Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8167.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= 8169. 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,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01047 SCF Done: E(RAPF) = -1794.20919807 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01053 -24.77430 -24.76612 -19.19524 -14.47593 Alpha occ. eigenvalues -- -14.41233 -14.38071 -14.37895 -14.37452 -10.31457 Alpha occ. eigenvalues -- -10.31098 -10.30063 -10.29070 -10.28818 -10.27052 Alpha occ. eigenvalues -- -10.26815 -10.26503 -10.26402 -10.26395 -10.25523 Alpha occ. eigenvalues -- -10.24970 -10.24334 -10.24213 -10.24131 -10.23688 Alpha occ. eigenvalues -- -10.23439 -10.23299 -10.23167 -10.23015 -10.22633 Alpha occ. eigenvalues -- -10.20302 -8.02689 -5.97331 -5.96967 -5.96703 Alpha occ. eigenvalues -- -1.25872 -1.25578 -1.12126 -1.06053 -1.00002 Alpha occ. eigenvalues -- -0.93996 -0.93426 -0.89951 -0.89813 -0.87564 Alpha occ. eigenvalues -- -0.84505 -0.82744 -0.81770 -0.79012 -0.78370 Alpha occ. eigenvalues -- -0.78192 -0.76341 -0.74642 -0.68980 -0.67416 Alpha occ. eigenvalues -- -0.65601 -0.65518 -0.65271 -0.64167 -0.62310 Alpha occ. eigenvalues -- -0.61610 -0.60389 -0.58108 -0.57445 -0.56162 Alpha occ. eigenvalues -- -0.55578 -0.55119 -0.53370 -0.53109 -0.51174 Alpha occ. eigenvalues -- -0.50853 -0.49839 -0.49129 -0.48817 -0.48083 Alpha occ. eigenvalues -- -0.47812 -0.47017 -0.46175 -0.45891 -0.45344 Alpha occ. eigenvalues -- -0.44922 -0.44642 -0.44395 -0.44193 -0.43622 Alpha occ. eigenvalues -- -0.42566 -0.41601 -0.41397 -0.40255 -0.39945 Alpha occ. eigenvalues -- -0.38834 -0.38614 -0.38229 -0.37810 -0.37488 Alpha occ. eigenvalues -- -0.37180 -0.37023 -0.36876 -0.36458 -0.35711 Alpha occ. eigenvalues -- -0.34729 -0.33685 -0.31627 -0.30915 -0.30542 Alpha occ. eigenvalues -- -0.30174 -0.29406 -0.28641 -0.28236 -0.28123 Alpha occ. eigenvalues -- -0.27305 -0.25868 -0.23858 Alpha virt. eigenvalues -- -0.06620 -0.03143 -0.01647 -0.01480 -0.00606 Alpha virt. eigenvalues -- -0.00264 0.01397 0.03091 0.03612 0.04320 Alpha virt. eigenvalues -- 0.08314 0.08938 0.10205 0.10734 0.10910 Alpha virt. eigenvalues -- 0.12655 0.13088 0.13206 0.13980 0.14686 Alpha virt. eigenvalues -- 0.15007 0.15315 0.15713 0.15904 0.16961 Alpha virt. eigenvalues -- 0.17346 0.17690 0.17756 0.18224 0.18598 Alpha virt. eigenvalues -- 0.19061 0.20011 0.20257 0.20935 0.21525 Alpha virt. eigenvalues -- 0.21895 0.22267 0.22718 0.23752 0.24481 Alpha virt. eigenvalues -- 0.25196 0.25508 0.26137 0.26990 0.27508 Alpha virt. eigenvalues -- 0.29012 0.30141 0.30299 0.30935 0.32303 Alpha virt. eigenvalues -- 0.33096 0.33559 0.34591 0.35477 0.36820 Alpha virt. eigenvalues -- 0.37730 0.38352 0.39031 0.40221 0.40527 Alpha virt. eigenvalues -- 0.43457 0.43853 0.44984 0.45343 0.48365 Alpha virt. eigenvalues -- 0.48826 0.50124 0.50424 0.51067 0.51956 Alpha virt. eigenvalues -- 0.52095 0.52727 0.52952 0.53517 0.54220 Alpha virt. eigenvalues -- 0.54392 0.54618 0.55007 0.55148 0.56304 Alpha virt. eigenvalues -- 0.57113 0.57507 0.57567 0.58472 0.58584 Alpha virt. eigenvalues -- 0.58925 0.59255 0.59433 0.59879 0.60322 Alpha virt. eigenvalues -- 0.60824 0.61270 0.62072 0.62266 0.63002 Alpha virt. eigenvalues -- 0.63754 0.64839 0.65175 0.65691 0.65749 Alpha virt. eigenvalues -- 0.65908 0.66254 0.66616 0.66802 0.67900 Alpha virt. eigenvalues -- 0.68724 0.70072 0.71145 0.71303 0.72705 Alpha virt. eigenvalues -- 0.72825 0.73911 0.74686 0.75017 0.75913 Alpha virt. eigenvalues -- 0.76984 0.77594 0.78375 0.78661 0.79092 Alpha virt. eigenvalues -- 0.79424 0.80072 0.80115 0.80866 0.81178 Alpha virt. eigenvalues -- 0.81802 0.82302 0.82863 0.83154 0.83950 Alpha virt. eigenvalues -- 0.84193 0.84440 0.84693 0.85836 0.86411 Alpha virt. eigenvalues -- 0.87188 0.87268 0.88064 0.88332 0.88660 Alpha virt. eigenvalues -- 0.89233 0.89780 0.90373 0.90808 0.91611 Alpha virt. eigenvalues -- 0.92767 0.93515 0.94237 0.95231 0.95705 Alpha virt. eigenvalues -- 0.95731 0.96234 0.97621 0.98472 0.98994 Alpha virt. eigenvalues -- 0.99515 1.00043 1.00487 1.02024 1.02668 Alpha virt. eigenvalues -- 1.04030 1.05119 1.05530 1.07487 1.09196 Alpha virt. eigenvalues -- 1.10713 1.11855 1.12742 1.13649 1.14129 Alpha virt. eigenvalues -- 1.15099 1.15658 1.16820 1.17113 1.17983 Alpha virt. eigenvalues -- 1.18819 1.19363 1.21218 1.22023 1.22196 Alpha virt. eigenvalues -- 1.22849 1.23317 1.25295 1.25882 1.27691 Alpha virt. eigenvalues -- 1.28350 1.28589 1.30046 1.30737 1.31297 Alpha virt. eigenvalues -- 1.32755 1.33059 1.34343 1.35245 1.36008 Alpha virt. eigenvalues -- 1.36622 1.37035 1.37309 1.37743 1.37929 Alpha virt. eigenvalues -- 1.38366 1.39054 1.39477 1.40063 1.41431 Alpha virt. eigenvalues -- 1.42933 1.43122 1.43666 1.44602 1.45420 Alpha virt. eigenvalues -- 1.46608 1.47544 1.48479 1.49349 1.50049 Alpha virt. eigenvalues -- 1.51606 1.51738 1.51980 1.53301 1.54325 Alpha virt. eigenvalues -- 1.56770 1.58644 1.59819 1.62784 1.63224 Alpha virt. eigenvalues -- 1.64796 1.65818 1.67927 1.68777 1.70419 Alpha virt. eigenvalues -- 1.71965 1.73431 1.74819 1.75004 1.75705 Alpha virt. eigenvalues -- 1.76513 1.77003 1.77199 1.78238 1.79653 Alpha virt. eigenvalues -- 1.80180 1.80436 1.81036 1.81476 1.81876 Alpha virt. eigenvalues -- 1.81933 1.83128 1.84791 1.85611 1.86248 Alpha virt. eigenvalues -- 1.87170 1.88482 1.89291 1.90084 1.91141 Alpha virt. eigenvalues -- 1.91637 1.92066 1.92597 1.93020 1.93301 Alpha virt. eigenvalues -- 1.93429 1.94128 1.95146 1.95829 1.96530 Alpha virt. eigenvalues -- 1.96702 1.97709 1.98009 1.98227 2.00031 Alpha virt. eigenvalues -- 2.00748 2.00994 2.02616 2.03766 2.05196 Alpha virt. eigenvalues -- 2.05482 2.06157 2.06266 2.06625 2.08386 Alpha virt. eigenvalues -- 2.08623 2.09822 2.10670 2.11230 2.12216 Alpha virt. eigenvalues -- 2.12455 2.12960 2.14537 2.15219 2.16412 Alpha virt. eigenvalues -- 2.17701 2.18539 2.20273 2.21506 2.22392 Alpha virt. eigenvalues -- 2.23036 2.24184 2.24786 2.25761 2.26045 Alpha virt. eigenvalues -- 2.27003 2.27476 2.27981 2.28565 2.29688 Alpha virt. eigenvalues -- 2.30089 2.30991 2.31167 2.32311 2.33232 Alpha virt. eigenvalues -- 2.34865 2.35320 2.35855 2.37172 2.38086 Alpha virt. eigenvalues -- 2.38935 2.39950 2.40016 2.40932 2.41472 Alpha virt. eigenvalues -- 2.42279 2.44034 2.45415 2.45892 2.46898 Alpha virt. eigenvalues -- 2.47948 2.49114 2.49272 2.50172 2.50423 Alpha virt. eigenvalues -- 2.51157 2.52701 2.54039 2.54369 2.55834 Alpha virt. eigenvalues -- 2.57073 2.57161 2.57892 2.58575 2.58840 Alpha virt. eigenvalues -- 2.58963 2.59533 2.60425 2.61284 2.61607 Alpha virt. eigenvalues -- 2.61868 2.64183 2.64798 2.65996 2.66481 Alpha virt. eigenvalues -- 2.67595 2.68825 2.69122 2.69365 2.70070 Alpha virt. eigenvalues -- 2.72051 2.73178 2.75143 2.76072 2.76353 Alpha virt. eigenvalues -- 2.77482 2.78754 2.79628 2.80458 2.82559 Alpha virt. eigenvalues -- 2.83500 2.83646 2.84628 2.87213 2.89051 Alpha virt. eigenvalues -- 2.90006 2.91603 2.91690 2.94243 2.94802 Alpha virt. eigenvalues -- 2.96850 2.98580 3.01858 3.04753 3.05520 Alpha virt. eigenvalues -- 3.06098 3.07435 3.09298 3.10928 3.13272 Alpha virt. eigenvalues -- 3.14341 3.18546 3.19350 3.20110 3.20523 Alpha virt. eigenvalues -- 3.24559 3.26196 3.26961 3.31236 3.32587 Alpha virt. eigenvalues -- 3.36340 3.36813 3.39541 3.40917 3.46356 Alpha virt. eigenvalues -- 3.47527 3.48312 3.48758 3.50620 3.52738 Alpha virt. eigenvalues -- 3.54949 3.56784 3.57815 3.78955 3.80016 Alpha virt. eigenvalues -- 3.84513 3.97468 4.03384 4.06511 4.08150 Alpha virt. eigenvalues -- 4.09421 4.10978 4.14948 4.15690 4.16408 Alpha virt. eigenvalues -- 4.18332 4.19688 4.23449 4.29351 4.32875 Alpha virt. eigenvalues -- 4.36866 4.37758 4.42360 4.43568 4.44173 Alpha virt. eigenvalues -- 4.44891 4.49256 4.54008 4.60302 4.64841 Alpha virt. eigenvalues -- 4.65151 4.77166 4.87426 4.91873 5.33157 Alpha virt. eigenvalues -- 5.70653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.336388 -0.000055 -0.000000 -0.000011 0.000006 -0.082860 2 F -0.000055 9.102748 -0.000001 0.000014 -0.000523 -0.000000 3 F -0.000000 -0.000001 9.081899 0.000000 -0.000000 -0.000000 4 O -0.000011 0.000014 0.000000 8.231819 -0.005519 0.003678 5 N 0.000006 -0.000523 -0.000000 -0.005519 6.760495 0.000010 6 N -0.082860 -0.000000 -0.000000 0.003678 0.000010 6.903121 7 N -0.000002 -0.000003 -0.000000 -0.018209 0.257258 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074806 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001675 0.000775 0.000000 0.223100 -0.036659 -0.003219 11 C -0.064570 -0.006023 -0.000000 -0.064201 0.003787 -0.063925 12 C 0.002363 -0.003623 -0.000000 -0.043715 0.227818 -0.003996 13 C -0.000198 -0.058801 0.000021 -0.055368 -0.008892 0.000048 14 C 0.003222 0.000092 -0.000000 -0.004040 -0.000083 -0.006490 15 C 0.294121 -0.000036 0.000000 -0.003639 0.000316 0.438600 16 C -0.000064 0.272137 0.003355 0.003107 -0.000172 -0.000001 17 C 0.000004 0.002984 0.003239 -0.008233 0.000938 0.000002 18 C -0.087683 -0.000000 -0.000000 0.000320 -0.000005 0.428661 19 C -0.000001 -0.037203 -0.037337 -0.000052 -0.000040 0.000000 20 C -0.000000 -0.000023 -0.041221 0.000925 -0.000000 0.000000 21 C -0.000001 0.000089 0.000000 -0.000229 0.384677 -0.000000 22 C 0.317790 0.000000 0.000000 -0.000010 -0.000000 -0.111888 23 C -0.000000 0.002574 0.288150 -0.000016 0.000013 0.000000 24 C 0.003086 -0.000000 -0.000000 0.000017 -0.000000 -0.067286 25 C 0.000000 -0.000000 0.000000 0.000292 -0.108986 -0.000000 26 C 0.000249 0.000000 0.000000 0.000000 0.000000 0.004822 27 C 0.000144 -0.000000 0.000000 -0.000082 0.000000 -0.008928 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001111 0.013362 0.000000 0.003179 -0.000015 0.003792 33 H -0.001609 0.000152 0.000000 -0.000480 -0.037172 0.002251 34 H 0.001333 0.012691 0.000000 0.003447 -0.032994 0.000167 35 H 0.000238 -0.000002 -0.000000 0.007936 -0.000002 0.007435 36 H -0.000180 0.000006 0.000000 -0.000391 -0.000001 0.000256 37 H 0.001101 -0.000000 0.000000 0.000210 0.000001 -0.000338 38 H 0.000013 0.000001 0.000000 0.287020 -0.008829 0.000035 39 H 0.000000 -0.000020 -0.000021 0.021035 0.000048 -0.000000 40 H 0.000000 -0.000493 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000929 0.000004 -0.000001 0.000000 42 H -0.000000 0.000389 0.000000 0.000001 -0.040558 -0.000000 43 H -0.028811 0.000000 -0.000000 -0.000000 0.000000 0.003917 44 H 0.000000 -0.000000 0.000000 0.000005 0.004984 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000128 -0.000000 -0.000000 0.000367 -0.000000 0.017873 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 -0.001675 -0.064570 0.002363 2 F -0.000003 0.000002 0.000000 0.000775 -0.006023 -0.003623 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018209 -0.000017 -0.000000 0.223100 -0.064201 -0.043715 5 N 0.257258 -0.074806 0.000000 -0.036659 0.003787 0.227818 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.063925 -0.003996 7 N 6.843228 -0.063472 -0.000000 -0.000399 -0.000002 -0.057537 8 N -0.063472 6.759820 0.000000 -0.000180 0.000001 0.005313 9 N -0.000000 0.000000 6.746055 -0.000000 0.000000 0.000000 10 C -0.000399 -0.000180 -0.000000 4.955575 0.346762 0.336284 11 C -0.000002 0.000001 0.000000 0.346762 5.158888 -0.053987 12 C -0.057537 0.005313 0.000000 0.336284 -0.053987 5.070132 13 C -0.001001 -0.000380 -0.000000 0.281792 -0.068235 -0.067956 14 C -0.000001 -0.000000 -0.000000 -0.045514 0.354209 0.005240 15 C -0.000023 -0.000000 0.000000 -0.039061 0.321159 -0.007865 16 C -0.000022 -0.000054 0.000000 -0.051000 -0.000365 -0.004862 17 C 0.000707 -0.000078 -0.000000 -0.041899 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0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000179 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 0.461727 -0.000000 0.002167 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496432 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002167 -0.000000 0.530964 -0.000131 -0.004191 0.000015 46 H -0.000010 -0.000000 -0.000131 0.520517 0.000014 -0.004189 47 H -0.000001 0.000000 -0.004191 0.000014 0.516337 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004189 -0.000133 0.518536 Mulliken charges: 1 1 S 0.308658 2 F -0.301210 3 F -0.295586 4 O -0.582263 5 N -0.285095 6 N -0.466443 7 N -0.328303 8 N -0.514126 9 N -0.540030 10 C 0.217512 11 C -0.147754 12 C -0.117637 13 C -0.008057 14 C -0.381559 15 C 0.033537 16 C 0.338652 17 C -0.152705 18 C 0.256307 19 C -0.242365 20 C -0.192651 21 C 0.277125 22 C -0.391815 23 C 0.361457 24 C 0.053425 25 C 0.207977 26 C -0.157950 27 C -0.147317 28 C -0.118828 29 C -0.113256 30 C 0.039069 31 C 0.281480 32 H 0.163543 33 H 0.198037 34 H 0.185676 35 H 0.161360 36 H 0.144704 37 H 0.146070 38 H 0.351051 39 H 0.162227 40 H 0.179662 41 H 0.165836 42 H 0.200042 43 H 0.203811 44 H 0.175756 45 H 0.160497 46 H 0.166801 47 H 0.173083 48 H 0.171595 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308658 2 F -0.301210 3 F -0.295586 4 O -0.231212 5 N -0.285095 6 N -0.466443 7 N -0.328303 8 N -0.514126 9 N -0.540030 10 C 0.217512 11 C 0.015789 12 C 0.266076 13 C -0.008057 14 C 0.070576 15 C 0.033537 16 C 0.338652 17 C 0.009522 18 C 0.256307 19 C -0.062703 20 C -0.026815 21 C 0.477167 22 C -0.188004 23 C 0.361457 24 C 0.053425 25 C 0.383732 26 C 0.002547 27 C 0.019483 28 C 0.054255 29 C 0.058339 30 C 0.039069 31 C 0.281480 Electronic spatial extent (au): = 17333.7582 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3410 Y= -3.4480 Z= 5.4974 Tot= 8.4046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.1546 YY= -190.3452 ZZ= -165.3939 XY= -5.7167 XZ= 25.8974 YZ= -6.2025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1900 YY= 11.6194 ZZ= 36.5707 XY= -5.7167 XZ= 25.8974 YZ= -6.2025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -617.2434 YYY= 6.9645 ZZZ= -36.4004 XYY= 11.6437 XXY= -149.1495 XXZ= 226.7763 XZZ= -28.3311 YZZ= 13.7869 YYZ= -35.7084 XYZ= 22.6109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25302.2408 YYYY= -3022.2526 ZZZZ= -1921.3860 XXXY= -798.5115 XXXZ= 1650.5766 YYYX= 332.9850 YYYZ= 48.7399 ZZZX= 38.3579 ZZZY= 154.7143 XXYY= -3883.3346 XXZZ= -3346.5773 YYZZ= -810.9075 XXYZ= 103.2635 YYXZ= 57.4931 ZZXY= -58.0430 N-N= 3.094803900046D+03 E-N=-1.038958696878D+04 KE= 1.781271532714D+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 0.001183498 0.000585468 -0.001333471 2 9 -0.000445746 -0.000027005 -0.001829367 3 9 -0.002240166 -0.000294828 -0.000616405 4 8 0.001419565 0.001361132 -0.001998858 5 7 -0.001833994 0.001085563 0.000973375 6 7 0.000938231 0.000480402 -0.001906493 7 7 -0.000781426 0.001330328 0.000235970 8 7 -0.000217245 0.001223575 -0.001150501 9 7 0.001361610 0.000479281 -0.000649787 10 6 -0.001377839 -0.000807840 0.002292856 11 6 -0.000483223 0.000021554 0.000443978 12 6 0.000079579 -0.001236504 0.000769843 13 6 0.000346433 0.000156500 -0.000569795 14 6 -0.000184093 -0.000019039 0.000439048 15 6 -0.001759228 -0.000865383 0.002407341 16 6 0.000446998 -0.000368631 0.002195212 17 6 0.000598329 -0.000004455 0.000281689 18 6 0.000277301 -0.000052336 0.000634484 19 6 -0.000727277 -0.000088000 -0.000079878 20 6 -0.001016348 0.000080724 -0.000885542 21 6 0.001378307 -0.004367238 0.002750372 22 6 -0.000128445 -0.000268801 0.000141856 23 6 0.003330494 0.000361660 0.001091260 24 6 -0.000745296 -0.000099545 0.000277436 25 6 0.001288434 0.001311188 -0.002992474 26 6 0.000565001 -0.000439503 0.001281155 27 6 0.000430555 0.000146420 -0.000286462 28 6 0.001270270 -0.000077096 0.000825871 29 6 -0.000280814 0.000672533 -0.002161620 30 6 -0.000159449 -0.000072144 0.000124834 31 6 -0.002391436 -0.000765614 0.000944524 32 1 0.000419622 0.000032938 -0.000487875 33 1 -0.000386089 0.000360384 0.000445251 34 1 0.000365962 0.000331944 -0.000240311 35 1 -0.000054555 -0.000485748 -0.000413103 36 1 0.000113828 -0.000080058 -0.000033597 37 1 -0.000145858 0.000091768 -0.000003187 38 1 -0.000765694 -0.000109431 -0.000281906 39 1 -0.000610637 0.000153468 -0.000387806 40 1 0.000073729 -0.000024760 0.000259490 41 1 0.000280826 0.000065390 -0.000255603 42 1 0.000322171 -0.000081533 0.000040766 43 1 0.000013418 -0.000102451 0.000325482 44 1 0.000104284 0.000098131 -0.000325554 45 1 0.000216817 0.000240227 -0.000290931 46 1 0.000750178 0.000338709 -0.000435623 47 1 -0.000392301 -0.000222504 0.000482419 48 1 -0.000448282 -0.000048838 -0.000048366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004367238 RMS 0.000999953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003704943 RMS 0.000637748 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=-6.84652951D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07950735 RMS(Int)= 0.00184170 Iteration 2 RMS(Cart)= 0.00346043 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00093 0.00000 -0.00301 -0.00301 3.31020 R2 3.24016 -0.00100 0.00000 -0.00337 -0.00337 3.23679 R3 2.56038 -0.00186 0.00000 -0.00344 -0.00344 2.55695 R4 2.52789 0.00234 0.00000 0.00405 0.00405 2.53194 R5 2.64975 0.00258 0.00000 0.00569 0.00569 2.65544 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84602 R7 2.55189 0.00182 0.00000 0.00297 0.00297 2.55486 R8 2.73588 0.00049 0.00000 0.00128 0.00128 2.73716 R9 2.54079 -0.00211 0.00000 -0.00385 -0.00386 2.53693 R10 2.44933 0.00249 0.00000 0.00387 0.00387 2.45321 R11 2.60065 0.00148 0.00000 0.00316 0.00316 2.60380 R12 2.50272 -0.00090 0.00000 -0.00154 -0.00154 2.50118 R13 2.49601 0.00370 0.00000 0.00622 0.00622 2.50223 R14 2.55541 0.00152 0.00000 0.00304 0.00304 2.55845 R15 2.19714 0.00158 0.00000 0.00125 0.00125 2.19839 R16 2.95332 0.00068 0.00000 0.00256 0.00256 2.95587 R17 2.92331 0.00043 0.00000 0.00154 0.00154 2.92485 R18 2.90072 0.00013 0.00000 0.00044 0.00044 2.90116 R19 2.89307 0.00029 0.00000 0.00100 0.00100 2.89407 R20 2.84367 0.00077 0.00000 0.00240 0.00240 2.84608 R21 2.06967 -0.00060 0.00000 -0.00175 -0.00175 2.06792 R22 2.06594 -0.00025 0.00000 -0.00073 -0.00073 2.06521 R23 2.06024 -0.00046 0.00000 -0.00132 -0.00132 2.05892 R24 2.63601 0.00044 0.00000 0.00096 0.00096 2.63697 R25 2.63959 0.00064 0.00000 0.00142 0.00142 2.64101 R26 2.06122 0.00006 0.00000 0.00018 0.00018 2.06140 R27 2.06565 -0.00008 0.00000 -0.00023 -0.00023 2.06542 R28 2.06593 -0.00013 0.00000 -0.00039 -0.00039 2.06555 R29 2.61715 0.00012 0.00000 0.00023 0.00023 2.61738 R30 2.62874 0.00027 0.00000 0.00058 0.00058 2.62932 R31 2.04901 -0.00009 0.00000 -0.00024 -0.00024 2.04877 R32 2.59547 -0.00005 0.00000 -0.00024 -0.00024 2.59522 R33 2.77817 0.00017 0.00000 0.00047 0.00047 2.77864 R34 2.62203 0.00003 0.00000 0.00003 0.00003 2.62206 R35 2.04713 0.00015 0.00000 0.00041 0.00041 2.04754 R36 2.62027 0.00013 0.00000 0.00027 0.00026 2.62053 R37 2.04866 0.00015 0.00000 0.00043 0.00043 2.04909 R38 2.04347 -0.00007 0.00000 -0.00018 -0.00018 2.04328 R39 2.04175 0.00026 0.00000 0.00074 0.00074 2.04248 R40 2.64974 0.00110 0.00000 0.00243 0.00243 2.65217 R41 2.64975 0.00146 0.00000 0.00319 0.00319 2.65295 R42 2.04317 0.00030 0.00000 0.00084 0.00084 2.04401 R43 2.61738 -0.00026 0.00000 -0.00053 -0.00053 2.61686 R44 2.05133 -0.00036 0.00000 -0.00101 -0.00101 2.05033 R45 2.61908 -0.00046 0.00000 -0.00096 -0.00096 2.61812 R46 2.04955 -0.00040 0.00000 -0.00111 -0.00111 2.04843 R47 2.64986 0.00114 0.00000 0.00252 0.00252 2.65238 R48 2.05024 -0.00006 0.00000 -0.00018 -0.00018 2.05006 R49 2.64814 0.00078 0.00000 0.00172 0.00172 2.64987 R50 2.05044 0.00002 0.00000 0.00004 0.00004 2.05048 R51 2.70211 -0.00110 0.00000 -0.00267 -0.00267 2.69944 A1 1.55971 0.00107 0.00000 0.00323 0.00323 1.56294 A2 1.87450 -0.00037 0.00000 -0.00228 -0.00228 1.87222 A3 2.09578 -0.00030 0.00000 -0.00086 -0.00086 2.09492 A4 1.90842 0.00062 0.00000 0.00195 0.00194 1.91037 A5 2.27824 -0.00032 0.00000 -0.00092 -0.00092 2.27732 A6 1.95999 -0.00077 0.00000 -0.00166 -0.00165 1.95834 A7 1.79074 0.00154 0.00000 0.00523 0.00523 1.79597 A8 1.78904 0.00133 0.00000 0.00733 0.00733 1.79637 A9 1.87317 0.00072 0.00000 0.00661 0.00661 1.87978 A10 1.90497 -0.00015 0.00000 -0.00064 -0.00065 1.90433 A11 1.93300 -0.00052 0.00000 -0.00525 -0.00525 1.92775 A12 1.91914 -0.00029 0.00000 -0.00021 -0.00021 1.91893 A13 1.90517 -0.00020 0.00000 -0.00134 -0.00133 1.90383 A14 1.92765 0.00044 0.00000 0.00097 0.00097 1.92862 A15 1.93771 0.00033 0.00000 0.00457 0.00453 1.94225 A16 1.96820 0.00030 0.00000 0.00587 0.00583 1.97403 A17 1.85570 -0.00018 0.00000 -0.00348 -0.00346 1.85224 A18 1.91768 -0.00010 0.00000 0.00271 0.00266 1.92034 A19 1.90683 -0.00034 0.00000 -0.00775 -0.00774 1.89909 A20 1.87489 -0.00004 0.00000 -0.00292 -0.00291 1.87198 A21 1.94773 -0.00055 0.00000 -0.00224 -0.00224 1.94548 A22 1.89449 -0.00037 0.00000 -0.00590 -0.00590 1.88859 A23 1.87874 0.00032 0.00000 0.00297 0.00297 1.88170 A24 1.88993 0.00060 0.00000 0.00347 0.00346 1.89339 A25 1.94354 0.00028 0.00000 0.00374 0.00374 1.94727 A26 1.90870 -0.00030 0.00000 -0.00239 -0.00239 1.90630 A27 2.15182 -0.00044 0.00000 -0.00184 -0.00184 2.14998 A28 2.10269 0.00044 0.00000 0.00169 0.00169 2.10438 A29 2.02863 0.00000 0.00000 0.00015 0.00015 2.02878 A30 1.91706 0.00096 0.00000 0.00683 0.00683 1.92388 A31 1.93154 0.00000 0.00000 -0.00034 -0.00034 1.93120 A32 1.92188 -0.00023 0.00000 -0.00192 -0.00192 1.91996 A33 1.90171 -0.00039 0.00000 -0.00147 -0.00148 1.90023 A34 1.89815 -0.00029 0.00000 -0.00112 -0.00112 1.89703 A35 1.89294 -0.00007 0.00000 -0.00211 -0.00211 1.89083 A36 1.98190 -0.00050 0.00000 -0.00140 -0.00141 1.98049 A37 2.11087 -0.00017 0.00000 -0.00107 -0.00109 2.10978 A38 2.19021 0.00067 0.00000 0.00227 0.00225 2.19246 A39 2.08300 -0.00004 0.00000 -0.00019 -0.00020 2.08280 A40 2.04122 0.00007 0.00000 0.00027 0.00027 2.04148 A41 2.15897 -0.00003 0.00000 -0.00009 -0.00009 2.15888 A42 2.13395 0.00007 0.00000 0.00049 0.00048 2.13444 A43 2.04949 0.00069 0.00000 0.00430 0.00430 2.05378 A44 2.09971 -0.00076 0.00000 -0.00474 -0.00475 2.09496 A45 1.99888 0.00023 0.00000 0.00101 0.00101 1.99988 A46 2.07271 0.00127 0.00000 0.00504 0.00504 2.07775 A47 2.21158 -0.00150 0.00000 -0.00603 -0.00603 2.20554 A48 2.05018 -0.00025 0.00000 -0.00119 -0.00119 2.04899 A49 2.11160 -0.00011 0.00000 -0.00085 -0.00085 2.11075 A50 2.12140 0.00036 0.00000 0.00204 0.00204 2.12345 A51 2.06914 -0.00047 0.00000 -0.00207 -0.00207 2.06707 A52 2.12319 -0.00012 0.00000 -0.00121 -0.00121 2.12198 A53 2.09086 0.00060 0.00000 0.00327 0.00327 2.09413 A54 1.93030 -0.00147 0.00000 -0.00601 -0.00601 1.92429 A55 2.14337 0.00047 0.00000 0.00133 0.00133 2.14469 A56 2.20950 0.00101 0.00000 0.00468 0.00468 2.21418 A57 1.92428 -0.00004 0.00000 -0.00118 -0.00118 1.92310 A58 2.10812 -0.00020 0.00000 -0.00078 -0.00078 2.10734 A59 2.25077 0.00024 0.00000 0.00195 0.00195 2.25272 A60 2.07046 -0.00020 0.00000 -0.00077 -0.00077 2.06969 A61 2.08724 -0.00049 0.00000 -0.00193 -0.00194 2.08531 A62 2.12548 0.00069 0.00000 0.00271 0.00271 2.12818 A63 2.12927 -0.00129 0.00000 -0.00517 -0.00517 2.12410 A64 2.08134 0.00118 0.00000 0.00466 0.00466 2.08600 A65 2.07257 0.00011 0.00000 0.00051 0.00051 2.07308 A66 2.00623 -0.00202 0.00000 -0.00848 -0.00848 1.99775 A67 2.12190 0.00081 0.00000 0.00303 0.00303 2.12493 A68 2.15505 0.00120 0.00000 0.00544 0.00544 2.16049 A69 2.10991 -0.00016 0.00000 -0.00055 -0.00055 2.10935 A70 2.09909 0.00032 0.00000 0.00176 0.00176 2.10085 A71 2.07415 -0.00016 0.00000 -0.00120 -0.00120 2.07295 A72 2.10794 0.00039 0.00000 0.00181 0.00181 2.10975 A73 2.06872 0.00067 0.00000 0.00446 0.00446 2.07318 A74 2.10653 -0.00105 0.00000 -0.00627 -0.00627 2.10026 A75 2.09334 -0.00053 0.00000 -0.00223 -0.00223 2.09111 A76 2.10213 -0.00041 0.00000 -0.00308 -0.00308 2.09905 A77 2.08771 0.00094 0.00000 0.00531 0.00531 2.09302 A78 2.09493 -0.00099 0.00000 -0.00438 -0.00438 2.09055 A79 2.10090 0.00003 0.00000 -0.00070 -0.00070 2.10020 A80 2.08735 0.00096 0.00000 0.00508 0.00508 2.09243 A81 2.08767 0.00118 0.00000 0.00485 0.00485 2.09252 A82 2.09576 -0.00034 0.00000 -0.00143 -0.00143 2.09433 A83 2.09976 -0.00084 0.00000 -0.00342 -0.00342 2.09634 A84 3.14028 0.00005 0.00000 0.00273 0.00273 3.14301 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14075 D1 0.00636 -0.00003 0.00000 -0.00056 -0.00056 0.00581 D2 3.12720 -0.00015 0.00000 -0.01032 -0.01031 3.11690 D3 -0.00496 0.00005 0.00000 0.00248 0.00248 -0.00248 D4 3.13121 0.00003 0.00000 0.00127 0.00127 3.13247 D5 -2.77200 -0.00049 0.00000 -0.02834 -0.02835 -2.80035 D6 -0.69278 -0.00051 0.00000 -0.02516 -0.02516 -0.71794 D7 1.43309 -0.00040 0.00000 -0.02776 -0.02775 1.40534 D8 3.10663 -0.00005 0.00000 -0.00132 -0.00134 3.10529 D9 0.00209 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-0.00420 3.14075 D28 -0.00806 0.00000 0.00000 -0.00025 -0.00024 -0.00831 D29 3.13937 -0.00000 0.00000 0.00025 0.00025 3.13962 D30 -0.89063 -0.00024 0.00000 -0.05396 -0.05397 -0.94460 D31 1.27010 0.00010 0.00000 -0.04255 -0.04254 1.22756 D32 -2.96283 0.00009 0.00000 -0.04506 -0.04505 -3.00788 D33 -2.96073 -0.00032 0.00000 -0.05694 -0.05696 -3.01768 D34 -0.80000 0.00002 0.00000 -0.04553 -0.04553 -0.84552 D35 1.25026 0.00002 0.00000 -0.04803 -0.04804 1.20222 D36 1.20527 -0.00055 0.00000 -0.05716 -0.05717 1.14810 D37 -2.91718 -0.00021 0.00000 -0.04575 -0.04574 -2.96292 D38 -0.86692 -0.00022 0.00000 -0.04825 -0.04825 -0.91518 D39 1.16834 -0.00071 0.00000 -0.05637 -0.05637 1.11197 D40 -0.91578 -0.00030 0.00000 -0.04997 -0.04997 -0.96575 D41 -3.01490 -0.00049 0.00000 -0.05155 -0.05155 -3.06645 D42 -3.06442 -0.00010 0.00000 -0.04885 -0.04886 -3.11328 D43 1.13464 0.00031 0.00000 -0.04246 -0.04246 1.09219 D44 -0.96447 0.00013 0.00000 -0.04404 -0.04404 -1.00851 D45 -0.96076 -0.00025 0.00000 -0.05003 -0.05003 -1.01079 D46 -3.04488 0.00016 0.00000 -0.04364 -0.04363 -3.08851 D47 1.13919 -0.00003 0.00000 -0.04521 -0.04521 1.09398 D48 -3.07681 -0.00008 0.00000 -0.08122 -0.08122 3.12515 D49 0.07491 -0.00007 0.00000 -0.08038 -0.08038 -0.00546 D50 1.14769 -0.00054 0.00000 -0.08537 -0.08537 1.06232 D51 -1.98377 -0.00053 0.00000 -0.08452 -0.08453 -2.06829 D52 -0.96431 -0.00032 0.00000 -0.08486 -0.08486 -1.04917 D53 2.18741 -0.00031 0.00000 -0.08402 -0.08402 2.10340 D54 1.12185 0.00029 0.00000 0.01105 0.01106 1.13290 D55 -0.97865 0.00016 0.00000 0.00867 0.00867 -0.96997 D56 -3.07135 0.00039 0.00000 0.01275 0.01275 -3.05860 D57 -1.06745 -0.00025 0.00000 -0.00176 -0.00177 -1.06922 D58 3.11524 -0.00039 0.00000 -0.00415 -0.00415 3.11109 D59 1.02254 -0.00016 0.00000 -0.00006 -0.00007 1.02247 D60 -3.12021 0.00006 0.00000 0.00477 0.00477 -3.11545 D61 1.06248 -0.00008 0.00000 0.00239 0.00238 1.06486 D62 -1.03023 0.00016 0.00000 0.00647 0.00647 -1.02376 D63 1.94184 -0.00015 0.00000 -0.00087 -0.00087 1.94097 D64 -1.22312 -0.00030 0.00000 -0.01192 -0.01193 -1.23505 D65 -2.16959 0.00042 0.00000 0.01140 0.01141 -2.15818 D66 0.94864 0.00027 0.00000 0.00035 0.00036 0.94899 D67 -0.09707 -0.00007 0.00000 0.00191 0.00191 -0.09516 D68 3.02116 -0.00022 0.00000 -0.00914 -0.00915 3.01202 D69 0.00439 -0.00019 0.00000 -0.00804 -0.00805 -0.00365 D70 -3.13710 -0.00002 0.00000 -0.00094 -0.00094 -3.13804 D71 3.13625 -0.00020 0.00000 -0.00885 -0.00885 3.12740 D72 -0.00524 -0.00003 0.00000 -0.00174 -0.00174 -0.00698 D73 3.13626 0.00003 0.00000 0.00150 0.00151 3.13776 D74 0.00402 -0.00008 0.00000 -0.00385 -0.00386 0.00016 D75 0.00411 0.00005 0.00000 0.00230 0.00230 0.00641 D76 -3.12813 -0.00007 0.00000 -0.00305 -0.00306 -3.13119 D77 -3.13913 0.00017 0.00000 0.00739 0.00739 -3.13174 D78 0.00272 0.00014 0.00000 0.00600 0.00600 0.00871 D79 0.00236 0.00001 0.00000 0.00044 0.00044 0.00280 D80 -3.13897 -0.00002 0.00000 -0.00096 -0.00095 -3.13993 D81 -0.00025 -0.00003 0.00000 -0.00158 -0.00158 -0.00183 D82 -3.14158 -0.00003 0.00000 -0.00131 -0.00131 3.14030 D83 3.13173 0.00009 0.00000 0.00397 0.00396 3.13569 D84 -0.00960 0.00010 0.00000 0.00424 0.00423 -0.00537 D85 0.00291 -0.00007 0.00000 -0.00395 -0.00395 -0.00105 D86 -3.13269 -0.00004 0.00000 -0.00260 -0.00260 -3.13529 D87 3.13710 -0.00000 0.00000 0.00024 0.00023 3.13733 D88 0.00150 0.00003 0.00000 0.00159 0.00159 0.00308 D89 -3.02721 -0.00000 0.00000 -0.00074 -0.00074 -3.02794 D90 0.11558 -0.00001 0.00000 -0.00115 -0.00115 0.11443 D91 0.12207 -0.00007 0.00000 -0.00507 -0.00507 0.11700 D92 -3.01833 -0.00008 0.00000 -0.00549 -0.00549 -3.02382 D93 3.14127 0.00002 0.00000 0.00072 0.00072 -3.14119 D94 0.00189 0.00001 0.00000 0.00040 0.00040 0.00230 D95 -0.00058 0.00005 0.00000 0.00213 0.00213 0.00154 D96 -3.13996 0.00004 0.00000 0.00180 0.00181 -3.13815 D97 3.14093 -0.00000 0.00000 -0.00017 -0.00017 3.14075 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00044 -0.00044 -0.00136 D100 3.13843 -0.00000 0.00000 -0.00011 -0.00012 3.13831 D101 -3.13456 -0.00002 0.00000 -0.00093 -0.00093 -3.13549 D102 0.01698 -0.00006 0.00000 -0.00267 -0.00267 0.01431 D103 0.00584 -0.00001 0.00000 -0.00052 -0.00051 0.00532 D104 -3.12580 -0.00005 0.00000 -0.00225 -0.00225 -3.12805 D105 3.13535 0.00003 0.00000 0.00137 0.00137 3.13673 D106 -0.00447 0.00003 0.00000 0.00162 0.00162 -0.00285 D107 -0.00508 0.00002 0.00000 0.00097 0.00097 -0.00411 D108 3.13828 0.00003 0.00000 0.00122 0.00122 3.13950 D109 -0.00258 -0.00001 0.00000 -0.00032 -0.00032 -0.00290 D110 -3.13971 -0.00002 0.00000 -0.00080 -0.00080 -3.14052 D111 3.12920 0.00003 0.00000 0.00141 0.00141 3.13061 D112 -0.00793 0.00002 0.00000 0.00092 0.00093 -0.00701 D113 0.00108 -0.00001 0.00000 -0.00060 -0.00060 0.00049 D114 -3.13950 0.00000 0.00000 0.00007 0.00007 -3.13943 D115 3.14088 -0.00002 0.00000 -0.00084 -0.00084 3.14003 D116 0.00029 -0.00000 0.00000 -0.00018 -0.00018 0.00012 D117 -0.00151 0.00001 0.00000 0.00070 0.00069 -0.00082 D118 -3.14105 -0.00000 0.00000 -0.00007 -0.00007 -3.14112 D119 3.13566 0.00002 0.00000 0.00116 0.00116 3.13681 D120 -0.00388 0.00001 0.00000 0.00039 0.00039 -0.00349 D121 0.00226 -0.00000 0.00000 -0.00024 -0.00024 0.00202 D122 -3.14140 0.00001 0.00000 0.00053 0.00053 -3.14087 D123 -3.14034 -0.00002 0.00000 -0.00090 -0.00091 -3.14124 D124 -0.00081 -0.00000 0.00000 -0.00013 -0.00013 -0.00094 Item Value Threshold Converged? Maximum Force 0.003705 0.000002 NO RMS Force 0.000638 0.000001 NO Maximum Displacement 0.475472 0.000006 NO RMS Displacement 0.079862 0.000004 NO Predicted change in Energy=-3.732623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763619 -1.698754 2.601246 2 9 0 -3.564081 -1.280746 1.704863 3 9 0 -6.991515 -1.169612 -1.478490 4 8 0 -0.877523 0.288623 -1.225478 5 7 0 -2.112502 2.062458 0.714589 6 7 0 1.539602 -1.015769 0.256754 7 7 0 -1.726787 2.751471 -0.382825 8 7 0 -3.433733 3.804609 0.639980 9 7 0 8.623908 0.960764 -1.710359 10 6 0 -1.570113 -0.209583 -0.108922 11 6 0 -0.896268 -1.558945 0.305585 12 6 0 -1.464494 0.811159 1.049744 13 6 0 -3.040946 -0.471006 -0.462800 14 6 0 -0.827034 -2.531522 -0.875395 15 6 0 0.473605 -1.376056 0.904145 16 6 0 -3.965282 -0.986686 0.446534 17 6 0 -3.520430 -0.207007 -1.748717 18 6 0 2.650518 -0.964669 1.070257 19 6 0 -5.293262 -1.230404 0.137567 20 6 0 -4.844785 -0.434639 -2.109542 21 6 0 -3.130442 2.703706 1.310299 22 6 0 2.415930 -1.305541 2.379769 23 6 0 -5.711422 -0.943331 -1.153937 24 6 0 3.940980 -0.561874 0.491882 25 6 0 -2.552900 3.785560 -0.388002 26 6 0 5.131443 -0.619382 1.232971 27 6 0 3.992172 -0.105955 -0.834915 28 6 0 6.336240 -0.228857 0.672996 29 6 0 5.191891 0.286054 -1.406293 30 6 0 6.373601 0.227959 -0.653639 31 6 0 7.614354 0.631245 -1.235411 32 1 0 -1.534658 -1.991559 1.081977 33 1 0 -0.407153 1.013771 1.237686 34 1 0 -1.924526 0.431284 1.961414 35 1 0 -0.173789 -2.134222 -1.653450 36 1 0 -1.821403 -2.695661 -1.298341 37 1 0 -0.431106 -3.494850 -0.543771 38 1 0 -1.076559 1.242952 -1.288106 39 1 0 -2.819348 0.185001 -2.476880 40 1 0 -5.973470 -1.630736 0.879893 41 1 0 -5.204778 -0.224490 -3.110547 42 1 0 -3.604308 2.342313 2.212500 43 1 0 3.108055 -1.340064 3.209212 44 1 0 -2.508189 4.545929 -1.155982 45 1 0 5.123623 -0.979475 2.256429 46 1 0 3.073063 -0.063365 -1.408016 47 1 0 7.250879 -0.278197 1.254280 48 1 0 5.220920 0.638912 -2.431975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439282 0.000000 3 F 8.778744 4.679037 0.000000 4 O 4.613765 4.274038 6.290578 0.000000 5 N 5.096887 3.776868 6.249851 2.904397 0.000000 6 N 2.562277 5.311762 8.707164 3.121048 4.798224 7 N 5.908578 4.898251 6.655279 2.738053 1.351974 8 N 7.193839 5.197287 6.472140 4.730359 2.187763 9 N 9.351316 12.854384 15.761781 9.537510 11.061854 10 C 3.874137 2.900537 5.673533 1.405200 2.476797 11 C 2.836341 3.025326 6.362903 2.399585 3.842013 12 C 3.697473 3.035377 6.392448 2.407117 1.448444 13 C 5.036909 2.372364 4.138439 2.416425 2.943924 14 C 3.912891 3.964038 6.341872 2.842239 5.028431 15 C 1.751683 4.117420 7.838852 3.021919 4.306653 16 C 5.245219 1.353079 3.591277 3.735811 3.577977 17 C 6.284947 3.616910 3.612211 2.739413 3.633264 18 C 2.538344 6.254908 9.975316 4.391835 5.654764 19 C 6.555522 2.334313 2.345080 4.864574 4.614447 20 C 7.432611 4.111664 2.355178 4.128419 4.655811 21 C 6.017633 4.027354 6.139041 4.163945 1.342487 22 C 1.712834 6.018026 10.168808 5.136729 5.884125 23 C 7.523178 3.591330 1.339843 4.988928 5.047610 24 C 3.979640 7.636363 11.125249 5.185619 6.601618 25 C 7.071958 5.574049 6.741232 3.966966 2.092544 26 C 4.702670 8.733397 12.434665 6.555617 7.741816 27 C 4.976722 8.057764 11.053820 4.901240 6.661082 28 C 6.077240 10.009375 13.533033 7.477324 8.754033 29 C 6.293601 9.423439 12.270272 6.072108 7.810756 30 C 6.765973 10.324546 13.463281 7.273891 8.789277 31 C 8.190323 11.715730 14.718478 8.498792 10.023103 32 H 2.770558 2.238705 6.083492 3.309894 4.111439 33 H 3.253889 3.930554 7.449738 2.610415 2.069200 34 H 3.488920 2.384325 6.330102 3.357506 2.061707 35 H 4.378447 4.847759 6.887850 2.559019 5.194068 36 H 4.783612 3.749419 5.393638 3.130841 5.174583 37 H 3.813720 4.446812 7.022777 3.870230 5.940894 38 H 5.212191 4.638392 6.390886 0.976874 2.399073 39 H 6.494117 4.493330 4.498749 2.312451 3.769609 40 H 6.953852 2.570647 2.609793 5.838253 5.345473 41 H 8.391651 5.195742 2.597942 4.747832 5.424386 42 H 5.963231 3.658670 6.118022 4.844862 2.132497 43 H 2.448400 6.839882 11.135750 6.180932 6.712266 44 H 7.988589 6.576434 7.271289 4.559447 3.134204 45 H 4.432369 8.710408 12.679210 7.053050 7.999509 46 H 4.907362 7.431265 10.125438 3.970434 5.992884 47 H 6.776196 10.870671 14.529571 8.517124 9.666583 48 H 7.117972 9.898220 12.382386 6.226504 8.105950 6 7 8 9 10 6 N 0.000000 7 N 5.026973 0.000000 8 N 6.936639 2.251421 0.000000 9 N 7.613383 10.588006 12.609452 0.000000 10 C 3.233262 2.977820 4.488616 10.385200 0.000000 11 C 2.496175 4.443349 5.942916 10.052200 1.564180 12 C 3.604316 2.426079 3.606459 10.460230 1.547765 13 C 4.668613 3.481058 4.432977 11.818426 1.535227 14 C 3.029891 5.381653 7.016964 10.110071 2.555591 15 C 1.298180 4.851237 6.494333 8.872643 2.561981 16 C 5.508231 4.435370 4.824569 12.920234 2.578615 17 C 5.502721 3.719597 4.669738 12.200414 2.548072 18 C 1.377873 5.923002 7.742691 6.864438 4.446835 19 C 6.837274 5.370836 5.390882 14.209282 3.868420 20 C 6.833555 4.780665 5.246156 13.546668 3.844036 21 C 6.062488 2.199818 1.324122 12.260791 3.596675 22 C 2.314975 6.422879 7.959840 7.772019 4.825271 23 C 7.387330 5.488486 5.563176 14.471934 4.333691 24 C 2.455183 6.623213 8.571727 5.394267 5.554928 25 C 6.341691 1.323567 1.353875 11.603842 4.123703 26 C 3.743186 7.810811 9.658446 4.832946 6.846858 27 C 2.834537 6.409037 8.521261 4.832937 5.610420 28 C 4.878547 8.660804 10.569878 3.511268 7.944947 29 C 4.218967 7.415786 9.537760 3.510902 6.903153 30 C 5.073778 8.488683 10.519016 2.591822 7.974381 31 C 6.468525 9.616610 11.646783 1.163339 9.291415 32 H 3.329300 4.967785 6.115342 10.941198 2.143580 33 H 2.978442 2.717920 4.160074 9.500203 2.159265 34 H 4.123107 3.304214 3.924693 11.181759 2.196045 35 H 2.799201 5.281694 7.152396 9.326396 2.835405 36 H 4.066536 5.524343 6.972101 11.074463 2.767390 37 H 3.266554 6.381318 7.981173 10.159071 3.504199 38 H 3.785856 1.875622 3.979431 9.713752 1.934923 39 H 5.283470 3.487911 4.815999 11.495107 2.706199 40 H 7.563911 6.231574 6.004231 15.050208 4.731489 41 H 7.579677 5.328530 5.782446 13.949836 4.713891 42 H 6.446818 3.229274 2.154118 12.916144 4.004887 43 H 3.358902 7.281420 8.709971 7.740842 5.845789 44 H 7.022316 2.104386 2.152131 11.708302 4.958953 45 H 4.104294 8.234910 9.936233 5.634885 7.140989 46 H 2.455612 5.657992 7.841805 5.652622 4.823702 47 H 5.844463 9.615482 11.454589 3.494184 8.925969 48 H 4.849674 7.545367 9.713989 3.493515 7.227355 11 12 13 14 15 11 C 0.000000 12 C 2.548342 0.000000 13 C 2.524613 2.533167 0.000000 14 C 1.531474 3.909735 3.052436 0.000000 15 C 1.506080 2.925976 3.878108 2.488680 0.000000 16 C 3.125091 3.138478 1.395425 3.739333 4.479368 17 C 3.596403 3.618690 1.397563 3.663392 4.935248 18 C 3.676626 4.481887 5.914958 4.281818 2.221662 19 C 4.412451 4.433905 2.451541 4.760902 5.819417 20 C 4.763160 4.791604 2.442727 4.697058 6.184970 21 C 4.916419 2.534760 3.637401 6.122953 5.458807 22 C 3.916262 4.615958 6.209198 4.755622 2.440300 23 C 5.069012 5.096159 2.798607 5.143654 6.532802 24 C 4.942452 5.604960 7.047479 5.336940 3.585463 25 C 5.638193 3.478333 4.285106 6.566710 6.121410 26 C 6.170586 6.751770 8.347790 6.603404 4.730342 27 C 5.225779 5.845360 7.052409 5.395346 4.125263 28 C 7.362968 7.878771 9.448825 7.681946 5.978293 29 C 6.587885 7.114444 8.321233 6.666937 5.510259 30 C 7.547459 8.042224 9.442387 7.714471 6.309478 31 C 8.922012 9.363748 10.739986 9.021626 7.719926 32 H 1.094295 2.803782 2.639568 2.150255 2.107982 33 H 2.779733 1.092860 3.468873 4.148556 2.568708 34 H 2.785695 1.089531 2.817328 4.246197 3.183603 35 H 2.165811 4.201006 3.522006 1.090846 2.745037 36 H 2.172688 4.235407 2.671049 1.092975 3.443743 37 H 2.164604 4.706261 3.995179 1.093040 2.721075 38 H 3.228464 2.408833 2.734520 3.805160 3.750757 39 H 3.805483 3.829462 2.129781 3.730089 4.971094 40 H 5.110085 5.130553 3.427463 5.511647 6.452150 41 H 5.658091 5.689492 3.428339 5.429820 7.048964 42 H 5.117579 2.876671 3.922929 6.403328 5.671634 43 H 4.951117 5.495386 7.214509 5.795560 3.500708 44 H 6.481046 4.461281 5.092540 7.279788 6.942991 45 H 6.354579 6.932947 8.620495 6.901268 4.858870 46 H 4.574798 5.234004 6.200057 4.646099 3.718390 47 H 8.301587 8.785571 10.435861 8.652495 6.874542 48 H 7.053000 7.539682 8.565512 7.003738 6.142214 16 17 18 19 20 16 C 0.000000 17 C 2.371692 0.000000 18 C 6.645173 6.826512 0.000000 19 C 1.385060 2.783585 8.002760 0.000000 20 C 2.758950 1.391376 8.159144 2.425669 0.000000 21 C 3.880984 4.240509 6.850847 4.640076 4.948080 22 C 6.675247 7.313791 1.373333 8.028994 8.580814 23 C 2.369048 2.386709 8.652718 1.387534 1.386725 24 C 7.917796 7.798644 1.470393 9.265188 9.163693 25 C 5.046345 4.327615 7.194912 5.739835 5.101619 26 C 9.138041 9.160536 2.510117 10.499892 10.522911 27 C 8.107950 7.568647 2.483366 9.403690 8.934457 28 C 10.331841 10.149833 3.779389 11.684824 11.523897 29 C 9.429032 8.732978 3.762471 10.706147 10.087063 30 C 10.467963 9.963947 4.272649 11.784249 11.331853 31 C 11.812477 11.178084 5.701115 13.113251 12.535165 32 H 2.705825 3.891111 4.309332 3.949478 4.854558 33 H 4.157887 4.483458 3.645767 5.488228 5.744076 34 H 2.910358 4.088937 4.865580 4.175645 5.084331 35 H 4.483547 3.863061 4.094282 5.498512 4.991474 36 H 3.249831 3.046790 5.348333 4.032693 3.861490 37 H 4.445446 4.669660 4.301548 5.406709 5.594380 38 H 4.040418 2.878724 4.932197 5.092212 4.205782 39 H 3.351472 1.084162 6.619922 3.867681 2.149718 40 H 2.153003 3.867041 8.651766 1.083512 3.411935 41 H 3.843192 2.166083 8.929316 3.401462 1.084329 42 H 3.785653 4.711402 7.166847 4.463431 5.284912 43 H 7.601931 8.354740 2.219321 8.945901 9.610234 44 H 5.941465 4.895546 7.869885 6.541859 5.583459 45 H 9.267360 9.558115 2.742895 10.633158 10.896225 46 H 7.336905 6.603852 2.670717 8.587561 7.957531 47 H 11.267505 11.182314 4.654936 12.629696 12.555671 48 H 9.762924 8.808724 4.630775 10.983848 10.127927 21 22 23 24 25 21 C 0.000000 22 C 6.926765 0.000000 23 C 5.102429 8.869730 0.000000 24 C 7.831911 2.538293 9.799137 0.000000 25 C 2.094801 7.633422 5.738059 7.864150 0.000000 26 C 8.905484 3.026544 11.107204 1.403468 9.004454 27 C 7.951589 3.775942 9.744880 1.403878 7.627685 28 C 9.930970 4.409213 12.206323 2.425072 9.811120 29 C 9.082189 4.957156 10.975304 2.426279 8.559512 30 C 10.015649 5.216929 12.151954 2.802445 9.612987 31 C 11.235052 6.621501 13.418727 4.230928 10.678991 32 H 4.964290 4.214502 4.852159 5.689888 6.047541 33 H 3.205847 3.827970 6.138841 4.684564 3.863923 34 H 2.653693 4.693733 5.092696 6.127809 4.143161 35 H 6.397746 4.864176 5.686221 4.899598 6.504256 36 H 6.137731 5.780650 4.268929 6.400235 6.585592 37 H 7.010427 4.630958 5.896124 5.365638 7.584896 38 H 3.619937 5.669708 5.126382 5.621517 3.074837 39 H 4.558879 7.294991 3.374522 7.421147 4.171143 40 H 5.201485 8.528623 2.162790 9.979446 6.530247 41 H 5.693951 9.454493 2.145168 9.835458 5.524963 42 H 1.081259 7.041170 5.154442 8.265966 3.154526 43 H 7.673121 1.080836 9.847722 2.946731 8.441467 44 H 3.140625 8.425448 6.355523 8.390285 1.081644 45 H 9.087936 2.730043 11.359142 2.164870 9.414223 46 H 7.316378 4.040066 8.832104 2.147418 6.892468 47 H 10.801237 5.069408 13.200876 3.408394 10.738961 48 H 9.381538 5.899301 11.119936 3.410143 8.632004 26 27 28 29 30 26 C 0.000000 27 C 2.416133 0.000000 28 C 1.384781 2.789903 0.000000 29 C 2.790911 1.385450 2.428603 0.000000 30 C 2.412518 2.411549 1.403580 1.402249 0.000000 31 C 3.717772 3.718073 2.452625 2.452893 1.428484 32 H 6.807538 6.146204 8.076226 7.524990 8.395188 33 H 5.774362 4.990343 6.880142 6.234541 7.083308 34 H 7.170859 6.566231 8.386660 7.874385 8.702802 35 H 6.226689 4.705220 7.171001 5.891464 7.031916 36 H 7.685086 6.381143 8.747482 7.621586 8.724752 37 H 6.509000 5.579853 7.612110 6.830613 7.757282 38 H 6.954380 5.264690 7.807799 6.342167 7.545703 39 H 8.810511 7.012668 9.691120 8.083089 9.372106 40 H 11.156460 10.226414 12.391007 11.557077 12.580010 41 H 11.218715 9.475043 12.145383 10.547790 11.844829 42 H 9.276015 8.543258 10.382460 9.731238 10.594523 43 H 2.918734 4.319682 4.253041 5.318789 5.295669 44 H 9.526359 7.999862 10.216050 8.803433 9.888550 45 H 1.084986 3.405823 2.130992 3.875791 3.389519 46 H 3.394244 1.083983 3.873800 2.147447 3.398162 47 H 2.146828 3.874736 1.084845 3.411225 2.160084 48 H 3.875970 2.148314 3.411423 1.085070 2.158712 31 32 33 34 35 31 C 0.000000 32 H 9.795601 0.000000 33 H 8.402804 3.213646 0.000000 34 H 10.062301 2.606832 1.779183 0.000000 35 H 8.275128 3.058574 4.280537 4.765936 0.000000 36 H 10.005288 2.498778 4.710777 4.518232 1.776499 37 H 9.068212 2.474018 4.847869 4.890888 1.774516 38 H 8.712573 4.035989 2.623024 3.455030 3.514794 39 H 10.516774 4.365009 4.505946 4.534294 3.613284 40 H 13.936285 4.458036 6.172951 4.670714 6.348829 41 H 12.983781 5.845475 6.592240 6.075763 5.575039 42 H 11.860616 4.933962 3.596816 2.556706 6.837645 43 H 6.629288 5.148238 4.667348 5.479191 5.920023 44 H 10.853430 6.978178 4.756063 5.195106 7.093752 45 H 4.581605 6.836400 5.966604 7.194003 6.684548 46 H 4.597347 5.581136 4.502429 6.047613 3.858852 47 H 2.675399 8.952706 7.766268 9.229922 8.186905 48 H 2.675883 8.056369 6.729201 8.390613 6.115494 36 37 38 39 40 36 H 0.000000 37 H 1.772288 0.000000 38 H 4.008437 4.839154 0.000000 39 H 3.268496 4.793946 2.360034 0.000000 40 H 4.808163 6.018267 6.077668 4.951093 0.000000 41 H 4.564866 6.330209 4.745195 2.501898 4.300237 42 H 6.394211 7.192962 4.455598 5.221153 4.813926 43 H 6.815808 5.590496 6.663995 8.354135 9.379995 44 H 7.275477 8.327257 3.602316 4.567197 7.369135 45 H 7.988434 6.709937 7.479650 9.319390 11.201093 46 H 5.558490 4.980081 4.352034 5.993719 9.462079 47 H 9.729661 8.520137 8.838769 10.749213 13.298607 48 H 7.873933 7.252497 6.428961 8.053196 11.892609 41 42 43 44 45 41 H 0.000000 42 H 6.122484 0.000000 43 H 10.501764 7.720696 0.000000 44 H 5.817973 4.171819 9.232661 0.000000 45 H 11.664061 9.338790 2.258393 10.020938 0.000000 46 H 8.452646 7.967603 4.790613 7.242892 4.297931 47 H 13.198409 11.208048 4.702373 11.149931 2.453836 48 H 10.483373 10.117182 6.340626 8.753975 4.960825 46 47 48 46 H 0.000000 47 H 4.958641 0.000000 48 H 2.480923 4.307006 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698424 0.0627924 0.0595392 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.2226466589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-8169.chk" B after Tr= 0.011308 -0.012088 -0.011667 Rot= 0.999999 0.000894 0.000195 -0.000760 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2052 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3240 2915. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20909168 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 0.000136826 -0.000026655 -0.000363519 2 9 -0.000680281 0.001279635 -0.000155472 3 9 -0.000791337 -0.000162534 -0.000205495 4 8 0.000720975 -0.002799779 0.000088791 5 7 -0.000562977 0.000646197 0.000107847 6 7 0.000863332 0.000468578 -0.000515707 7 7 -0.000300203 0.000168231 -0.000443657 8 7 -0.000884716 0.001581370 0.000119777 9 7 0.000172103 0.000016816 -0.000017422 10 6 -0.000141592 -0.001126158 -0.000298613 11 6 -0.000016013 0.000622249 0.000155997 12 6 0.000775355 -0.000707739 -0.000643262 13 6 -0.000142234 0.000184153 -0.000279012 14 6 0.000215629 0.000430951 0.000159557 15 6 -0.000445705 -0.000059409 0.000498877 16 6 0.000248985 -0.000342405 0.000883207 17 6 0.000267567 0.000565196 0.000777510 18 6 -0.000195043 -0.000243722 -0.000503909 19 6 -0.000471396 -0.000022770 -0.000283058 20 6 -0.000575721 0.000018502 -0.000144878 21 6 0.000768093 -0.000093775 -0.001338301 22 6 -0.000226724 0.000003894 0.000279533 23 6 0.001276843 0.000270412 0.000409115 24 6 -0.000373380 0.000064570 -0.000291387 25 6 -0.000623127 -0.001041851 0.001888564 26 6 -0.000111809 -0.000022457 0.000036742 27 6 -0.000145082 -0.000351760 0.000839656 28 6 0.000237861 0.000136312 -0.000303103 29 6 0.000298912 0.000154206 -0.000278846 30 6 -0.000001840 -0.000114382 0.000356827 31 6 -0.000160343 0.000034789 -0.000121853 32 1 0.000664819 -0.000007263 -0.000515850 33 1 0.000027454 -0.000002957 0.000391664 34 1 -0.000545527 -0.000219903 0.000223236 35 1 0.000046894 -0.000105473 -0.000316805 36 1 0.000100756 -0.000035070 -0.000016774 37 1 0.000083529 -0.000021139 -0.000050488 38 1 0.000963875 0.001376308 0.000289963 39 1 -0.000373196 -0.000508677 -0.000388578 40 1 0.000067897 -0.000033154 -0.000012133 41 1 0.000124625 0.000005479 0.000050475 42 1 0.000011015 0.000109419 -0.000131256 43 1 -0.000177391 0.000021608 0.000034827 44 1 -0.000051445 -0.000148688 0.000149494 45 1 0.000051175 0.000045513 -0.000081738 46 1 -0.000033985 0.000045834 -0.000129859 47 1 -0.000065247 -0.000006602 -0.000025221 48 1 -0.000028206 -0.000045903 0.000114539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799779 RMS 0.000528128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002478240 RMS 0.000580379 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.06D-04 DEPred=-3.73D-04 R=-2.85D-01 Trust test=-2.85D-01 RLast= 3.00D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00251 0.00356 0.00663 0.00702 Eigenvalues --- 0.01057 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01692 0.01693 0.01773 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 0.02423 Eigenvalues --- 0.02485 0.02528 0.02563 0.03669 0.04630 Eigenvalues --- 0.04832 0.05027 0.05430 0.05597 0.05672 Eigenvalues --- 0.05770 0.06427 0.06918 0.09250 0.12702 Eigenvalues --- 0.14583 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 0.16921 Eigenvalues --- 0.16966 0.17992 0.18412 0.21461 0.22048 Eigenvalues --- 0.22362 0.22718 0.23327 0.23606 0.23754 Eigenvalues --- 0.23935 0.24057 0.24563 0.24659 0.24991 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26369 0.27358 0.27923 0.29055 Eigenvalues --- 0.29326 0.29575 0.31870 0.33155 0.34184 Eigenvalues --- 0.34440 0.34441 0.34457 0.34726 0.34831 Eigenvalues --- 0.35319 0.35393 0.35403 0.35441 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35830 0.35857 Eigenvalues --- 0.35938 0.38594 0.40880 0.41543 0.42307 Eigenvalues --- 0.42719 0.42985 0.44283 0.45291 0.45323 Eigenvalues --- 0.46578 0.46621 0.47153 0.47383 0.47567 Eigenvalues --- 0.47615 0.48002 0.48128 0.48770 0.51784 Eigenvalues --- 0.52087 0.53347 0.55082 0.56317 0.58035 Eigenvalues --- 0.60727 0.64883 1.25811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.34031727D-04. DidBck=T Rises=T En-DIIS coefs: 0.46765 0.53235 Iteration 1 RMS(Cart)= 0.06994707 RMS(Int)= 0.00121237 Iteration 2 RMS(Cart)= 0.00221794 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31020 -0.00041 0.00160 -0.00361 -0.00201 3.30819 R2 3.23679 -0.00035 0.00179 -0.00389 -0.00210 3.23469 R3 2.55695 -0.00062 0.00183 -0.00399 -0.00216 2.55479 R4 2.53194 0.00083 -0.00215 0.00473 0.00258 2.53451 R5 2.65544 0.00003 -0.00303 0.00582 0.00279 2.65823 R6 1.84602 0.00113 -0.00003 0.00097 0.00094 1.84696 R7 2.55486 -0.00054 -0.00158 0.00264 0.00106 2.55592 R8 2.73716 0.00172 -0.00068 0.00318 0.00250 2.73966 R9 2.53693 0.00013 0.00205 -0.00382 -0.00177 2.53517 R10 2.45321 0.00071 -0.00206 0.00440 0.00234 2.45555 R11 2.60380 -0.00035 -0.00168 0.00293 0.00125 2.60505 R12 2.50118 0.00046 0.00082 -0.00125 -0.00043 2.50075 R13 2.50223 -0.00014 -0.00331 0.00623 0.00292 2.50514 R14 2.55845 -0.00082 -0.00162 0.00244 0.00082 2.55928 R15 2.19839 0.00016 -0.00067 0.00133 0.00066 2.19906 R16 2.95587 -0.00076 -0.00136 0.00141 0.00005 2.95592 R17 2.92485 0.00031 -0.00082 0.00204 0.00122 2.92607 R18 2.90116 0.00064 -0.00023 0.00138 0.00114 2.90230 R19 2.89407 0.00002 -0.00053 0.00104 0.00051 2.89457 R20 2.84608 -0.00034 -0.00128 0.00200 0.00072 2.84680 R21 2.06792 -0.00075 0.00093 -0.00271 -0.00177 2.06614 R22 2.06521 0.00009 0.00039 -0.00063 -0.00024 2.06496 R23 2.05892 0.00049 0.00070 -0.00075 -0.00005 2.05887 R24 2.63697 0.00060 -0.00051 0.00155 0.00104 2.63801 R25 2.64101 -0.00001 -0.00076 0.00146 0.00070 2.64172 R26 2.06140 0.00021 -0.00010 0.00044 0.00035 2.06175 R27 2.06542 -0.00008 0.00012 -0.00033 -0.00021 2.06521 R28 2.06555 0.00004 0.00021 -0.00035 -0.00014 2.06540 R29 2.61738 0.00020 -0.00012 0.00042 0.00029 2.61768 R30 2.62932 0.00020 -0.00031 0.00076 0.00045 2.62977 R31 2.04877 -0.00016 0.00013 -0.00044 -0.00031 2.04846 R32 2.59522 0.00033 0.00013 0.00001 0.00014 2.59536 R33 2.77864 -0.00020 -0.00025 0.00024 -0.00001 2.77863 R34 2.62206 -0.00038 -0.00001 -0.00032 -0.00034 2.62172 R35 2.04754 -0.00004 -0.00022 0.00037 0.00015 2.04769 R36 2.62053 -0.00032 -0.00014 -0.00003 -0.00018 2.62035 R37 2.04909 -0.00009 -0.00023 0.00034 0.00011 2.04919 R38 2.04328 -0.00016 0.00010 -0.00037 -0.00027 2.04301 R39 2.04248 -0.00009 -0.00039 0.00065 0.00026 2.04274 R40 2.65217 0.00010 -0.00130 0.00257 0.00128 2.65344 R41 2.65295 -0.00054 -0.00170 0.00275 0.00105 2.65399 R42 2.04401 -0.00021 -0.00045 0.00061 0.00016 2.04417 R43 2.61686 0.00024 0.00028 -0.00032 -0.00004 2.61682 R44 2.05033 -0.00009 0.00054 -0.00113 -0.00060 2.04973 R45 2.61812 0.00031 0.00051 -0.00072 -0.00021 2.61792 R46 2.04843 0.00010 0.00059 -0.00102 -0.00043 2.04800 R47 2.65238 -0.00028 -0.00134 0.00232 0.00097 2.65335 R48 2.05006 -0.00007 0.00009 -0.00026 -0.00017 2.04989 R49 2.64987 -0.00007 -0.00092 0.00169 0.00077 2.65064 R50 2.05048 -0.00013 -0.00002 -0.00011 -0.00013 2.05036 R51 2.69944 0.00008 0.00142 -0.00264 -0.00122 2.69823 A1 1.56294 -0.00002 -0.00172 0.00320 0.00148 1.56442 A2 1.87222 0.00077 0.00121 -0.00030 0.00092 1.87314 A3 2.09492 0.00223 0.00046 0.00286 0.00332 2.09824 A4 1.91037 -0.00066 -0.00103 0.00083 -0.00020 1.91017 A5 2.27732 -0.00157 0.00049 -0.00356 -0.00307 2.27425 A6 1.95834 -0.00040 0.00088 -0.00227 -0.00139 1.95695 A7 1.79597 -0.00053 -0.00278 0.00440 0.00161 1.79758 A8 1.79637 -0.00160 -0.00390 0.00448 0.00058 1.79695 A9 1.87978 -0.00244 -0.00352 -0.00059 -0.00411 1.87567 A10 1.90433 0.00165 0.00034 0.00350 0.00385 1.90818 A11 1.92775 0.00097 0.00279 -0.00071 0.00209 1.92984 A12 1.91893 0.00030 0.00011 -0.00107 -0.00095 1.91798 A13 1.90383 0.00200 0.00071 0.00358 0.00428 1.90811 A14 1.92862 -0.00248 -0.00051 -0.00462 -0.00513 1.92349 A15 1.94225 -0.00002 -0.00241 0.00401 0.00162 1.94386 A16 1.97403 -0.00023 -0.00311 0.00447 0.00138 1.97541 A17 1.85224 0.00031 0.00184 -0.00097 0.00087 1.85310 A18 1.92034 -0.00005 -0.00142 0.00143 0.00003 1.92037 A19 1.89909 0.00001 0.00412 -0.00698 -0.00286 1.89623 A20 1.87198 -0.00001 0.00155 -0.00287 -0.00133 1.87066 A21 1.94548 0.00224 0.00119 0.00224 0.00342 1.94890 A22 1.88859 0.00010 0.00314 -0.00083 0.00229 1.89088 A23 1.88170 -0.00151 -0.00158 -0.00421 -0.00579 1.87591 A24 1.89339 -0.00029 -0.00184 0.00646 0.00460 1.89799 A25 1.94727 -0.00082 -0.00199 -0.00083 -0.00282 1.94446 A26 1.90630 0.00029 0.00127 -0.00300 -0.00171 1.90459 A27 2.14998 -0.00025 0.00098 -0.00231 -0.00135 2.14863 A28 2.10438 0.00059 -0.00090 0.00269 0.00177 2.10615 A29 2.02878 -0.00033 -0.00008 -0.00028 -0.00037 2.02841 A30 1.92388 0.00035 -0.00363 0.00788 0.00424 1.92813 A31 1.93120 0.00004 0.00018 -0.00026 -0.00008 1.93112 A32 1.91996 -0.00001 0.00102 -0.00201 -0.00099 1.91897 A33 1.90023 -0.00018 0.00079 -0.00194 -0.00115 1.89908 A34 1.89703 -0.00016 0.00060 -0.00156 -0.00096 1.89606 A35 1.89083 -0.00003 0.00112 -0.00231 -0.00118 1.88965 A36 1.98049 0.00024 0.00075 -0.00099 -0.00024 1.98025 A37 2.10978 -0.00033 0.00058 -0.00171 -0.00113 2.10865 A38 2.19246 0.00009 -0.00120 0.00240 0.00121 2.19367 A39 2.08280 0.00025 0.00011 0.00021 0.00030 2.08310 A40 2.04148 -0.00027 -0.00014 -0.00019 -0.00035 2.04113 A41 2.15888 0.00002 0.00005 0.00002 0.00006 2.15894 A42 2.13444 0.00014 -0.00026 0.00076 0.00050 2.13494 A43 2.05378 0.00047 -0.00229 0.00563 0.00334 2.05712 A44 2.09496 -0.00061 0.00253 -0.00639 -0.00386 2.09109 A45 1.99988 0.00012 -0.00054 0.00120 0.00067 2.00055 A46 2.07775 -0.00019 -0.00268 0.00483 0.00214 2.07990 A47 2.20554 0.00007 0.00321 -0.00602 -0.00281 2.20273 A48 2.04899 0.00000 0.00064 -0.00123 -0.00060 2.04839 A49 2.11075 -0.00005 0.00045 -0.00097 -0.00052 2.11023 A50 2.12345 0.00004 -0.00109 0.00220 0.00111 2.12456 A51 2.06707 0.00002 0.00110 -0.00215 -0.00105 2.06602 A52 2.12198 -0.00011 0.00064 -0.00148 -0.00083 2.12115 A53 2.09413 0.00010 -0.00174 0.00363 0.00189 2.09601 A54 1.92429 0.00140 0.00320 -0.00361 -0.00040 1.92388 A55 2.14469 -0.00061 -0.00071 0.00031 -0.00040 2.14429 A56 2.21418 -0.00078 -0.00249 0.00327 0.00078 2.21496 A57 1.92310 0.00007 0.00063 -0.00116 -0.00053 1.92257 A58 2.10734 -0.00019 0.00041 -0.00121 -0.00079 2.10655 A59 2.25272 0.00012 -0.00104 0.00236 0.00132 2.25404 A60 2.06969 -0.00008 0.00041 -0.00087 -0.00046 2.06923 A61 2.08531 -0.00007 0.00103 -0.00205 -0.00102 2.08429 A62 2.12818 0.00015 -0.00144 0.00293 0.00148 2.12967 A63 2.12410 0.00027 0.00275 -0.00479 -0.00204 2.12206 A64 2.08600 -0.00012 -0.00248 0.00456 0.00208 2.08808 A65 2.07308 -0.00016 -0.00027 0.00023 -0.00004 2.07304 A66 1.99775 0.00140 0.00451 -0.00612 -0.00160 1.99615 A67 2.12493 -0.00067 -0.00161 0.00190 0.00029 2.12522 A68 2.16049 -0.00073 -0.00290 0.00421 0.00131 2.16180 A69 2.10935 0.00008 0.00029 -0.00041 -0.00011 2.10924 A70 2.10085 0.00001 -0.00094 0.00186 0.00092 2.10177 A71 2.07295 -0.00009 0.00064 -0.00143 -0.00080 2.07215 A72 2.10975 0.00014 -0.00096 0.00207 0.00111 2.11085 A73 2.07318 0.00003 -0.00237 0.00469 0.00231 2.07549 A74 2.10026 -0.00017 0.00334 -0.00676 -0.00342 2.09684 A75 2.09111 0.00000 0.00119 -0.00225 -0.00106 2.09005 A76 2.09905 -0.00002 0.00164 -0.00320 -0.00155 2.09749 A77 2.09302 0.00002 -0.00283 0.00545 0.00262 2.09564 A78 2.09055 0.00002 0.00233 -0.00445 -0.00211 2.08844 A79 2.10020 -0.00003 0.00037 -0.00078 -0.00041 2.09979 A80 2.09243 0.00002 -0.00270 0.00523 0.00252 2.09495 A81 2.09252 -0.00008 -0.00258 0.00480 0.00222 2.09474 A82 2.09433 0.00013 0.00076 -0.00124 -0.00048 2.09385 A83 2.09634 -0.00005 0.00182 -0.00356 -0.00174 2.09459 A84 3.14301 -0.00014 -0.00145 -0.00070 -0.00215 3.14086 A85 3.14075 0.00003 0.00020 0.00038 0.00058 3.14133 D1 0.00581 0.00005 0.00030 0.00082 0.00112 0.00693 D2 3.11690 0.00004 0.00549 -0.00926 -0.00378 3.11312 D3 -0.00248 -0.00009 -0.00132 0.00035 -0.00097 -0.00346 D4 3.13247 -0.00005 -0.00067 0.00006 -0.00061 3.13186 D5 -2.80035 0.00125 0.01509 -0.00876 0.00633 -2.79402 D6 -0.71794 0.00113 0.01340 -0.00842 0.00497 -0.71297 D7 1.40534 -0.00026 0.01477 -0.01233 0.00244 1.40778 D8 3.10529 0.00009 0.00072 0.00085 0.00158 3.10686 D9 -0.00352 0.00015 0.00298 -0.00294 0.00005 -0.00346 D10 -1.00012 -0.00044 -0.00102 -0.00005 -0.00108 -1.00119 D11 1.08046 0.00061 -0.00058 0.00870 0.00812 1.08858 D12 3.14027 0.00018 0.00176 0.00242 0.00418 -3.13874 D13 2.10082 -0.00048 -0.00387 0.00478 0.00091 2.10173 D14 -2.10179 0.00057 -0.00342 0.01353 0.01011 -2.09168 D15 -0.04198 0.00014 -0.00108 0.00725 0.00617 -0.03581 D16 -0.00141 -0.00020 -0.00317 0.00242 -0.00074 -0.00215 D17 -3.13690 -0.00002 -0.00356 0.00609 0.00253 -3.13437 D18 -3.10568 -0.00022 -0.00058 -0.00207 -0.00264 -3.10832 D19 0.04202 -0.00004 -0.00097 0.00161 0.00064 0.04265 D20 -0.00740 0.00000 0.00082 -0.00174 -0.00091 -0.00832 D21 -3.11679 0.00003 -0.00468 0.00900 0.00432 -3.11248 D22 0.00553 -0.00008 -0.00192 0.00207 0.00015 0.00568 D23 -3.13310 -0.00001 0.00011 -0.00004 0.00008 -3.13302 D24 0.00745 -0.00005 -0.00193 0.00257 0.00065 0.00810 D25 -3.14034 -0.00003 -0.00168 0.00270 0.00102 -3.13932 D26 0.00556 0.00015 0.00181 -0.00075 0.00106 0.00662 D27 3.14075 -0.00004 0.00224 -0.00463 -0.00238 3.13836 D28 -0.00831 -0.00006 0.00013 -0.00120 -0.00108 -0.00938 D29 3.13962 -0.00008 -0.00013 -0.00131 -0.00145 3.13817 D30 -0.94460 0.00018 0.02873 -0.03680 -0.00806 -0.95266 D31 1.22756 -0.00008 0.02265 -0.02833 -0.00569 1.22187 D32 -3.00788 -0.00001 0.02398 -0.02999 -0.00601 -3.01389 D33 -3.01768 -0.00055 0.03032 -0.04006 -0.00974 -3.02742 D34 -0.84552 -0.00080 0.02424 -0.03160 -0.00737 -0.85290 D35 1.20222 -0.00074 0.02557 -0.03326 -0.00769 1.19454 D36 1.14810 0.00105 0.03043 -0.03596 -0.00552 1.14258 D37 -2.96292 0.00080 0.02435 -0.02750 -0.00316 -2.96608 D38 -0.91518 0.00086 0.02569 -0.02916 -0.00347 -0.91865 D39 1.11197 0.00210 0.03001 0.03036 0.06038 1.17235 D40 -0.96575 0.00082 0.02660 0.02594 0.05253 -0.91323 D41 -3.06645 0.00115 0.02744 0.02595 0.05340 -3.01305 D42 -3.11328 0.00030 0.02601 0.03111 0.05712 -3.05616 D43 1.09219 -0.00099 0.02260 0.02668 0.04927 1.14145 D44 -1.00851 -0.00065 0.02344 0.02669 0.05014 -0.95837 D45 -1.01079 0.00140 0.02663 0.03191 0.05855 -0.95224 D46 -3.08851 0.00012 0.02323 0.02748 0.05070 -3.03781 D47 1.09398 0.00045 0.02407 0.02749 0.05157 1.14555 D48 3.12515 0.00040 0.04324 0.03341 0.07666 -3.08138 D49 -0.00546 -0.00003 0.04279 0.02165 0.06445 0.05898 D50 1.06232 0.00159 0.04545 0.03238 0.07782 1.14014 D51 -2.06829 0.00116 0.04500 0.02062 0.06561 -2.00268 D52 -1.04917 0.00149 0.04518 0.03430 0.07948 -0.96970 D53 2.10340 0.00105 0.04473 0.02254 0.06727 2.17066 D54 1.13290 -0.00027 -0.00589 0.00594 0.00006 1.13296 D55 -0.96997 -0.00029 -0.00462 0.00338 -0.00123 -0.97121 D56 -3.05860 -0.00026 -0.00679 0.00771 0.00092 -3.05768 D57 -1.06922 0.00008 0.00094 -0.00389 -0.00295 -1.07217 D58 3.11109 0.00006 0.00221 -0.00645 -0.00424 3.10685 D59 1.02247 0.00009 0.00004 -0.00213 -0.00209 1.02038 D60 -3.11545 0.00011 -0.00254 0.00284 0.00030 -3.11514 D61 1.06486 0.00009 -0.00127 0.00028 -0.00099 1.06387 D62 -1.02376 0.00012 -0.00344 0.00460 0.00116 -1.02260 D63 1.94097 0.00016 0.00046 0.00064 0.00110 1.94207 D64 -1.23505 0.00015 0.00635 -0.01082 -0.00446 -1.23951 D65 -2.15818 -0.00007 -0.00607 0.01037 0.00429 -2.15389 D66 0.94899 -0.00009 -0.00019 -0.00109 -0.00128 0.94771 D67 -0.09516 -0.00009 -0.00102 0.00113 0.00011 -0.09504 D68 3.01202 -0.00010 0.00487 -0.01033 -0.00546 3.00656 D69 -0.00365 0.00056 0.00428 -0.00046 0.00383 0.00018 D70 -3.13804 -0.00019 0.00050 -0.00674 -0.00622 3.13893 D71 3.12740 0.00098 0.00471 0.01084 0.01555 -3.14023 D72 -0.00698 0.00023 0.00093 0.00457 0.00550 -0.00148 D73 3.13776 0.00013 -0.00080 0.00616 0.00536 -3.14006 D74 0.00016 0.00046 0.00206 0.00727 0.00935 0.00950 D75 0.00641 -0.00027 -0.00123 -0.00480 -0.00603 0.00038 D76 -3.13119 0.00006 0.00163 -0.00369 -0.00205 -3.13324 D77 -3.13174 -0.00078 -0.00393 -0.00732 -0.01125 3.14019 D78 0.00871 -0.00062 -0.00319 -0.00567 -0.00886 -0.00015 D79 0.00280 -0.00004 -0.00023 -0.00118 -0.00142 0.00138 D80 -3.13993 0.00011 0.00051 0.00047 0.00097 -3.13896 D81 -0.00183 0.00013 0.00084 0.00172 0.00256 0.00073 D82 3.14030 0.00016 0.00070 0.00238 0.00307 -3.13981 D83 3.13569 -0.00021 -0.00211 0.00061 -0.00148 3.13421 D84 -0.00537 -0.00017 -0.00225 0.00127 -0.00097 -0.00634 D85 -0.00105 0.00012 0.00210 -0.00142 0.00069 -0.00036 D86 -3.13529 0.00007 0.00138 -0.00108 0.00030 -3.13499 D87 3.13733 0.00004 -0.00012 0.00089 0.00077 3.13810 D88 0.00308 -0.00001 -0.00084 0.00123 0.00038 0.00347 D89 -3.02794 -0.00007 0.00039 -0.00278 -0.00239 -3.03033 D90 0.11443 -0.00008 0.00061 -0.00335 -0.00273 0.11170 D91 0.11700 0.00001 0.00270 -0.00517 -0.00247 0.11453 D92 -3.02382 0.00000 0.00292 -0.00574 -0.00282 -3.02663 D93 -3.14119 -0.00001 -0.00038 0.00072 0.00033 -3.14086 D94 0.00230 -0.00012 -0.00021 -0.00223 -0.00245 -0.00015 D95 0.00154 -0.00016 -0.00113 -0.00094 -0.00208 -0.00053 D96 -3.13815 -0.00027 -0.00096 -0.00389 -0.00486 3.14018 D97 3.14075 -0.00003 0.00009 -0.00100 -0.00091 3.13984 D98 -0.00275 0.00008 -0.00008 0.00197 0.00189 -0.00086 D99 -0.00136 -0.00007 0.00023 -0.00165 -0.00142 -0.00278 D100 3.13831 0.00004 0.00006 0.00132 0.00139 3.13970 D101 -3.13549 -0.00001 0.00050 -0.00110 -0.00060 -3.13610 D102 0.01431 -0.00001 0.00142 -0.00288 -0.00146 0.01286 D103 0.00532 -0.00000 0.00027 -0.00053 -0.00026 0.00506 D104 -3.12805 -0.00000 0.00120 -0.00231 -0.00111 -3.12917 D105 3.13673 0.00001 -0.00073 0.00153 0.00079 3.13752 D106 -0.00285 0.00001 -0.00086 0.00176 0.00090 -0.00195 D107 -0.00411 0.00000 -0.00052 0.00098 0.00046 -0.00365 D108 3.13950 0.00000 -0.00065 0.00122 0.00057 3.14006 D109 -0.00290 0.00000 0.00017 -0.00030 -0.00013 -0.00303 D110 -3.14052 0.00000 0.00043 -0.00075 -0.00032 -3.14083 D111 3.13061 0.00000 -0.00075 0.00146 0.00071 3.13132 D112 -0.00701 0.00001 -0.00049 0.00102 0.00053 -0.00648 D113 0.00049 0.00000 0.00032 -0.00058 -0.00026 0.00023 D114 -3.13943 -0.00000 -0.00003 -0.00003 -0.00006 -3.13949 D115 3.14003 0.00000 0.00045 -0.00081 -0.00036 3.13967 D116 0.00012 -0.00000 0.00009 -0.00026 -0.00016 -0.00005 D117 -0.00082 0.00000 -0.00037 0.00070 0.00033 -0.00048 D118 -3.14112 0.00001 0.00004 0.00012 0.00016 -3.14096 D119 3.13681 -0.00000 -0.00062 0.00113 0.00051 3.13732 D120 -0.00349 0.00001 -0.00021 0.00054 0.00034 -0.00316 D121 0.00202 -0.00000 0.00013 -0.00027 -0.00014 0.00188 D122 -3.14087 -0.00001 -0.00028 0.00032 0.00004 -3.14083 D123 -3.14124 0.00000 0.00048 -0.00082 -0.00034 -3.14158 D124 -0.00094 -0.00000 0.00007 -0.00023 -0.00016 -0.00110 Item Value Threshold Converged? Maximum Force 0.002478 0.000002 NO RMS Force 0.000580 0.000001 NO Maximum Displacement 0.433230 0.000006 NO RMS Displacement 0.070288 0.000004 NO Predicted change in Energy=-4.406053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.779304 -1.683721 2.589557 2 9 0 -3.598290 -1.082664 1.735343 3 9 0 -6.983654 -1.123888 -1.493799 4 8 0 -0.854678 0.296820 -1.237220 5 7 0 -2.169410 2.048474 0.735420 6 7 0 1.558641 -1.010299 0.243600 7 7 0 -1.853243 2.764820 -0.367410 8 7 0 -3.565512 3.733088 0.725777 9 7 0 8.667866 0.912087 -1.699908 10 6 0 -1.555183 -0.197486 -0.122009 11 6 0 -0.881126 -1.545671 0.296068 12 6 0 -1.456832 0.822838 1.038525 13 6 0 -3.026622 -0.454252 -0.479385 14 6 0 -0.815166 -2.525065 -0.879802 15 6 0 0.489899 -1.363132 0.893051 16 6 0 -3.974401 -0.880786 0.452565 17 6 0 -3.486806 -0.264566 -1.785706 18 6 0 2.669618 -0.963578 1.058406 19 6 0 -5.304791 -1.113086 0.144469 20 6 0 -4.812482 -0.485111 -2.146998 21 6 0 -3.191677 2.638348 1.373217 22 6 0 2.432731 -1.299738 2.368799 23 6 0 -5.700541 -0.906940 -1.169165 24 6 0 3.964291 -0.570094 0.483053 25 6 0 -2.722158 3.762350 -0.333494 26 6 0 5.150840 -0.631831 1.231322 27 6 0 4.025687 -0.119885 -0.845847 28 6 0 6.361048 -0.251329 0.676187 29 6 0 5.230224 0.262114 -1.413592 30 6 0 6.407000 0.199172 -0.652880 31 6 0 7.652457 0.591935 -1.230201 32 1 0 -1.517487 -1.975941 1.074104 33 1 0 -0.404671 1.068317 1.202106 34 1 0 -1.876594 0.419390 1.959421 35 1 0 -0.164349 -2.136132 -1.664349 36 1 0 -1.810742 -2.692082 -1.298472 37 1 0 -0.419594 -3.486505 -0.542573 38 1 0 -1.047162 1.252895 -1.301432 39 1 0 -2.771262 0.058902 -2.532976 40 1 0 -6.003120 -1.441564 0.905135 41 1 0 -5.155317 -0.335462 -3.164820 42 1 0 -3.615237 2.248791 2.288450 43 1 0 3.123393 -1.336174 3.199557 44 1 0 -2.737444 4.530409 -1.095067 45 1 0 5.135982 -0.986356 2.256310 46 1 0 3.111454 -0.072691 -1.425918 47 1 0 7.271210 -0.304099 1.263997 48 1 0 5.265504 0.610195 -2.440638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.500476 0.000000 3 F 8.789240 4.678649 0.000000 4 O 4.608325 4.273934 6.296713 0.000000 5 N 5.105097 3.584072 6.181444 2.947562 0.000000 6 N 2.562104 5.368843 8.717928 3.118573 4.847303 7 N 5.955121 4.719099 6.535436 2.800843 1.352534 8 N 7.189779 4.920546 6.340381 4.796865 2.187948 9 N 9.347038 12.893354 15.784732 9.553611 11.165516 10 C 3.874444 2.899583 5.675238 1.406677 2.481290 11 C 2.834816 3.109480 6.373568 2.397174 3.843252 12 C 3.699844 2.949972 6.383429 2.412115 1.449767 13 C 5.041337 2.372073 4.139511 2.419868 2.911048 14 C 3.909814 4.082314 6.355356 2.844705 5.035890 15 C 1.750618 4.183468 7.849095 3.016850 4.328490 16 C 5.273439 1.351938 3.592079 3.738288 3.452328 17 C 6.273486 3.616559 3.612699 2.746650 3.666301 18 C 2.536989 6.305481 9.986246 4.390805 5.709025 19 C 6.581816 2.333228 2.345767 4.868306 4.491693 20 C 7.425611 4.111436 2.355566 4.135617 4.659744 21 C 5.994034 3.760638 6.062450 4.214106 1.341553 22 C 1.711724 6.068081 10.179338 5.134144 5.920993 23 C 7.531253 3.589778 1.341206 4.993601 4.983052 24 C 3.977645 7.682681 11.138768 5.189735 6.674045 25 C 7.103813 5.340586 6.586500 4.039072 2.094154 26 C 4.696978 8.775225 12.446460 6.559142 7.811275 27 C 4.978612 8.106448 11.073999 4.913734 6.751401 28 C 6.071951 10.049942 13.548110 7.485205 8.835232 29 C 6.294614 9.469260 12.292529 6.087557 7.909737 30 C 6.762369 10.365932 13.482109 7.285806 8.882686 31 C 8.185926 11.754916 14.738701 8.512256 10.121969 32 H 2.767172 2.359008 6.099107 3.308622 4.090921 33 H 3.301595 3.887192 7.440208 2.597696 2.071910 34 H 3.445859 2.295782 6.355195 3.358251 2.058600 35 H 4.380739 4.945670 6.896133 2.564810 5.223992 36 H 4.779321 3.871639 5.408919 3.138686 5.170903 37 H 3.807575 4.590366 7.040858 3.871096 5.943999 38 H 5.205717 4.602726 6.397503 0.977370 2.457875 39 H 6.471754 4.495075 4.497014 2.325700 3.873375 40 H 6.992653 2.569292 2.610987 5.841071 5.187147 41 H 8.375583 5.195598 2.599374 4.755093 5.459914 42 H 5.904854 3.377100 6.084949 4.884795 2.131301 43 H 2.446966 6.883983 11.145630 6.178731 6.748450 44 H 8.034885 6.344988 7.082398 4.635546 3.135817 45 H 4.424704 8.750325 12.687309 7.052609 8.055560 46 H 4.915117 7.485605 10.149918 3.987776 6.087549 47 H 6.767961 10.907537 14.542305 8.523335 9.743680 48 H 7.119754 9.943412 12.407475 6.245242 8.211817 6 7 8 9 10 6 N 0.000000 7 N 5.125017 0.000000 8 N 6.999225 2.250437 0.000000 9 N 7.616683 10.765774 12.786615 0.000000 10 C 3.238863 2.987360 4.495506 10.403444 0.000000 11 C 2.498368 4.468282 5.937666 10.060206 1.564207 12 C 3.617371 2.430039 3.607478 10.488875 1.548410 13 C 4.675097 3.428087 4.390516 11.837128 1.535831 14 C 3.031750 5.415075 7.021878 10.120004 2.557245 15 C 1.299419 4.911116 6.515043 8.875765 2.563481 16 C 5.538502 4.296757 4.640008 12.948917 2.578692 17 C 5.489147 3.722535 4.721756 12.211795 2.550207 18 C 1.378536 6.032427 7.813204 6.863337 4.453001 19 C 6.864918 5.216643 5.181546 14.238617 3.868966 20 C 6.825100 4.741949 5.253663 13.559935 3.846207 21 C 6.095422 2.199360 1.325665 12.372260 3.599412 22 C 2.316092 6.509765 8.000486 7.766817 4.829342 23 C 7.396102 5.378321 5.447845 14.492815 4.334034 24 C 2.457289 6.759337 8.676072 5.393125 5.565028 25 C 6.437115 1.323341 1.354311 11.820479 4.133626 26 C 3.744693 7.946720 9.761295 4.831693 6.854992 27 C 2.840078 6.565991 8.656887 4.831585 5.628150 28 C 4.881217 8.812538 10.696477 3.510096 7.956553 29 C 4.224434 7.585087 9.694820 3.510245 6.922512 30 C 5.076719 8.654227 10.669595 2.591531 7.989714 31 C 6.470999 9.788982 11.812515 1.163691 9.307627 32 H 3.329380 4.966439 6.075258 10.944280 2.143598 33 H 3.015621 2.727612 4.161587 9.526648 2.163150 34 H 4.097425 3.303897 3.918535 11.172246 2.194583 35 H 2.806504 5.343570 7.192243 9.343496 2.841053 36 H 4.069291 5.535925 6.961294 11.088391 2.769907 37 H 3.265437 6.416003 7.976719 10.162134 3.504866 38 H 3.781452 1.951430 4.074680 9.729168 1.937196 39 H 5.253630 3.585307 4.974932 11.501112 2.712443 40 H 7.602885 6.044379 5.722860 15.085216 4.731479 41 H 7.559759 5.323621 5.849558 13.956459 4.715792 42 H 6.447642 3.228700 2.155820 12.983390 4.004798 43 H 3.360406 7.369417 8.749769 7.733085 5.849657 44 H 7.137774 2.104424 2.153344 11.980784 4.969666 45 H 4.104746 8.354908 10.016570 5.632935 7.144956 46 H 2.465284 5.815507 7.980954 5.649652 4.846984 47 H 5.845799 9.763984 11.576834 3.494923 8.935188 48 H 4.855097 7.721220 9.887643 3.495124 7.249149 11 12 13 14 15 11 C 0.000000 12 C 2.548041 0.000000 13 C 2.528967 2.529673 0.000000 14 C 1.531742 3.911543 3.056001 0.000000 15 C 1.506459 2.930766 3.882726 2.489235 0.000000 16 C 3.167793 3.095777 1.395976 3.802582 4.511836 17 C 3.572755 3.644107 1.397935 3.614994 4.919021 18 C 3.678012 4.496584 5.922108 4.282360 2.222197 19 C 4.447350 4.399310 2.452206 4.816592 5.848190 20 C 4.748570 4.808188 2.443600 4.663233 6.174793 21 C 4.899480 2.533334 3.608815 6.114306 5.458607 22 C 3.916421 4.626409 6.215428 4.754332 2.440584 23 C 5.077563 5.086756 2.798315 5.154508 6.540825 24 C 4.946189 5.624712 7.057802 5.340645 3.587257 25 C 5.653391 3.481985 4.230096 6.592925 6.171895 26 C 6.172068 6.768646 8.356371 6.605634 4.730074 27 C 5.235805 5.873466 7.069735 5.405543 4.131734 28 C 7.366743 7.899644 9.460701 7.686938 5.979425 29 C 6.598457 7.144510 8.340350 6.678326 5.516586 30 C 7.553924 8.067817 9.457816 7.722217 6.312114 31 C 8.928656 9.390399 10.756438 9.029900 7.722223 32 H 1.093357 2.799662 2.646952 2.147683 2.106636 33 H 2.807285 1.092732 3.467024 4.173157 2.609159 34 H 2.760283 1.089505 2.834359 4.225830 3.148780 35 H 2.169251 4.210884 3.524978 1.091029 2.750612 36 H 2.172787 4.235737 2.675286 1.092864 3.444101 37 H 2.164063 4.705972 3.999394 1.092963 2.719726 38 H 3.226693 2.414161 2.740141 3.808488 3.744584 39 H 3.761749 3.881616 2.132082 3.638157 4.939131 40 H 5.159130 5.080752 3.428006 5.592392 6.493504 41 H 5.631257 5.717390 3.428850 5.371460 7.027865 42 H 5.083590 2.873041 3.913287 6.377140 5.643161 43 H 4.950789 5.505439 7.220463 5.793693 3.500855 44 H 6.503839 4.465228 5.030857 7.315819 7.007295 45 H 6.353028 6.944161 8.625269 6.900651 4.856595 46 H 4.590818 5.267323 6.222338 4.661623 3.730336 47 H 8.302949 8.803382 10.445442 8.655520 6.873524 48 H 7.065294 7.572291 8.587136 7.017165 6.149301 16 17 18 19 20 16 C 0.000000 17 C 2.372200 0.000000 18 C 6.672098 6.817561 0.000000 19 C 1.385216 2.783996 8.028003 0.000000 20 C 2.759830 1.391614 8.153856 2.426426 0.000000 21 C 3.720828 4.300326 6.886781 4.477537 4.977441 22 C 6.700659 7.305643 1.373408 8.053058 8.576081 23 C 2.368597 2.386083 8.661688 1.387353 1.386631 24 C 7.944828 7.794836 1.470388 9.291145 9.162759 25 C 4.872855 4.348524 7.303631 5.537899 5.069436 26 C 9.161794 9.156761 2.509267 10.522979 10.521519 27 C 8.140409 7.572438 2.485341 9.435306 8.940896 28 C 10.357014 10.150927 3.778895 11.709703 11.527047 29 C 9.461179 8.740851 3.764280 10.738030 10.097138 30 C 10.495800 9.969240 4.271828 11.812021 11.339198 31 C 11.839951 11.185945 5.699652 13.141046 12.544930 32 H 2.760816 3.871116 4.307781 3.994047 4.843043 33 H 4.135673 4.494792 3.687885 5.467019 5.749647 34 H 2.891690 4.133589 4.836576 4.170740 5.128376 35 H 4.535826 3.815260 4.101176 5.544601 4.956205 36 H 3.320895 2.989887 5.349414 4.096790 3.821147 37 H 4.518488 4.618881 4.297851 5.474514 5.556979 38 H 4.024652 2.913601 4.929102 5.080935 4.232409 39 H 3.353210 1.083997 6.598989 3.867951 2.147443 40 H 2.152903 3.867530 8.687252 1.083593 3.412907 41 H 3.844140 2.165851 8.914021 3.402710 1.084386 42 H 3.646056 4.788757 7.164616 4.330527 5.346102 43 H 7.624437 8.348409 2.220195 8.967588 9.606668 44 H 5.762487 4.902071 8.003603 6.322718 5.528814 45 H 9.287826 9.550463 2.741978 10.652965 10.890928 46 H 7.375030 6.610847 2.675961 8.624484 7.967360 47 H 11.289586 11.182001 4.653153 12.651624 12.557199 48 H 9.796402 8.820265 4.632354 11.017424 10.141584 21 22 23 24 25 21 C 0.000000 22 C 6.937843 0.000000 23 C 5.032611 8.878153 0.000000 24 C 7.892678 2.536552 9.810824 0.000000 25 C 2.096829 7.713625 5.601016 8.009084 0.000000 26 C 8.961685 3.021270 11.117127 1.404143 9.151043 27 C 8.038807 3.776706 9.763375 1.404433 7.801773 28 C 10.004530 4.404063 12.219537 2.425563 9.981668 29 C 9.183747 4.956999 10.995821 2.427431 8.755493 30 C 10.108869 5.212685 12.168919 2.801596 9.805089 31 C 11.338467 6.616401 13.436998 4.229435 10.885231 32 H 4.917727 4.211617 4.865487 5.689960 6.029972 33 H 3.203385 3.875527 6.129503 4.721150 3.871257 34 H 2.645156 4.657604 5.115640 6.105299 4.140993 35 H 6.417724 4.869360 5.692587 4.910141 6.565490 36 H 6.120326 5.778804 4.281821 6.405285 6.589504 37 H 6.990602 4.625343 5.910599 5.364309 7.608641 38 H 3.697589 5.665350 5.131892 5.623375 3.168577 39 H 4.699855 7.277008 3.372464 7.406736 4.307628 40 H 4.976846 8.563061 2.163354 10.014335 6.275320 41 H 5.770027 9.440829 2.146275 9.824932 5.543351 42 H 1.081115 7.012591 5.124668 8.285820 3.156429 43 H 7.681956 1.080972 9.855546 2.945060 8.523372 44 H 3.143032 8.527584 6.192753 8.568480 1.081731 45 H 9.125142 2.723678 11.365316 2.165773 9.539793 46 H 7.410421 4.045515 8.855120 2.149165 7.066255 47 H 10.869310 5.061893 13.211738 3.408274 10.906667 48 H 9.496462 5.899418 11.143271 3.410895 8.841882 26 27 28 29 30 26 C 0.000000 27 C 2.417166 0.000000 28 C 1.384760 2.790659 0.000000 29 C 2.793029 1.385341 2.430959 0.000000 30 C 2.412202 2.410329 1.404095 1.402657 0.000000 31 C 3.716825 3.715896 2.452172 2.451454 1.427840 32 H 6.804259 6.152880 8.074896 7.531875 8.397088 33 H 5.809911 5.023346 6.913249 6.264494 7.113034 34 H 7.142831 6.557230 8.363928 7.868216 8.688529 35 H 6.236912 4.721398 7.184107 5.908967 7.046938 36 H 7.688181 6.394135 8.754125 7.636474 8.735412 37 H 6.505813 5.584498 7.611100 6.836027 7.758786 38 H 6.955737 5.275024 7.813786 6.356085 7.556156 39 H 8.798111 7.005489 9.684733 8.081961 9.369895 40 H 11.188069 10.265950 12.423434 11.595993 12.614694 41 H 11.208513 9.471797 12.140308 10.549093 11.844106 42 H 9.287606 8.591750 10.410392 9.792558 10.644135 43 H 2.912145 4.319581 4.245785 5.317368 5.289672 44 H 9.710090 8.211412 10.430001 9.044531 10.127981 45 H 1.084670 3.406891 2.130221 3.877595 3.388857 46 H 3.395977 1.083757 3.874354 2.145095 3.395897 47 H 2.145796 3.875409 1.084757 3.414044 2.162072 48 H 3.878024 2.147911 3.414241 1.085001 2.160563 31 32 33 34 35 31 C 0.000000 32 H 9.797535 0.000000 33 H 8.429731 3.243802 0.000000 34 H 10.050188 2.578828 1.777973 0.000000 35 H 8.290554 3.058721 4.306137 4.753334 0.000000 36 H 10.017064 2.495591 4.729750 4.505493 1.775826 37 H 9.069978 2.469984 4.877554 4.861979 1.773989 38 H 8.724983 4.036058 2.591248 3.466388 3.520877 39 H 10.518330 4.327074 4.535473 4.594782 3.516914 40 H 13.970310 4.520510 6.142501 4.647890 6.416847 41 H 12.986219 5.821809 6.603732 6.130063 5.513945 42 H 11.920026 4.870683 3.589066 2.545162 6.838187 43 H 6.622143 5.144378 4.713663 5.442409 5.925096 44 H 11.112151 6.966074 4.764968 5.193403 7.168519 45 H 4.580329 6.829754 6.002654 7.158246 6.692313 46 H 4.593554 5.594602 4.535587 6.048412 3.878856 47 H 2.677545 8.948313 7.797852 9.202682 8.198724 48 H 2.676385 8.065388 6.755024 8.390858 6.134186 36 37 38 39 40 36 H 0.000000 37 H 1.771380 0.000000 38 H 4.018197 4.840622 0.000000 39 H 3.164572 4.697016 2.432044 0.000000 40 H 4.898542 6.119919 6.057274 4.951456 0.000000 41 H 4.497009 6.263571 4.782471 2.497693 4.301949 42 H 6.366666 7.149856 4.524828 5.362281 4.608064 43 H 6.812962 5.583925 6.660008 8.339972 9.411096 44 H 7.284540 8.363527 3.693472 4.697137 7.094357 45 H 7.987675 6.704395 7.476834 9.303458 11.229981 46 H 5.577228 4.990263 4.366551 5.987424 9.507002 47 H 9.733990 8.517033 8.843131 10.742439 13.327807 48 H 7.891948 7.259886 6.446752 8.056181 11.932552 41 42 43 44 45 41 H 0.000000 42 H 6.228030 0.000000 43 H 10.490174 7.687082 0.000000 44 H 5.814351 4.174265 9.338630 0.000000 45 H 11.650027 9.330115 2.250022 10.181221 0.000000 46 H 8.451765 8.027091 4.794950 7.450343 4.300267 47 H 13.192193 11.228601 4.692116 11.362693 2.451399 48 H 10.488671 10.193961 6.339463 9.012537 4.962567 46 47 48 46 H 0.000000 47 H 4.959108 0.000000 48 H 2.477079 4.310813 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740671 0.0620519 0.0593266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.3919386924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.004463 0.012509 0.002230 Rot= 1.000000 -0.000542 -0.000006 0.000685 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2848 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2927 1149. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20930795 A.U. after 11 cycles NFock= 11 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 -0.000486797 -0.000070215 0.000084313 2 9 0.000163569 -0.000417078 0.000139413 3 9 0.000121763 -0.000042561 0.000086542 4 8 0.000053013 0.000623884 0.000540210 5 7 0.000826229 0.001016017 -0.001384868 6 7 0.000429404 0.000243475 0.000329828 7 7 0.001464385 -0.002101304 -0.001055660 8 7 -0.001205718 0.000530647 0.000944603 9 7 -0.000550806 -0.000158371 0.000215981 10 6 -0.000181549 -0.000124274 0.000314283 11 6 -0.000115806 0.000849452 -0.000793707 12 6 0.000400661 0.000045257 -0.000473265 13 6 -0.000185542 0.000448650 -0.000320762 14 6 0.000152770 0.000240693 0.000091226 15 6 0.000556118 0.000290398 -0.000049381 16 6 0.000198212 0.000140194 -0.000111621 17 6 0.000351026 -0.000219633 0.000435737 18 6 -0.000428456 -0.000083232 -0.000842231 19 6 -0.000242115 -0.000023908 -0.000378969 20 6 -0.000171585 -0.000133183 0.000250246 21 6 -0.000040577 0.001824988 -0.001933107 22 6 -0.000175163 0.000000020 0.000216065 23 6 -0.000088276 0.000087573 -0.000047087 24 6 -0.000024703 0.000122702 -0.000481116 25 6 -0.000271345 -0.002173404 0.002940060 26 6 -0.000387443 0.000189003 -0.000595517 27 6 -0.000383449 -0.000462784 0.001069504 28 6 -0.000335473 0.000184596 -0.000726751 29 6 0.000469495 -0.000142392 0.000741756 30 6 -0.000015868 -0.000053770 0.000225319 31 6 0.001136318 0.000304083 -0.000409875 32 1 -0.000653172 -0.000150698 0.000423106 33 1 0.000289866 -0.000203916 -0.000054761 34 1 -0.000006182 -0.000052122 0.000045187 35 1 0.000076635 0.000136047 0.000007196 36 1 0.000001622 0.000015009 0.000029221 37 1 0.000164942 -0.000061608 -0.000021393 38 1 -0.000487805 -0.000708668 0.000353999 39 1 0.000165244 0.000022813 0.000052739 40 1 0.000052075 0.000036203 -0.000112133 41 1 0.000025617 -0.000007054 0.000181109 42 1 -0.000262728 0.000208543 -0.000107071 43 1 -0.000202744 0.000039391 -0.000122498 44 1 -0.000062125 -0.000121362 0.000292738 45 1 -0.000044119 -0.000059193 0.000067502 46 1 -0.000379709 -0.000093138 0.000054721 47 1 0.000116773 0.000091323 -0.000253053 48 1 0.000173521 -0.000027092 0.000142220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940060 RMS 0.000580533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002509451 RMS 0.000499052 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-04 DEPred=-4.41D-04 R= 4.91D-01 Trust test= 4.91D-01 RLast= 2.44D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00248 0.00289 0.00358 0.00699 0.00738 Eigenvalues --- 0.01032 0.01156 0.01249 0.01396 0.01676 Eigenvalues --- 0.01689 0.01693 0.01694 0.01755 0.01785 Eigenvalues --- 0.01968 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02292 0.02359 0.02457 Eigenvalues --- 0.02505 0.02529 0.02563 0.03728 0.04720 Eigenvalues --- 0.04830 0.05142 0.05473 0.05578 0.05669 Eigenvalues --- 0.05842 0.06427 0.06875 0.09284 0.12703 Eigenvalues --- 0.13895 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 0.16148 0.16898 Eigenvalues --- 0.17033 0.18234 0.18718 0.21759 0.22185 Eigenvalues --- 0.22500 0.23020 0.23334 0.23627 0.23856 Eigenvalues --- 0.24026 0.24444 0.24640 0.24856 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25988 0.27117 0.27751 0.28985 0.29309 Eigenvalues --- 0.29380 0.30911 0.32213 0.33074 0.34418 Eigenvalues --- 0.34440 0.34454 0.34574 0.34729 0.34832 Eigenvalues --- 0.35314 0.35393 0.35402 0.35470 0.35485 Eigenvalues --- 0.35526 0.35606 0.35750 0.35826 0.35892 Eigenvalues --- 0.35999 0.39023 0.41004 0.41553 0.42290 Eigenvalues --- 0.42754 0.42922 0.44368 0.45320 0.45637 Eigenvalues --- 0.46592 0.46703 0.47248 0.47340 0.47583 Eigenvalues --- 0.47637 0.47998 0.48231 0.49384 0.51807 Eigenvalues --- 0.52344 0.53009 0.55317 0.56379 0.59432 Eigenvalues --- 0.61374 0.64635 1.25811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.34811218D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33816 0.24724 0.41459 Iteration 1 RMS(Cart)= 0.04497694 RMS(Int)= 0.00018905 Iteration 2 RMS(Cart)= 0.00057095 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30819 -0.00022 0.00258 -0.00308 -0.00050 3.30769 R2 3.23469 0.00008 0.00279 -0.00274 0.00005 3.23474 R3 2.55479 0.00024 0.00285 -0.00277 0.00008 2.55487 R4 2.53451 -0.00013 -0.00338 0.00344 0.00006 2.53457 R5 2.65823 -0.00095 -0.00421 0.00324 -0.00096 2.65727 R6 1.84696 -0.00062 -0.00064 0.00030 -0.00035 1.84662 R7 2.55592 -0.00205 -0.00193 0.00014 -0.00180 2.55412 R8 2.73966 -0.00083 -0.00219 0.00162 -0.00056 2.73910 R9 2.53517 0.00088 0.00277 -0.00201 0.00076 2.53593 R10 2.45555 -0.00047 -0.00315 0.00293 -0.00023 2.45531 R11 2.60505 -0.00112 -0.00214 0.00099 -0.00114 2.60391 R12 2.50075 0.00048 0.00092 -0.00047 0.00046 2.50121 R13 2.50514 -0.00204 -0.00451 0.00292 -0.00159 2.50355 R14 2.55928 -0.00047 -0.00180 0.00122 -0.00058 2.55869 R15 2.19906 -0.00061 -0.00096 0.00075 -0.00021 2.19885 R16 2.95592 -0.00170 -0.00109 -0.00220 -0.00329 2.95263 R17 2.92607 -0.00122 -0.00145 -0.00050 -0.00194 2.92413 R18 2.90230 -0.00040 -0.00094 0.00052 -0.00042 2.90188 R19 2.89457 -0.00028 -0.00075 0.00030 -0.00044 2.89413 R20 2.84680 -0.00056 -0.00147 0.00054 -0.00093 2.84586 R21 2.06614 0.00074 0.00190 -0.00111 0.00079 2.06694 R22 2.06496 0.00022 0.00046 -0.00013 0.00033 2.06530 R23 2.05887 0.00006 0.00058 -0.00037 0.00022 2.05908 R24 2.63801 -0.00011 -0.00109 0.00113 0.00004 2.63805 R25 2.64172 -0.00073 -0.00106 0.00031 -0.00074 2.64097 R26 2.06175 0.00009 -0.00030 0.00049 0.00018 2.06193 R27 2.06521 -0.00002 0.00023 -0.00028 -0.00005 2.06517 R28 2.06540 0.00011 0.00026 -0.00010 0.00016 2.06556 R29 2.61768 0.00021 -0.00029 0.00055 0.00026 2.61794 R30 2.62977 0.00010 -0.00054 0.00067 0.00013 2.62990 R31 2.04846 0.00008 0.00031 -0.00025 0.00006 2.04852 R32 2.59536 0.00040 0.00001 0.00044 0.00046 2.59582 R33 2.77863 -0.00026 -0.00019 -0.00021 -0.00039 2.77824 R34 2.62172 -0.00034 0.00021 -0.00063 -0.00042 2.62130 R35 2.04769 -0.00012 -0.00027 0.00010 -0.00017 2.04752 R36 2.62035 -0.00026 0.00001 -0.00034 -0.00033 2.62002 R37 2.04919 -0.00018 -0.00025 -0.00001 -0.00026 2.04893 R38 2.04301 -0.00007 0.00026 -0.00039 -0.00013 2.04288 R39 2.04274 -0.00022 -0.00047 0.00016 -0.00031 2.04243 R40 2.65344 -0.00042 -0.00185 0.00145 -0.00041 2.65304 R41 2.65399 -0.00128 -0.00202 0.00058 -0.00144 2.65255 R42 2.04417 -0.00029 -0.00046 0.00002 -0.00043 2.04374 R43 2.61682 0.00037 0.00025 0.00017 0.00041 2.61723 R44 2.04973 0.00009 0.00081 -0.00073 0.00008 2.04981 R45 2.61792 0.00057 0.00054 0.00008 0.00062 2.61853 R46 2.04800 0.00029 0.00074 -0.00034 0.00040 2.04841 R47 2.65335 -0.00086 -0.00169 0.00074 -0.00095 2.65241 R48 2.04989 -0.00004 0.00018 -0.00026 -0.00008 2.04982 R49 2.65064 -0.00046 -0.00122 0.00074 -0.00048 2.65016 R50 2.05036 -0.00014 0.00007 -0.00029 -0.00022 2.05013 R51 2.69823 0.00063 0.00191 -0.00118 0.00073 2.69896 A1 1.56442 -0.00056 -0.00232 0.00143 -0.00090 1.56352 A2 1.87314 -0.00113 0.00034 -0.00321 -0.00287 1.87027 A3 2.09824 -0.00145 -0.00184 -0.00003 -0.00187 2.09637 A4 1.91017 0.00070 -0.00067 0.00166 0.00099 1.91115 A5 2.27425 0.00075 0.00241 -0.00166 0.00075 2.27500 A6 1.95695 -0.00011 0.00160 -0.00219 -0.00059 1.95637 A7 1.79758 -0.00214 -0.00324 -0.00103 -0.00427 1.79332 A8 1.79695 -0.00203 -0.00342 -0.00150 -0.00492 1.79202 A9 1.87567 0.00045 -0.00002 -0.00133 -0.00136 1.87431 A10 1.90818 -0.00080 -0.00228 -0.00087 -0.00315 1.90503 A11 1.92984 -0.00005 0.00079 0.00020 0.00099 1.93083 A12 1.91798 -0.00020 0.00072 -0.00133 -0.00062 1.91736 A13 1.90811 -0.00023 -0.00228 0.00447 0.00219 1.91030 A14 1.92349 0.00081 0.00300 -0.00115 0.00185 1.92533 A15 1.94386 0.00039 -0.00295 0.00321 0.00028 1.94414 A16 1.97541 -0.00064 -0.00333 0.00011 -0.00320 1.97221 A17 1.85310 -0.00003 0.00086 -0.00011 0.00073 1.85383 A18 1.92037 0.00003 -0.00112 0.00029 -0.00081 1.91956 A19 1.89623 0.00005 0.00511 -0.00281 0.00229 1.89852 A20 1.87066 0.00022 0.00208 -0.00104 0.00104 1.87170 A21 1.94890 -0.00172 -0.00133 -0.00154 -0.00287 1.94603 A22 1.89088 0.00041 0.00093 -0.00082 0.00012 1.89100 A23 1.87591 0.00084 0.00260 -0.00056 0.00204 1.87796 A24 1.89799 0.00009 -0.00448 0.00326 -0.00122 1.89677 A25 1.94446 0.00060 0.00032 0.00123 0.00154 1.94600 A26 1.90459 -0.00020 0.00213 -0.00171 0.00042 1.90501 A27 2.14863 0.00018 0.00166 -0.00144 0.00023 2.14886 A28 2.10615 -0.00030 -0.00187 0.00153 -0.00033 2.10582 A29 2.02841 0.00012 0.00019 -0.00009 0.00010 2.02851 A30 1.92813 -0.00021 -0.00564 0.00512 -0.00052 1.92761 A31 1.93112 0.00000 0.00019 -0.00005 0.00015 1.93127 A32 1.91897 0.00007 0.00145 -0.00122 0.00024 1.91921 A33 1.89908 0.00009 0.00138 -0.00131 0.00007 1.89915 A34 1.89606 0.00002 0.00110 -0.00139 -0.00029 1.89577 A35 1.88965 0.00003 0.00166 -0.00130 0.00036 1.89000 A36 1.98025 0.00059 0.00074 0.00039 0.00114 1.98139 A37 2.10865 -0.00025 0.00120 -0.00174 -0.00053 2.10813 A38 2.19367 -0.00034 -0.00173 0.00121 -0.00051 2.19316 A39 2.08310 0.00005 -0.00012 0.00030 0.00018 2.08329 A40 2.04113 0.00008 0.00012 -0.00010 0.00002 2.04116 A41 2.15894 -0.00013 -0.00000 -0.00020 -0.00020 2.15874 A42 2.13494 -0.00004 -0.00053 0.00047 -0.00007 2.13487 A43 2.05712 -0.00014 -0.00399 0.00392 -0.00007 2.05705 A44 2.09109 0.00018 0.00453 -0.00439 0.00014 2.09123 A45 2.00055 -0.00001 -0.00086 0.00085 -0.00001 2.00054 A46 2.07990 -0.00075 -0.00351 0.00206 -0.00145 2.07844 A47 2.20273 0.00076 0.00436 -0.00291 0.00145 2.20419 A48 2.04839 0.00005 0.00089 -0.00075 0.00014 2.04853 A49 2.11023 0.00001 0.00069 -0.00068 0.00001 2.11024 A50 2.12456 -0.00006 -0.00158 0.00144 -0.00015 2.12441 A51 2.06602 0.00013 0.00155 -0.00133 0.00022 2.06624 A52 2.12115 -0.00004 0.00105 -0.00116 -0.00011 2.12104 A53 2.09601 -0.00009 -0.00261 0.00249 -0.00012 2.09590 A54 1.92388 0.00096 0.00276 -0.00031 0.00245 1.92633 A55 2.14429 -0.00014 -0.00029 0.00009 -0.00019 2.14411 A56 2.21496 -0.00082 -0.00246 0.00018 -0.00227 2.21269 A57 1.92257 0.00009 0.00084 -0.00049 0.00035 1.92292 A58 2.10655 -0.00012 0.00085 -0.00132 -0.00048 2.10607 A59 2.25404 0.00002 -0.00168 0.00181 0.00013 2.25417 A60 2.06923 -0.00002 0.00063 -0.00069 -0.00007 2.06916 A61 2.08429 0.00015 0.00148 -0.00122 0.00026 2.08455 A62 2.12967 -0.00013 -0.00210 0.00191 -0.00019 2.12948 A63 2.12206 0.00086 0.00350 -0.00177 0.00173 2.12379 A64 2.08808 -0.00062 -0.00331 0.00213 -0.00118 2.08690 A65 2.07304 -0.00023 -0.00019 -0.00036 -0.00055 2.07250 A66 1.99615 0.00251 0.00458 0.00119 0.00576 2.00191 A67 2.12522 -0.00113 -0.00145 -0.00104 -0.00249 2.12273 A68 2.16180 -0.00138 -0.00313 -0.00014 -0.00326 2.15854 A69 2.10924 0.00018 0.00030 0.00007 0.00037 2.10961 A70 2.10177 -0.00014 -0.00134 0.00105 -0.00029 2.10148 A71 2.07215 -0.00004 0.00102 -0.00111 -0.00008 2.07207 A72 2.11085 -0.00004 -0.00148 0.00142 -0.00006 2.11079 A73 2.07549 -0.00026 -0.00338 0.00268 -0.00070 2.07479 A74 2.09684 0.00030 0.00486 -0.00410 0.00076 2.09760 A75 2.09005 0.00026 0.00163 -0.00111 0.00052 2.09057 A76 2.09749 0.00016 0.00231 -0.00173 0.00058 2.09807 A77 2.09564 -0.00042 -0.00393 0.00284 -0.00110 2.09454 A78 2.08844 0.00049 0.00321 -0.00222 0.00099 2.08943 A79 2.09979 -0.00006 0.00056 -0.00054 0.00002 2.09981 A80 2.09495 -0.00043 -0.00378 0.00277 -0.00101 2.09395 A81 2.09474 -0.00066 -0.00348 0.00220 -0.00128 2.09346 A82 2.09385 0.00026 0.00091 -0.00036 0.00055 2.09440 A83 2.09459 0.00040 0.00257 -0.00184 0.00073 2.09532 A84 3.14086 0.00007 0.00029 0.00094 0.00123 3.14209 A85 3.14133 -0.00000 -0.00023 0.00039 0.00016 3.14149 D1 0.00693 0.00001 -0.00051 0.00070 0.00019 0.00712 D2 3.11312 0.00009 0.00678 -0.00323 0.00353 3.11665 D3 -0.00346 -0.00005 -0.00038 -0.00121 -0.00160 -0.00505 D4 3.13186 -0.00003 -0.00012 -0.00086 -0.00098 3.13088 D5 -2.79402 -0.00006 0.00756 -0.00699 0.00057 -2.79345 D6 -0.71297 -0.00048 0.00714 -0.00983 -0.00269 -0.71566 D7 1.40778 -0.00003 0.00989 -0.01171 -0.00182 1.40596 D8 3.10686 0.00011 -0.00049 0.00224 0.00174 3.10861 D9 -0.00346 0.00022 0.00229 0.00321 0.00550 0.00203 D10 -1.00119 0.00048 -0.00009 0.00920 0.00911 -0.99208 D11 1.08858 -0.00019 -0.00582 0.01177 0.00595 1.09453 D12 -3.13874 0.00024 -0.00139 0.00902 0.00762 -3.13112 D13 2.10173 0.00032 -0.00362 0.00808 0.00446 2.10620 D14 -2.09168 -0.00035 -0.00936 0.01065 0.00129 -2.09038 D15 -0.03581 0.00009 -0.00492 0.00789 0.00297 -0.03284 D16 -0.00215 -0.00019 -0.00197 -0.00309 -0.00507 -0.00722 D17 -3.13437 -0.00017 -0.00445 0.00080 -0.00365 -3.13802 D18 -3.10832 -0.00001 0.00130 -0.00204 -0.00075 -3.10907 D19 0.04265 0.00001 -0.00118 0.00185 0.00067 0.04333 D20 -0.00832 0.00004 0.00125 0.00003 0.00128 -0.00704 D21 -3.11248 -0.00006 -0.00650 0.00426 -0.00225 -3.11473 D22 0.00568 -0.00008 -0.00159 -0.00102 -0.00261 0.00307 D23 -3.13302 -0.00002 0.00003 -0.00046 -0.00042 -3.13343 D24 0.00810 -0.00018 -0.00193 -0.00237 -0.00430 0.00380 D25 -3.13932 -0.00009 -0.00198 0.00004 -0.00194 -3.14125 D26 0.00662 0.00006 0.00071 0.00151 0.00222 0.00884 D27 3.13836 0.00005 0.00332 -0.00258 0.00074 3.13910 D28 -0.00938 0.00007 0.00081 0.00060 0.00141 -0.00797 D29 3.13817 -0.00002 0.00085 -0.00187 -0.00101 3.13717 D30 -0.95266 0.00000 0.02771 0.00318 0.03089 -0.92176 D31 1.22187 -0.00014 0.02140 0.00618 0.02758 1.24945 D32 -3.01389 -0.00025 0.02265 0.00490 0.02755 -2.98633 D33 -3.02742 0.00081 0.03006 0.00574 0.03581 -2.99161 D34 -0.85290 0.00067 0.02375 0.00874 0.03249 -0.82040 D35 1.19454 0.00056 0.02501 0.00746 0.03247 1.22700 D36 1.14258 0.00008 0.02736 0.00517 0.03253 1.17511 D37 -2.96608 -0.00007 0.02105 0.00817 0.02921 -2.93687 D38 -0.91865 -0.00018 0.02230 0.00688 0.02918 -0.88946 D39 1.17235 -0.00051 -0.01659 -0.00880 -0.02540 1.14695 D40 -0.91323 -0.00002 -0.01405 -0.00896 -0.02301 -0.93623 D41 -3.01305 -0.00021 -0.01397 -0.00973 -0.02369 -3.03675 D42 -3.05616 -0.00056 -0.01755 -0.01171 -0.02926 -3.08542 D43 1.14145 -0.00007 -0.01501 -0.01187 -0.02687 1.11458 D44 -0.95837 -0.00025 -0.01493 -0.01264 -0.02756 -0.98593 D45 -0.95224 -0.00045 -0.01801 -0.00775 -0.02576 -0.97800 D46 -3.03781 0.00004 -0.01546 -0.00791 -0.02337 -3.06118 D47 1.14555 -0.00014 -0.01538 -0.00868 -0.02406 1.12149 D48 -3.08138 -0.00001 -0.01706 0.01264 -0.00442 -3.08580 D49 0.05898 0.00017 -0.00933 0.00767 -0.00166 0.05733 D50 1.14014 -0.00039 -0.01611 0.01141 -0.00470 1.13544 D51 -2.00268 -0.00021 -0.00838 0.00645 -0.00193 -2.00461 D52 -0.96970 -0.00051 -0.01742 0.01092 -0.00650 -0.97619 D53 2.17066 -0.00033 -0.00969 0.00596 -0.00373 2.16693 D54 1.13296 -0.00027 -0.00462 -0.00204 -0.00667 1.12629 D55 -0.97121 -0.00024 -0.00278 -0.00373 -0.00652 -0.97772 D56 -3.05768 -0.00033 -0.00589 -0.00131 -0.00720 -3.06488 D57 -1.07217 0.00026 0.00268 -0.00478 -0.00210 -1.07426 D58 3.10685 0.00029 0.00453 -0.00647 -0.00194 3.10491 D59 1.02038 0.00020 0.00141 -0.00404 -0.00263 1.01775 D60 -3.11514 -0.00005 -0.00218 -0.00205 -0.00422 -3.11936 D61 1.06387 -0.00002 -0.00034 -0.00374 -0.00407 1.05981 D62 -1.02260 -0.00011 -0.00345 -0.00131 -0.00476 -1.02735 D63 1.94207 -0.00021 -0.00037 -0.00393 -0.00430 1.93777 D64 -1.23951 -0.00009 0.00790 -0.00840 -0.00049 -1.24001 D65 -2.15389 -0.00016 -0.00757 0.00062 -0.00695 -2.16084 D66 0.94771 -0.00004 0.00070 -0.00385 -0.00315 0.94456 D67 -0.09504 0.00005 -0.00087 -0.00319 -0.00406 -0.09910 D68 3.00656 0.00017 0.00740 -0.00766 -0.00025 3.00631 D69 0.00018 -0.00016 0.00080 -0.00103 -0.00023 -0.00006 D70 3.13893 0.00008 0.00451 -0.00306 0.00143 3.14036 D71 -3.14023 -0.00033 -0.00662 0.00373 -0.00289 3.14006 D72 -0.00148 -0.00009 -0.00292 0.00169 -0.00122 -0.00271 D73 -3.14006 -0.00005 -0.00417 0.00326 -0.00092 -3.14098 D74 0.00950 -0.00009 -0.00459 0.00425 -0.00034 0.00916 D75 0.00038 0.00012 0.00303 -0.00137 0.00166 0.00205 D76 -3.13324 0.00008 0.00262 -0.00039 0.00224 -3.13100 D77 3.14019 0.00023 0.00438 -0.00276 0.00162 -3.14137 D78 -0.00015 0.00019 0.00338 -0.00219 0.00119 0.00104 D79 0.00138 -0.00000 0.00076 -0.00077 -0.00001 0.00137 D80 -3.13896 -0.00005 -0.00025 -0.00020 -0.00044 -3.13940 D81 0.00073 -0.00006 -0.00104 0.00017 -0.00087 -0.00014 D82 -3.13981 -0.00004 -0.00149 0.00120 -0.00029 -3.14010 D83 3.13421 -0.00002 -0.00066 -0.00079 -0.00146 3.13275 D84 -0.00634 -0.00000 -0.00111 0.00024 -0.00088 -0.00722 D85 -0.00036 0.00009 0.00118 0.00151 0.00270 0.00234 D86 -3.13499 0.00007 0.00088 0.00114 0.00201 -3.13298 D87 3.13810 0.00002 -0.00061 0.00091 0.00032 3.13842 D88 0.00347 -0.00000 -0.00091 0.00054 -0.00037 0.00310 D89 -3.03033 -0.00006 0.00189 -0.00467 -0.00279 -3.03312 D90 0.11170 -0.00007 0.00229 -0.00534 -0.00306 0.10864 D91 0.11453 0.00001 0.00374 -0.00405 -0.00031 0.11422 D92 -3.02663 -0.00000 0.00414 -0.00472 -0.00058 -3.02721 D93 -3.14086 -0.00003 -0.00052 -0.00014 -0.00066 -3.14152 D94 -0.00015 0.00006 0.00145 -0.00056 0.00090 0.00075 D95 -0.00053 0.00002 0.00049 -0.00072 -0.00023 -0.00076 D96 3.14018 0.00011 0.00247 -0.00113 0.00133 3.14151 D97 3.13984 0.00006 0.00068 0.00043 0.00110 3.14094 D98 -0.00086 -0.00004 -0.00132 0.00084 -0.00047 -0.00133 D99 -0.00278 0.00004 0.00112 -0.00059 0.00053 -0.00225 D100 3.13970 -0.00005 -0.00087 -0.00018 -0.00105 3.13866 D101 -3.13610 -0.00001 0.00079 -0.00098 -0.00019 -3.13629 D102 0.01286 0.00001 0.00207 -0.00198 0.00009 0.01295 D103 0.00506 0.00000 0.00039 -0.00031 0.00007 0.00514 D104 -3.12917 0.00002 0.00167 -0.00131 0.00036 -3.12881 D105 3.13752 -0.00000 -0.00110 0.00116 0.00006 3.13758 D106 -0.00195 -0.00000 -0.00127 0.00125 -0.00002 -0.00197 D107 -0.00365 -0.00001 -0.00071 0.00050 -0.00020 -0.00385 D108 3.14006 -0.00001 -0.00088 0.00059 -0.00029 3.13978 D109 -0.00303 0.00000 0.00022 -0.00013 0.00009 -0.00294 D110 -3.14083 0.00001 0.00054 -0.00031 0.00024 -3.14060 D111 3.13132 -0.00001 -0.00106 0.00086 -0.00020 3.13113 D112 -0.00648 -0.00000 -0.00073 0.00069 -0.00005 -0.00653 D113 0.00023 0.00001 0.00042 -0.00025 0.00017 0.00039 D114 -3.13949 -0.00001 0.00001 -0.00016 -0.00015 -3.13964 D115 3.13967 0.00001 0.00059 -0.00033 0.00025 3.13993 D116 -0.00005 -0.00000 0.00018 -0.00025 -0.00007 -0.00011 D117 -0.00048 -0.00001 -0.00051 0.00039 -0.00012 -0.00061 D118 -3.14096 0.00001 -0.00007 0.00036 0.00029 -3.14067 D119 3.13732 -0.00001 -0.00082 0.00055 -0.00027 3.13706 D120 -0.00316 0.00000 -0.00038 0.00053 0.00014 -0.00301 D121 0.00188 -0.00000 0.00019 -0.00020 -0.00001 0.00187 D122 -3.14083 -0.00002 -0.00025 -0.00017 -0.00042 -3.14125 D123 -3.14158 0.00001 0.00060 -0.00029 0.00031 -3.14127 D124 -0.00110 -0.00000 0.00016 -0.00026 -0.00010 -0.00120 Item Value Threshold Converged? Maximum Force 0.002509 0.000002 NO RMS Force 0.000499 0.000001 NO Maximum Displacement 0.208096 0.000006 NO RMS Displacement 0.045015 0.000004 NO Predicted change in Energy=-1.182847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754578 -1.716811 2.569146 2 9 0 -3.576879 -1.104045 1.750476 3 9 0 -7.019872 -1.115476 -1.417343 4 8 0 -0.879169 0.271675 -1.265981 5 7 0 -2.115875 2.042479 0.707745 6 7 0 1.547337 -1.017997 0.234485 7 7 0 -1.788063 2.736938 -0.404477 8 7 0 -3.467107 3.765178 0.693946 9 7 0 8.649515 0.972757 -1.655927 10 6 0 -1.563589 -0.219299 -0.140005 11 6 0 -0.888447 -1.568884 0.265090 12 6 0 -1.435277 0.800570 1.016624 13 6 0 -3.042551 -0.466506 -0.471150 14 6 0 -0.806447 -2.531304 -0.923412 15 6 0 0.476894 -1.384553 0.873201 16 6 0 -3.975292 -0.893036 0.475882 17 6 0 -3.524723 -0.270646 -1.768174 18 6 0 2.651343 -0.970729 1.057667 19 6 0 -5.312091 -1.118246 0.190485 20 6 0 -4.857788 -0.483455 -2.106445 21 6 0 -3.119075 2.665304 1.345336 22 6 0 2.406436 -1.317580 2.364046 23 6 0 -5.730333 -0.904688 -1.114738 24 6 0 3.946373 -0.562912 0.493745 25 6 0 -2.628389 3.758929 -0.368991 26 6 0 5.129312 -0.618379 1.247795 27 6 0 4.011451 -0.104867 -0.831492 28 6 0 6.339407 -0.224074 0.701571 29 6 0 5.216152 0.291064 -1.390070 30 6 0 6.389507 0.234468 -0.624062 31 6 0 7.635051 0.641189 -1.192417 32 1 0 -1.528409 -2.012038 1.033472 33 1 0 -0.376149 1.018861 1.174874 34 1 0 -1.862103 0.412002 1.940802 35 1 0 -0.154834 -2.125009 -1.698575 36 1 0 -1.797885 -2.702050 -1.350254 37 1 0 -0.403036 -3.493432 -0.597342 38 1 0 -1.069407 1.228379 -1.324477 39 1 0 -2.820716 0.050927 -2.527173 40 1 0 -5.998092 -1.447403 0.961868 41 1 0 -5.217821 -0.328786 -3.117409 42 1 0 -3.548511 2.294865 2.265670 43 1 0 3.090421 -1.354387 3.200078 44 1 0 -2.627325 4.520866 -1.136517 45 1 0 5.111974 -0.979148 2.270610 46 1 0 3.099660 -0.062784 -1.416179 47 1 0 7.247031 -0.272245 1.293610 48 1 0 5.254406 0.645130 -2.414836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450530 0.000000 3 F 8.757613 4.678612 0.000000 4 O 4.618594 4.274254 6.297248 0.000000 5 N 5.082970 3.622489 6.207887 2.925882 0.000000 6 N 2.562704 5.344457 8.725544 3.130908 4.796834 7 N 5.928182 4.753612 6.575623 2.765104 1.351581 8 N 7.168766 4.983737 6.395347 4.768993 2.189454 9 N 9.349602 12.860847 15.809724 9.562396 11.073612 10 C 3.867292 2.900005 5.675012 1.406167 2.477770 11 C 2.833741 3.106463 6.374209 2.394143 3.839853 12 C 3.680081 2.958471 6.386167 2.408167 1.449468 13 C 5.022435 2.372252 4.139508 2.420101 2.922932 14 C 3.911287 4.106341 6.391807 2.824771 5.029391 15 C 1.750353 4.157086 7.843500 3.026235 4.300509 16 C 5.237559 1.351979 3.592110 3.738531 3.482591 17 C 6.262281 3.616375 3.612878 2.746865 3.669547 18 C 2.537504 6.268054 9.983939 4.405386 5.650508 19 C 6.543759 2.333396 2.345556 4.868672 4.524769 20 C 7.408170 4.111168 2.355615 4.135941 4.670985 21 C 5.975436 3.818601 6.094499 4.191135 1.341954 22 C 1.711750 6.018482 10.158496 5.147624 5.872362 23 C 7.502307 3.589785 1.341236 4.994045 5.007149 24 C 3.978232 7.646667 11.145229 5.203752 6.601872 25 C 7.075369 5.388904 6.644095 4.003161 2.090032 26 C 4.700088 8.734204 12.448002 6.573668 7.737219 27 C 4.976940 8.077602 11.093000 4.924300 6.672667 28 C 6.075065 10.010358 13.555617 7.498325 8.753805 29 C 6.293854 9.440696 12.316631 6.096615 7.824763 30 C 6.764355 10.332419 13.500485 7.297061 8.796825 31 C 8.188433 11.722364 14.761546 8.522552 10.032686 32 H 2.767216 2.352610 6.080007 3.305199 4.109784 33 H 3.272070 3.883647 7.444061 2.601747 2.071871 34 H 3.431280 2.296754 6.341365 3.356978 2.059923 35 H 4.382591 4.964747 6.944567 2.540845 5.196539 36 H 4.779902 3.915733 5.458102 3.113547 5.181412 37 H 3.810918 4.614617 7.078813 3.853545 5.939981 38 H 5.211657 4.602494 6.396118 0.977188 2.426475 39 H 6.471484 4.494888 4.497237 2.325712 3.863648 40 H 6.946544 2.569450 2.610528 5.841396 5.226420 41 H 8.362600 5.195192 2.599326 4.755233 5.465965 42 H 5.890859 3.437851 6.102898 4.867365 2.131496 43 H 2.446547 6.827657 11.117360 6.192528 6.697458 44 H 8.004863 6.393434 7.151342 4.596568 3.131340 45 H 4.429466 8.705303 12.680745 7.068652 7.988403 46 H 4.911011 7.462445 10.174139 3.995686 6.012070 47 H 6.772423 10.865433 14.546644 8.537124 9.662567 48 H 7.118097 9.919729 12.439962 6.251407 8.125525 6 7 8 9 10 6 N 0.000000 7 N 5.062875 0.000000 8 N 6.945107 2.254550 0.000000 9 N 7.614308 10.659339 12.654330 0.000000 10 C 3.233577 2.976520 4.493875 10.393580 0.000000 11 C 2.497490 4.449464 5.940170 10.055992 1.562466 12 C 3.579792 2.427655 3.608512 10.434329 1.547381 13 C 4.676445 3.440965 4.409631 11.839747 1.535610 14 C 3.028387 5.383980 7.024290 10.110897 2.555848 15 C 1.299296 4.873313 6.488991 8.873846 2.558901 16 C 5.529315 4.328476 4.690923 12.938762 2.578672 17 C 5.504087 3.731115 4.727919 12.238086 2.549435 18 C 1.377930 5.965986 7.745743 6.864314 4.445752 19 C 6.860302 5.256918 5.244546 14.237556 3.868927 20 C 6.840418 4.763490 5.275136 13.593041 3.845571 21 C 6.047818 2.199674 1.324823 12.262626 3.598154 22 C 2.315779 6.457373 7.944946 7.770577 4.820539 23 C 7.402548 5.413631 5.495559 14.511985 4.333776 24 C 2.455543 6.676794 8.586742 5.394341 5.556923 25 C 6.373374 1.323583 1.354002 11.688032 4.124625 26 C 3.743933 7.863729 9.665441 4.832716 6.846910 27 C 2.835837 6.472447 8.557631 4.832454 5.618925 28 C 4.879797 8.720477 10.586875 3.510955 7.947680 29 C 4.220547 7.484165 9.581836 3.510466 6.912888 30 C 5.074680 8.554720 10.552530 2.591805 7.980723 31 C 6.469096 9.685458 11.686556 1.163579 9.298547 32 H 3.329672 4.968691 6.103282 10.942213 2.142942 33 H 2.955151 2.727570 4.162640 9.459290 2.161472 34 H 4.071940 3.303201 3.921030 11.124074 2.194860 35 H 2.803495 5.289675 7.168655 9.333517 2.836452 36 H 4.066687 5.520614 6.984990 11.079071 2.771939 37 H 3.259398 6.385374 7.983944 10.149687 3.503710 38 H 3.784695 1.907516 4.032164 9.727932 1.934673 39 H 5.277238 3.575872 4.958738 11.540149 2.711450 40 H 7.592561 6.090973 5.800747 15.075226 4.731510 41 H 7.581396 5.340590 5.861055 14.004748 4.714905 42 H 6.408466 3.228667 2.153779 12.880945 4.006022 43 H 3.359912 7.316513 8.688603 7.739503 5.839896 44 H 7.070110 2.103008 2.151021 11.833258 4.959207 45 H 4.105356 8.281057 9.929509 5.633988 7.138037 46 H 2.459030 5.722920 7.888494 5.650728 4.837251 47 H 5.845032 9.673242 11.465301 3.495248 8.926650 48 H 4.850490 7.616665 9.770569 3.494288 7.239278 11 12 13 14 15 11 C 0.000000 12 C 2.545218 0.000000 13 C 2.529319 2.530273 0.000000 14 C 1.531507 3.906475 3.077027 0.000000 15 C 1.505965 2.907185 3.877703 2.487935 0.000000 16 C 3.166989 3.100383 1.395995 3.831909 4.496822 17 C 3.573449 3.642580 1.397541 3.635000 4.922458 18 C 3.676422 4.454172 5.917090 4.279764 2.221150 19 C 4.447164 4.403867 2.452211 4.851632 5.835184 20 C 4.749527 4.807896 2.443269 4.691121 6.176496 21 C 4.906219 2.533863 3.621286 6.123741 5.436473 22 C 3.914719 4.589212 6.201139 4.754274 2.439311 23 C 5.078282 5.089019 2.798281 5.189137 6.535429 24 C 4.943657 5.576257 7.055876 5.335935 3.585578 25 C 5.640483 3.477835 4.246913 6.572206 6.135245 26 C 6.171109 6.720170 8.352077 6.603534 4.729941 27 C 5.230185 5.822559 7.072452 5.395200 4.127550 28 C 7.364842 7.848240 9.458075 7.682910 5.978731 29 C 6.592806 7.091775 8.344130 6.667476 5.512772 30 C 7.550581 8.014959 9.459306 7.714976 6.310469 31 C 8.925176 9.336815 10.759108 9.021971 7.720727 32 H 1.093777 2.814200 2.635371 2.149479 2.107288 33 H 2.790444 1.092907 3.467768 4.146280 2.568090 34 H 2.771268 1.089619 2.825375 4.240422 3.136604 35 H 2.168743 4.191760 3.549101 1.091125 2.749798 36 H 2.172667 4.242869 2.705489 1.092839 3.442989 37 H 2.164093 4.702005 4.018114 1.093047 2.717378 38 H 3.222445 2.407828 2.737536 3.790148 3.748099 39 H 3.762205 3.878131 2.131708 3.646539 4.949483 40 H 5.158365 5.086813 3.427962 5.628704 6.475898 41 H 5.632284 5.716057 3.428331 5.396752 7.033448 42 H 5.099688 2.873812 3.920632 6.401646 5.628585 43 H 4.948894 5.467472 7.202749 5.794298 3.499399 44 H 6.486390 4.460673 5.048664 7.286571 6.967719 45 H 6.354128 6.899737 8.618372 6.902077 4.858094 46 H 4.582575 5.218195 6.227586 4.646943 3.723874 47 H 8.302116 8.752721 10.441629 8.653152 6.873771 48 H 7.058223 7.520036 8.593786 7.003429 6.144545 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.652578 6.827832 0.000000 19 C 1.385353 2.783784 8.011869 0.000000 20 C 2.759524 1.391681 8.163093 2.425951 0.000000 21 C 3.761760 4.298639 6.826508 4.523080 4.985238 22 C 6.668722 7.304106 1.373649 8.021207 8.570298 23 C 2.368624 2.386147 8.658879 1.387134 1.386454 24 C 7.928561 7.811465 1.470179 9.280061 9.180444 25 C 4.916171 4.358738 7.230532 5.594828 5.097724 26 C 9.141395 9.171113 2.510106 10.506697 10.536190 27 C 8.131328 7.595972 2.483653 9.433971 8.968402 28 C 10.338832 10.168721 3.779698 11.696930 11.546836 29 C 9.453386 8.767063 3.763215 10.739097 10.129035 30 C 10.483806 9.992802 4.272538 11.807655 11.367256 31 C 11.829502 11.211757 5.700746 13.139122 12.576617 32 H 2.747782 3.855767 4.307579 3.978158 4.824978 33 H 4.134945 4.498653 3.624626 5.468069 5.754051 34 H 2.883519 4.121506 4.802402 4.160251 5.114311 35 H 4.565296 3.847033 4.099251 5.583854 4.997883 36 H 3.368740 3.011371 5.347073 4.151139 3.854477 37 H 4.546964 4.637039 4.293288 5.510081 5.584099 38 H 4.023166 2.910760 4.935045 5.079579 4.230092 39 H 3.352977 1.084028 6.621049 3.867762 2.147612 40 H 2.152958 3.867226 8.663090 1.083501 3.412336 41 H 3.843696 2.165732 8.931242 3.402101 1.084248 42 H 3.680787 4.780618 7.110666 4.366456 5.343095 43 H 7.586724 8.343750 2.220339 8.928361 9.596444 44 H 5.807511 4.915577 7.926941 6.385021 5.564077 45 H 9.263200 9.560664 2.743357 10.630494 10.899563 46 H 7.370492 6.636984 2.673063 8.628611 7.998400 47 H 11.269188 11.198447 4.654449 12.635828 12.575040 48 H 9.793341 8.850420 4.630898 11.024884 10.179650 21 22 23 24 25 21 C 0.000000 22 C 6.887119 0.000000 23 C 5.061173 8.858861 0.000000 24 C 7.814547 2.537510 9.815430 0.000000 25 C 2.091818 7.654404 5.650444 7.915183 0.000000 26 C 8.878512 3.024724 11.117348 1.403927 9.052997 27 C 7.953416 3.776004 9.778665 1.403671 7.696123 28 C 9.910894 4.407702 12.224600 2.425822 9.870754 29 C 9.088205 4.957381 11.015043 2.427009 8.637448 30 C 10.010026 5.215601 12.183142 2.802536 9.685521 31 C 11.233363 6.619941 13.454711 4.230762 10.758091 32 H 4.950254 4.211378 4.847390 5.688982 6.039944 33 H 3.203666 3.823070 6.132671 4.652971 3.868343 34 H 2.648005 4.625042 5.102274 6.064885 4.138146 35 H 6.403063 4.870004 5.737268 4.905743 6.519739 36 H 6.149816 5.778330 4.330141 6.400995 6.587629 37 H 7.005776 4.625720 5.945534 5.356844 7.589537 38 H 3.659753 5.671737 5.130126 5.627851 3.122028 39 H 4.681913 7.288344 3.372543 7.436144 4.294649 40 H 5.034894 8.521681 2.162991 9.994691 6.342869 41 H 5.769350 9.442106 2.145931 9.852802 5.564924 42 H 1.081044 6.965690 5.140491 8.214615 3.151436 43 H 7.625997 1.080805 9.829830 2.946748 8.461031 44 H 3.137598 8.466413 6.250261 8.468534 1.081501 45 H 9.049217 2.728223 11.358774 2.165439 9.451460 46 H 7.330831 4.042916 8.875158 2.148222 6.965101 47 H 10.774415 5.066549 13.214087 3.408609 10.795301 48 H 9.398680 5.899227 11.169453 3.410302 8.718927 26 27 28 29 30 26 C 0.000000 27 C 2.415935 0.000000 28 C 1.384979 2.789959 0.000000 29 C 2.791587 1.385668 2.429410 0.000000 30 C 2.412320 2.411083 1.403594 1.402402 0.000000 31 C 3.717509 3.717169 2.452462 2.452086 1.428226 32 H 6.805400 6.148613 8.075240 7.527745 8.395689 33 H 5.744212 4.953716 6.845991 6.195358 7.044540 34 H 7.100833 6.515474 8.318957 7.823747 8.642864 35 H 6.234840 4.710704 7.179792 5.897463 7.039183 36 H 7.686195 6.384580 8.750192 7.626076 8.728337 37 H 6.502103 5.570000 7.605026 6.821005 7.748329 38 H 6.960691 5.275955 7.816970 6.355401 7.557370 39 H 8.826171 7.041173 9.716392 8.120463 9.406578 40 H 11.161907 10.257168 12.400733 11.589355 12.601447 41 H 11.233968 9.510784 12.172309 10.594136 11.885457 42 H 9.210194 8.514937 10.322906 9.705616 10.552724 43 H 2.917223 4.320087 4.251594 5.319370 5.294570 44 H 9.605321 8.097147 10.309962 8.914911 9.996953 45 H 1.084715 3.405665 2.130401 3.876192 3.388817 46 H 3.394838 1.083971 3.873867 2.146027 3.396896 47 H 2.146309 3.874668 1.084717 3.412319 2.160919 48 H 3.876463 2.148118 3.412439 1.084884 2.159622 31 32 33 34 35 31 C 0.000000 32 H 9.796081 0.000000 33 H 8.362178 3.245620 0.000000 34 H 10.003275 2.609707 1.778477 0.000000 35 H 8.281929 3.059992 4.264928 4.753552 0.000000 36 H 10.009118 2.496174 4.716225 4.531279 1.775928 37 H 9.058701 2.473973 4.847913 4.880928 1.773951 38 H 8.725240 4.033722 2.602165 3.457873 3.495941 39 H 10.557132 4.313244 4.540700 4.583897 3.539520 40 H 13.959432 4.505775 6.142807 4.639193 6.456065 41 H 13.032373 5.803009 6.609208 6.115154 5.556379 42 H 11.822228 4.914117 3.589137 2.548467 6.838682 43 H 6.627971 5.143956 4.663782 5.406792 5.926410 44 H 10.971389 6.971034 4.761760 5.190204 7.113141 45 H 4.580826 6.833159 5.942405 7.119117 6.693780 46 H 4.595152 5.587433 4.468194 6.009478 3.863191 47 H 2.676799 8.950023 7.732653 9.157695 8.195945 48 H 2.676152 8.059650 6.687963 8.346894 6.119361 36 37 38 39 40 36 H 0.000000 37 H 1.771656 0.000000 38 H 3.997451 4.823720 0.000000 39 H 3.163891 4.704456 2.428982 0.000000 40 H 4.955985 6.158086 6.056329 4.951174 0.000000 41 H 4.522298 6.288710 4.780032 2.497734 4.301236 42 H 6.411611 7.182982 4.491381 5.341937 4.658854 43 H 6.813021 5.585710 6.666817 8.349722 9.360519 44 H 7.273525 8.334695 3.647315 4.685262 7.168370 45 H 7.989067 6.705379 7.483803 9.327773 11.196680 46 H 5.563813 4.970787 4.365390 6.024789 9.504808 47 H 9.731622 8.513241 8.846999 10.773224 13.301291 48 H 7.878563 7.241384 6.443577 8.097734 11.933128 41 42 43 44 45 41 H 0.000000 42 H 6.216726 0.000000 43 H 10.487582 7.633189 0.000000 44 H 5.844119 4.168758 9.274550 0.000000 45 H 11.668693 9.258682 2.256411 10.087389 0.000000 46 H 8.493846 7.956927 4.793552 7.340736 4.299017 47 H 13.222436 11.139061 4.699261 11.241990 2.452083 48 H 10.540857 10.105450 6.340990 8.875647 4.961046 46 47 48 46 H 0.000000 47 H 4.958580 0.000000 48 H 2.478183 4.308677 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744733 0.0624703 0.0594423 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6386618987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.001962 -0.001878 0.004744 Rot= 1.000000 -0.000047 -0.000152 -0.000023 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 850. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1349 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 850. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1330 383. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20941264 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 -0.000280721 0.000012489 -0.000082135 2 9 0.000165014 -0.000333376 0.000057206 3 9 0.000134866 0.000012889 0.000071288 4 8 0.000071799 -0.000718220 0.000209060 5 7 -0.000163805 -0.000442972 -0.000124912 6 7 0.000082496 -0.000042249 0.000258950 7 7 -0.000098839 0.000300360 0.000386325 8 7 0.000162897 -0.000126290 -0.000138512 9 7 -0.000334336 -0.000102819 0.000175729 10 6 0.000080720 0.000014418 -0.000089338 11 6 -0.000040354 0.000235647 -0.000365958 12 6 0.000214543 0.000142836 -0.000094027 13 6 0.000051120 0.000198897 -0.000226187 14 6 -0.000023360 0.000127489 0.000026499 15 6 0.000352148 -0.000193060 0.000049841 16 6 0.000019491 0.000047703 -0.000027021 17 6 0.000183514 -0.000165109 0.000173930 18 6 -0.000168386 0.000174636 -0.000255158 19 6 -0.000046054 0.000023009 -0.000136037 20 6 -0.000085994 -0.000083921 0.000129400 21 6 0.000391168 0.000627556 -0.000333468 22 6 0.000079954 -0.000082711 0.000060809 23 6 -0.000149979 0.000005658 -0.000124174 24 6 0.000093321 0.000036734 -0.000168030 25 6 -0.000519621 -0.000015695 0.000259007 26 6 -0.000147626 0.000126705 -0.000332943 27 6 -0.000156161 -0.000181054 0.000363703 28 6 -0.000282814 0.000047856 -0.000296840 29 6 0.000196546 -0.000097910 0.000430230 30 6 0.000008495 -0.000017292 0.000083737 31 6 0.000611980 0.000189208 -0.000305169 32 1 -0.000224321 -0.000159606 0.000255736 33 1 -0.000000669 0.000012980 -0.000066044 34 1 0.000004601 -0.000030303 -0.000012074 35 1 -0.000043459 0.000082721 0.000145989 36 1 -0.000137200 0.000047054 -0.000026368 37 1 0.000020670 -0.000045961 0.000021144 38 1 0.000026912 0.000301414 -0.000089685 39 1 0.000137956 0.000055418 0.000057003 40 1 0.000017750 0.000017674 -0.000047774 41 1 -0.000002435 0.000000494 0.000079891 42 1 -0.000087751 0.000015751 0.000029475 43 1 -0.000040186 0.000000867 -0.000079814 44 1 -0.000034281 0.000026007 0.000049090 45 1 -0.000033753 -0.000047733 0.000081614 46 1 -0.000165399 -0.000047101 0.000041866 47 1 0.000073544 0.000046853 -0.000112089 48 1 0.000085996 0.000002060 0.000036234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718220 RMS 0.000189826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675728 RMS 0.000165645 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-04 DEPred=-1.18D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.5227D-01 3.7404D-01 Trust test= 8.85D-01 RLast= 1.25D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00229 0.00351 0.00477 0.00704 0.00730 Eigenvalues --- 0.00980 0.01153 0.01250 0.01426 0.01675 Eigenvalues --- 0.01691 0.01693 0.01707 0.01782 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02147 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02261 0.02272 0.02313 0.02357 0.02483 Eigenvalues --- 0.02514 0.02558 0.02612 0.03767 0.04715 Eigenvalues --- 0.04832 0.05129 0.05508 0.05591 0.05672 Eigenvalues --- 0.05843 0.06433 0.07306 0.09279 0.12746 Eigenvalues --- 0.14724 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16131 0.16976 Eigenvalues --- 0.17126 0.18524 0.18828 0.21882 0.22227 Eigenvalues --- 0.22536 0.23008 0.23302 0.23631 0.23912 Eigenvalues --- 0.24112 0.24174 0.24730 0.24882 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25038 Eigenvalues --- 0.25713 0.26301 0.27515 0.29113 0.29257 Eigenvalues --- 0.29365 0.31607 0.32333 0.33121 0.34337 Eigenvalues --- 0.34441 0.34448 0.34504 0.34748 0.34844 Eigenvalues --- 0.35322 0.35385 0.35402 0.35452 0.35486 Eigenvalues --- 0.35503 0.35600 0.35718 0.35830 0.35874 Eigenvalues --- 0.35943 0.39772 0.41021 0.41558 0.42294 Eigenvalues --- 0.42821 0.42906 0.44528 0.45345 0.45405 Eigenvalues --- 0.46450 0.46610 0.47180 0.47424 0.47538 Eigenvalues --- 0.47864 0.47989 0.48112 0.48956 0.51717 Eigenvalues --- 0.52758 0.53086 0.55052 0.56537 0.58808 Eigenvalues --- 0.61301 0.64603 1.25962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.23559311D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.16967 0.27945 0.29340 0.59682 Iteration 1 RMS(Cart)= 0.01416266 RMS(Int)= 0.00005531 Iteration 2 RMS(Cart)= 0.00011703 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30769 -0.00016 0.00417 -0.00433 -0.00016 3.30753 R2 3.23474 0.00017 0.00382 -0.00359 0.00023 3.23497 R3 2.55487 0.00015 0.00388 -0.00373 0.00015 2.55502 R4 2.53457 -0.00015 -0.00478 0.00463 -0.00014 2.53443 R5 2.65727 -0.00019 -0.00475 0.00441 -0.00035 2.65692 R6 1.84662 0.00029 -0.00047 0.00059 0.00013 1.84675 R7 2.55412 -0.00007 -0.00061 0.00032 -0.00029 2.55383 R8 2.73910 0.00048 -0.00233 0.00261 0.00028 2.73938 R9 2.53593 0.00011 0.00299 -0.00276 0.00023 2.53615 R10 2.45531 -0.00025 -0.00412 0.00391 -0.00022 2.45510 R11 2.60391 -0.00039 -0.00166 0.00123 -0.00043 2.60348 R12 2.50121 0.00019 0.00077 -0.00058 0.00018 2.50139 R13 2.50355 -0.00027 -0.00445 0.00400 -0.00045 2.50310 R14 2.55869 -0.00056 -0.00187 0.00142 -0.00044 2.55825 R15 2.19885 -0.00039 -0.00109 0.00096 -0.00014 2.19871 R16 2.95263 -0.00029 0.00228 -0.00304 -0.00076 2.95187 R17 2.92413 0.00027 0.00027 -0.00025 0.00002 2.92415 R18 2.90188 -0.00038 -0.00079 0.00037 -0.00041 2.90147 R19 2.89413 -0.00028 -0.00053 0.00019 -0.00034 2.89379 R20 2.84586 -0.00005 -0.00098 0.00077 -0.00021 2.84565 R21 2.06694 0.00038 0.00170 -0.00127 0.00043 2.06737 R22 2.06530 -0.00001 0.00026 -0.00022 0.00005 2.06534 R23 2.05908 -0.00000 0.00058 -0.00053 0.00006 2.05914 R24 2.63805 -0.00006 -0.00154 0.00150 -0.00005 2.63800 R25 2.64097 -0.00038 -0.00060 0.00025 -0.00035 2.64062 R26 2.06193 -0.00010 -0.00063 0.00057 -0.00006 2.06186 R27 2.06517 0.00013 0.00038 -0.00027 0.00010 2.06527 R28 2.06556 0.00006 0.00017 -0.00010 0.00007 2.06563 R29 2.61794 0.00006 -0.00071 0.00077 0.00007 2.61800 R30 2.62990 0.00007 -0.00090 0.00094 0.00005 2.62994 R31 2.04852 0.00007 0.00035 -0.00029 0.00006 2.04858 R32 2.59582 0.00009 -0.00051 0.00063 0.00012 2.59594 R33 2.77824 -0.00007 0.00019 -0.00030 -0.00011 2.77813 R34 2.62130 -0.00008 0.00077 -0.00087 -0.00010 2.62121 R35 2.04752 -0.00005 -0.00018 0.00011 -0.00007 2.04745 R36 2.62002 -0.00011 0.00039 -0.00051 -0.00011 2.61991 R37 2.04893 -0.00007 -0.00005 -0.00005 -0.00010 2.04883 R38 2.04288 0.00005 0.00051 -0.00048 0.00003 2.04290 R39 2.04243 -0.00009 -0.00030 0.00018 -0.00012 2.04230 R40 2.65304 -0.00024 -0.00211 0.00186 -0.00025 2.65279 R41 2.65255 -0.00051 -0.00115 0.00060 -0.00056 2.65200 R42 2.04374 -0.00001 -0.00014 0.00006 -0.00008 2.04366 R43 2.61723 0.00009 -0.00013 0.00025 0.00012 2.61735 R44 2.04981 0.00010 0.00103 -0.00093 0.00011 2.04992 R45 2.61853 0.00023 0.00004 0.00019 0.00023 2.61876 R46 2.04841 0.00011 0.00057 -0.00041 0.00016 2.04857 R47 2.65241 -0.00036 -0.00126 0.00088 -0.00039 2.65202 R48 2.04982 -0.00000 0.00034 -0.00035 -0.00001 2.04981 R49 2.65016 -0.00023 -0.00115 0.00092 -0.00023 2.64992 R50 2.05013 -0.00003 0.00035 -0.00040 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3.14001 D116 -0.00011 -0.00000 0.00033 -0.00034 -0.00001 -0.00013 D117 -0.00061 -0.00000 -0.00057 0.00051 -0.00006 -0.00067 D118 -3.14067 -0.00000 -0.00044 0.00046 0.00002 -3.14065 D119 3.13706 -0.00000 -0.00083 0.00075 -0.00008 3.13698 D120 -0.00301 -0.00000 -0.00070 0.00070 0.00000 -0.00301 D121 0.00187 0.00000 0.00027 -0.00027 0.00001 0.00188 D122 -3.14125 -0.00000 0.00014 -0.00021 -0.00008 -3.14132 D123 -3.14127 0.00000 0.00048 -0.00038 0.00010 -3.14117 D124 -0.00120 0.00000 0.00034 -0.00032 0.00002 -0.00119 Item Value Threshold Converged? Maximum Force 0.000676 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.109027 0.000006 NO RMS Displacement 0.014146 0.000004 NO Predicted change in Energy=-3.518244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753065 -1.707571 2.573311 2 9 0 -3.565889 -1.124452 1.741826 3 9 0 -7.014686 -1.108961 -1.419755 4 8 0 -0.871997 0.268555 -1.270864 5 7 0 -2.123775 2.043635 0.705565 6 7 0 1.549507 -1.018833 0.236819 7 7 0 -1.817474 2.738572 -0.412288 8 7 0 -3.492695 3.753123 0.705594 9 7 0 8.653604 0.957626 -1.659015 10 6 0 -1.558189 -0.215278 -0.143108 11 6 0 -0.887029 -1.564849 0.267073 12 6 0 -1.427153 0.809161 1.009183 13 6 0 -3.037339 -0.460864 -0.473604 14 6 0 -0.806004 -2.530412 -0.918712 15 6 0 0.478091 -1.381715 0.875770 16 6 0 -3.967522 -0.898900 0.470651 17 6 0 -3.521569 -0.254579 -1.768041 18 6 0 2.652555 -0.969783 1.060801 19 6 0 -5.304359 -1.123931 0.185120 20 6 0 -4.854837 -0.466497 -2.106173 21 6 0 -3.124386 2.658842 1.354766 22 6 0 2.405770 -1.311293 2.368299 23 6 0 -5.725174 -0.898400 -1.117204 24 6 0 3.948246 -0.565552 0.495967 25 6 0 -2.668202 3.751707 -0.368138 26 6 0 5.130949 -0.617930 1.250362 27 6 0 4.013967 -0.114023 -0.831160 28 6 0 6.341437 -0.226839 0.702546 29 6 0 5.219209 0.278675 -1.391154 30 6 0 6.392480 0.225357 -0.625012 31 6 0 7.638563 0.628747 -1.195035 32 1 0 -1.529053 -2.004237 1.036222 33 1 0 -0.368409 1.037703 1.155236 34 1 0 -1.840176 0.418819 1.938902 35 1 0 -0.152773 -2.126991 -1.693968 36 1 0 -1.797467 -2.699917 -1.346127 37 1 0 -0.404811 -3.492607 -0.589988 38 1 0 -1.058817 1.225746 -1.333422 39 1 0 -2.818950 0.075040 -2.524919 40 1 0 -5.988386 -1.462510 0.954123 41 1 0 -5.216735 -0.303138 -3.115046 42 1 0 -3.538163 2.286698 2.281579 43 1 0 3.088773 -1.345574 3.205159 44 1 0 -2.685019 4.511643 -1.137403 45 1 0 5.113143 -0.973907 2.274907 46 1 0 3.102107 -0.074494 -1.416076 47 1 0 7.249058 -0.272569 1.294776 48 1 0 5.258112 0.627775 -2.417568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436751 0.000000 3 F 8.754477 4.678679 0.000000 4 O 4.617747 4.274790 6.297012 0.000000 5 N 5.082935 3.631845 6.194906 2.936687 0.000000 6 N 2.562787 5.333243 8.723403 3.129562 4.805355 7 N 5.940510 4.756061 6.544426 2.780659 1.351427 8 N 7.164777 4.986970 6.368783 4.787135 2.190044 9 N 9.350635 12.853668 15.805801 9.558376 11.087045 10 C 3.866234 2.900074 5.674668 1.405984 2.478472 11 C 2.833551 3.089521 6.371923 2.393084 3.839658 12 C 3.678830 2.974864 6.387445 2.408125 1.449618 13 C 5.020471 2.372307 4.139387 2.419997 2.915056 14 C 3.911775 4.083154 6.388999 2.821805 5.029582 15 C 1.750269 4.143671 7.841271 3.025585 4.304846 16 C 5.230589 1.352060 3.592071 3.738731 3.480388 17 C 6.263467 3.616325 3.612912 2.746105 3.654360 18 C 2.537731 6.257537 9.981387 4.403704 5.658640 19 C 6.537314 2.333583 2.345436 4.868752 4.518899 20 C 7.408536 4.111130 2.355606 4.135343 4.654603 21 C 5.965319 3.828583 6.085124 4.204838 1.342074 22 C 1.711871 6.007337 10.155555 5.146182 5.876820 23 C 7.499483 3.589939 1.341161 4.993870 4.994811 24 C 3.978536 7.637196 11.142314 5.201169 6.612203 25 C 7.082437 5.388387 6.604841 4.021644 2.089678 26 C 4.701423 8.725428 12.445365 6.570982 7.746726 27 C 4.976274 8.068175 11.089073 4.920604 6.684975 28 C 6.076366 10.002046 13.552429 7.494891 8.764409 29 C 6.293536 9.431981 12.312373 6.092401 7.837775 30 C 6.765241 10.324390 13.496820 7.293258 8.809266 31 C 8.189561 11.714889 14.757637 8.518516 10.045767 32 H 2.767439 2.328218 6.076637 3.304536 4.104667 33 H 3.287122 3.904214 7.443907 2.594447 2.072538 34 H 3.413050 2.323491 6.355332 3.355973 2.059508 35 H 4.382480 4.945617 6.942437 2.536718 5.199685 36 H 4.780373 3.891640 5.454901 3.110304 5.178533 37 H 3.812282 4.586713 7.075362 3.850740 5.939972 38 H 5.210549 4.611506 6.397710 0.977256 2.441423 39 H 6.475256 4.494642 4.497494 2.323947 3.846383 40 H 6.937506 2.569679 2.610285 5.841627 5.223988 41 H 8.364709 5.195099 2.599229 4.754429 5.447092 42 H 5.869747 3.453700 6.108730 4.878647 2.131524 43 H 2.446591 6.817241 11.114212 6.190953 6.701147 44 H 8.016760 6.389950 7.100488 4.616130 3.130909 45 H 4.431432 8.696692 12.678841 7.066690 7.996335 46 H 4.909191 7.452310 10.169545 3.991524 6.024755 47 H 6.774349 10.857653 14.543817 8.533865 9.672743 48 H 7.117455 9.911299 12.435170 6.246775 8.139464 6 7 8 9 10 6 N 0.000000 7 N 5.086846 0.000000 8 N 6.958098 2.255069 0.000000 9 N 7.613723 10.694371 12.686164 0.000000 10 C 3.232309 2.977401 4.495644 10.390111 0.000000 11 C 2.497150 4.454963 5.938234 10.054669 1.562065 12 C 3.577515 2.428077 3.609092 10.428949 1.547391 13 C 4.674953 3.424649 4.399494 11.836193 1.535390 14 C 3.027962 5.389038 7.024207 10.109334 2.554836 15 C 1.299182 4.889323 6.493279 8.873369 2.558344 16 C 5.523284 4.316653 4.682092 12.933483 2.578551 17 C 5.506302 3.701482 4.709712 12.235856 2.548885 18 C 1.377704 5.991916 7.758616 6.864758 4.443989 19 C 6.854866 5.237766 5.228640 14.232303 3.868743 20 C 6.841806 4.729407 5.250396 13.590660 3.845078 21 C 6.051477 2.199285 1.324586 12.275914 3.599606 22 C 2.315584 6.478338 7.950145 7.771916 4.818858 23 C 7.400599 5.384663 5.472040 14.508193 4.333507 24 C 2.454907 6.707137 8.605957 5.394851 5.554452 25 C 6.396335 1.323681 1.353769 11.732713 4.125499 26 C 3.743624 7.893738 9.683498 4.832800 6.844593 27 C 2.834224 6.505264 8.582914 4.833219 5.615389 28 C 4.879216 8.752391 10.608970 3.510847 7.944769 29 C 4.219068 7.518256 9.610692 3.511096 6.909032 30 C 5.073968 8.588647 10.579808 2.591922 7.977439 31 C 6.468488 9.720119 11.716614 1.163506 9.295116 32 H 3.329804 4.967455 6.091995 10.941821 2.142905 33 H 2.958249 2.729446 4.163754 9.451092 2.161305 34 H 4.056339 3.303008 3.920389 11.106519 2.194621 35 H 2.802447 5.299777 7.175564 9.331043 2.834609 36 H 4.066202 5.518118 6.980336 11.077022 2.770910 37 H 3.259221 6.391776 7.982116 10.149004 3.502980 38 H 3.782479 1.926835 4.058200 9.721575 1.934624 39 H 5.282724 3.544089 4.941502 11.538988 2.710503 40 H 7.584933 6.075581 5.787320 15.068956 4.731400 41 H 7.584804 5.302064 5.832911 14.003423 4.714350 42 H 6.402497 3.228294 2.153184 12.881534 4.007404 43 H 3.359634 7.337400 8.692541 7.741593 5.838040 44 H 7.099709 2.102904 2.150426 11.894011 4.960056 45 H 4.105523 8.308849 9.943239 5.633953 7.136455 46 H 2.456503 5.755277 7.914768 5.651850 4.833076 47 H 5.844747 9.704795 11.486452 3.494426 8.924034 48 H 4.848798 7.651179 9.802988 3.494792 7.235044 11 12 13 14 15 11 C 0.000000 12 C 2.545267 0.000000 13 C 2.528086 2.530676 0.000000 14 C 1.531327 3.905810 3.075712 0.000000 15 C 1.505855 2.906491 3.876470 2.487683 0.000000 16 C 3.158222 3.108209 1.395971 3.819339 4.490067 17 C 3.577611 3.637457 1.397355 3.643497 4.925185 18 C 3.675971 4.450991 5.915090 4.279680 2.220860 19 C 4.440037 4.410062 2.452133 4.840643 5.829251 20 C 4.752071 4.804348 2.443075 4.697111 6.178165 21 C 4.901878 2.534037 3.617054 6.121433 5.434462 22 C 3.914329 4.586374 6.198958 4.754596 2.438966 23 C 5.076222 5.090214 2.798235 5.186627 6.533455 24 C 4.942759 5.572086 7.053327 5.335249 3.585017 25 C 5.642858 3.477901 4.230029 6.575404 6.148048 26 C 6.170865 6.715911 8.349710 6.603778 4.729987 27 C 5.227884 5.817639 7.068880 5.392469 4.125903 28 C 7.364145 7.843361 9.455132 7.682502 5.978509 29 C 6.590481 7.086406 8.340227 6.664635 5.511265 30 C 7.549299 8.009874 9.455967 7.713540 6.309915 31 C 8.923864 9.331578 10.755585 9.020386 7.720269 32 H 1.094005 2.815373 2.633723 2.149750 2.107583 33 H 2.798407 1.092933 3.467277 4.150204 2.578420 34 H 2.763773 1.089648 2.833236 4.234788 3.121945 35 H 2.168137 4.189518 3.547673 1.091092 2.748996 36 H 2.172486 4.242434 2.704059 1.092893 3.442767 37 H 2.164103 4.701887 4.016866 1.093086 2.717319 38 H 3.221571 2.407698 2.738337 3.787429 3.747194 39 H 3.770514 3.868580 2.131380 3.663363 4.955532 40 H 5.148432 5.095917 3.427883 5.612932 6.467456 41 H 5.637110 5.710289 3.428099 5.407327 7.037114 42 H 5.091283 2.873756 3.923131 6.396178 5.618171 43 H 4.948477 5.464319 7.200365 5.794776 3.499003 44 H 6.490692 4.460766 5.028975 7.291712 6.984970 45 H 6.354736 6.896148 8.616721 6.903492 4.858766 46 H 4.579013 5.213149 6.223370 4.642438 3.721135 47 H 8.301932 8.748048 10.438993 8.653404 6.873992 48 H 7.055328 7.514538 8.589449 6.999587 6.142697 16 17 18 19 20 16 C 0.000000 17 C 2.371870 0.000000 18 C 6.646707 6.828886 0.000000 19 C 1.385388 2.783693 8.006438 0.000000 20 C 2.759407 1.391706 8.163575 2.425761 0.000000 21 C 3.761657 4.289254 6.828351 4.519925 4.973962 22 C 6.662581 7.304746 1.373711 8.015452 8.570356 23 C 2.368676 2.386204 8.656509 1.387083 1.386394 24 C 7.922824 7.811567 1.470121 9.274648 9.180153 25 C 4.901015 4.328776 7.255674 5.570212 5.059188 26 C 9.136141 9.171088 2.510413 10.501735 10.535900 27 C 8.124956 7.594854 2.482999 9.427828 8.966916 28 C 10.333444 10.167766 3.779968 11.691752 11.545687 29 C 9.447170 8.765136 3.762771 10.733006 10.126842 30 C 10.478267 9.991258 4.272864 11.802243 11.365502 31 C 11.824104 11.209691 5.701261 13.133771 12.574370 32 H 2.736379 3.859445 4.307731 3.968910 4.827021 33 H 4.143996 4.489762 3.628380 5.475161 5.746951 34 H 2.901335 4.125770 4.783713 4.178084 5.121972 35 H 4.554787 3.854893 4.098506 5.574579 5.003654 36 H 3.354621 3.021625 5.346902 4.138447 3.861780 37 H 4.532679 4.646162 4.293859 5.496999 5.590966 38 H 4.028569 2.906098 4.932234 5.084445 4.227363 39 H 3.352793 1.084061 6.624682 3.867700 2.147894 40 H 2.152973 3.867100 8.655635 1.083464 3.412095 41 H 3.843526 2.165726 8.933524 3.401834 1.084196 42 H 3.689423 4.780982 7.100701 4.375726 5.344725 43 H 7.580788 8.343837 2.220310 8.922691 9.596039 44 H 5.788319 4.880000 7.960392 6.353716 5.516204 45 H 9.258479 9.561439 2.743823 10.626103 10.900090 46 H 7.363358 6.635465 2.671809 8.621706 7.996427 47 H 11.264241 11.197660 4.654964 12.631089 12.574113 48 H 9.786974 8.847782 4.630353 11.018541 10.176744 21 22 23 24 25 21 C 0.000000 22 C 6.882721 0.000000 23 C 5.052594 8.856155 0.000000 24 C 7.820254 2.537910 9.812653 0.000000 25 C 2.090660 7.672501 5.615129 7.947502 0.000000 26 C 8.882494 3.026076 11.114830 1.403796 9.085155 27 C 7.963864 3.775751 9.774863 1.403376 7.733670 28 C 9.917376 4.409109 12.221522 2.425853 9.907007 29 C 9.100596 4.957512 11.010907 2.426786 8.678696 30 C 10.020584 5.216806 12.179599 2.802929 9.726104 31 C 11.245615 6.621422 13.450938 4.231345 10.801206 32 H 4.938710 4.211584 4.844332 5.688804 6.033306 33 H 3.203640 3.832151 6.132489 4.651728 3.869824 34 H 2.647284 4.604969 5.115473 6.046229 4.137174 35 H 6.405424 4.869654 5.735307 4.904311 6.530260 36 H 6.145880 5.778620 4.327211 6.400159 6.583168 37 H 7.001320 4.626982 5.942570 5.356869 7.592908 38 H 3.680583 5.669451 5.131632 5.623707 3.146804 39 H 4.671325 7.291310 3.372742 7.438484 4.265245 40 H 5.034734 8.513790 2.162845 9.987547 6.321397 41 H 5.755907 9.443836 2.145745 9.854195 5.521077 42 H 1.081058 6.948626 5.145833 8.207927 3.150252 43 H 7.619885 1.080741 9.826925 2.947346 8.479003 44 H 3.136371 8.491918 6.205765 8.511522 1.081459 45 H 9.049884 2.729912 11.356991 2.165264 9.479792 46 H 7.342881 4.041789 8.870684 2.147789 7.002461 47 H 10.779847 5.068415 13.211359 3.408709 10.831073 48 H 9.413926 5.899183 11.164799 3.410054 8.762738 26 27 28 29 30 26 C 0.000000 27 C 2.415431 0.000000 28 C 1.385040 2.789641 0.000000 29 C 2.790932 1.385789 2.428687 0.000000 30 C 2.412390 2.411431 1.403388 1.402278 0.000000 31 C 3.717835 3.717770 2.452627 2.452405 1.428416 32 H 6.806125 6.146958 8.075586 7.526146 8.395325 33 H 5.743963 4.947470 6.842954 6.187220 7.038381 34 H 7.081351 6.498320 8.299653 7.806653 8.624831 35 H 6.234106 4.707250 7.178344 5.893820 7.036800 36 H 7.686311 6.381599 8.749568 7.622846 8.726539 37 H 6.503483 5.567638 7.605770 6.818653 7.747751 38 H 6.956169 5.270710 7.811461 6.349321 7.551453 39 H 8.828015 7.042252 9.717013 8.120276 9.406523 40 H 11.155299 10.249523 12.394140 11.581979 12.594777 41 H 11.235233 9.510929 12.172558 10.593358 11.885010 42 H 9.200749 8.513946 10.315896 9.706322 10.550596 43 H 2.919106 4.320251 4.253758 5.320060 5.296462 44 H 9.649006 8.146594 10.359321 8.969907 10.051656 45 H 1.084771 3.405178 2.130524 3.875592 3.388874 46 H 3.394322 1.084057 3.873633 2.146502 3.397389 47 H 2.146539 3.874345 1.084713 3.411507 2.160380 48 H 3.875780 2.148220 3.411609 1.084855 2.159164 31 32 33 34 35 31 C 0.000000 32 H 9.795729 0.000000 33 H 8.354796 3.258015 0.000000 34 H 9.985597 2.604387 1.778553 0.000000 35 H 8.279369 3.059927 4.263772 4.746180 0.000000 36 H 10.007073 2.496318 4.718987 4.529874 1.776022 37 H 9.058008 2.474616 4.854982 4.873891 1.774036 38 H 8.718944 4.033500 2.589487 3.459734 3.491669 39 H 10.556267 4.320758 4.524977 4.582781 3.556390 40 H 13.952992 4.492868 6.154320 4.660132 6.442693 41 H 13.031253 5.807389 6.598442 6.120847 5.566831 42 H 11.821796 4.898934 3.588311 2.547461 6.837140 43 H 6.630252 5.144166 4.672719 5.386189 5.926186 44 H 11.029804 6.965457 4.763521 5.189280 7.126955 45 H 4.581129 6.834815 5.945389 7.099383 6.694136 46 H 4.595960 5.584382 4.460169 5.993780 3.858007 47 H 2.676423 8.951020 7.730594 9.138222 8.195034 48 H 2.676031 8.057404 6.677627 8.331158 6.114737 36 37 38 39 40 36 H 0.000000 37 H 1.771891 0.000000 38 H 3.994571 4.821128 0.000000 39 H 3.183295 4.722302 2.416994 0.000000 40 H 4.938232 6.138558 6.063022 4.951073 0.000000 41 H 4.534867 6.301052 4.774930 2.498128 4.300899 42 H 6.407543 7.173853 4.510101 5.339581 4.671433 43 H 6.813501 5.587308 6.664301 8.351834 9.352842 44 H 7.268970 8.340686 3.671523 4.650439 7.139834 45 H 7.990465 6.708151 7.480080 9.330419 11.190494 46 H 5.559098 4.966326 4.360131 6.025844 9.496394 47 H 9.731701 8.514851 8.841558 10.773842 13.295184 48 H 7.874180 7.237837 6.437121 8.096663 11.925658 41 42 43 44 45 41 H 0.000000 42 H 6.216785 0.000000 43 H 10.488714 7.613323 0.000000 44 H 5.788158 4.167455 9.300619 0.000000 45 H 11.670814 9.245360 2.258668 10.126522 0.000000 46 H 8.493639 7.958710 4.792874 7.389258 4.298438 47 H 13.222839 11.130488 4.702007 11.291150 2.452481 48 H 10.539236 10.109820 6.341545 8.934013 4.960415 46 47 48 46 H 0.000000 47 H 4.958342 0.000000 48 H 2.478815 4.307666 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748890 0.0624300 0.0594397 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0326077441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000596 -0.001244 -0.000301 Rot= 1.000000 -0.000008 0.000080 -0.000003 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3140 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1452 729. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20942836 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000152168 0.000032970 -0.000130983 2 9 0.000136117 0.000079957 0.000049179 3 9 0.000080318 0.000020990 0.000045442 4 8 0.000086384 0.000429902 0.000030521 5 7 -0.000106385 -0.000165144 -0.000062916 6 7 0.000025487 -0.000073921 0.000181441 7 7 0.000004163 0.000010569 0.000198277 8 7 0.000251466 -0.000302307 -0.000153090 9 7 -0.000212208 -0.000065293 0.000087889 10 6 0.000032958 -0.000138204 0.000166281 11 6 0.000024972 0.000018661 -0.000185467 12 6 -0.000195190 0.000095807 -0.000085205 13 6 0.000044156 -0.000001755 -0.000219697 14 6 -0.000013762 0.000060822 -0.000025677 15 6 0.000149036 -0.000091949 0.000073298 16 6 0.000021352 -0.000036729 0.000045440 17 6 0.000103430 -0.000010911 0.000124528 18 6 -0.000099534 0.000140933 -0.000092435 19 6 0.000009517 0.000027264 -0.000067073 20 6 -0.000063030 -0.000051602 0.000072658 21 6 0.000196005 0.000191064 0.000124155 22 6 0.000107232 -0.000053688 0.000038038 23 6 -0.000087435 0.000000289 -0.000105211 24 6 0.000090568 -0.000001992 -0.000058927 25 6 -0.000110406 0.000219417 -0.000185026 26 6 -0.000050551 0.000084489 -0.000186402 27 6 -0.000067438 -0.000071705 0.000113430 28 6 -0.000191824 -0.000001646 -0.000116754 29 6 0.000085539 -0.000062138 0.000249552 30 6 -0.000005801 0.000000188 -0.000011051 31 6 0.000359944 0.000115269 -0.000136542 32 1 0.000012818 -0.000083025 0.000058602 33 1 0.000010994 -0.000065525 0.000003375 34 1 -0.000122506 -0.000109563 0.000105832 35 1 -0.000036668 0.000037982 0.000094469 36 1 -0.000096420 0.000031490 -0.000027627 37 1 -0.000000837 -0.000025754 0.000010093 38 1 -0.000203390 -0.000162175 -0.000078590 39 1 0.000051257 -0.000008975 0.000018787 40 1 0.000009963 0.000000626 -0.000022398 41 1 -0.000002658 0.000000679 0.000036439 42 1 -0.000061430 -0.000031959 0.000036772 43 1 0.000004098 -0.000010147 -0.000044641 44 1 -0.000009358 0.000046067 -0.000006019 45 1 -0.000020840 -0.000026041 0.000059617 46 1 -0.000073868 -0.000022582 0.000026834 47 1 0.000044787 0.000021568 -0.000050913 48 1 0.000041148 0.000007728 0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429902 RMS 0.000108945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293027 RMS 0.000087266 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= -1.57D-05 DEPred=-3.52D-05 R= 4.47D-01 Trust test= 4.47D-01 RLast= 6.27D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00298 0.00363 0.00678 0.00712 0.00916 Eigenvalues --- 0.00931 0.01150 0.01240 0.01485 0.01671 Eigenvalues --- 0.01691 0.01694 0.01709 0.01784 0.01819 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02170 0.02171 0.02172 0.02180 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02335 0.02388 0.02487 Eigenvalues --- 0.02531 0.02558 0.02927 0.03756 0.04792 Eigenvalues --- 0.04833 0.05127 0.05514 0.05587 0.05667 Eigenvalues --- 0.05833 0.06600 0.07418 0.09268 0.12796 Eigenvalues --- 0.14319 0.15863 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16104 0.16835 Eigenvalues --- 0.17083 0.18383 0.18968 0.21834 0.22234 Eigenvalues --- 0.22537 0.22993 0.23275 0.23475 0.23636 Eigenvalues --- 0.24033 0.24152 0.24631 0.24825 0.24913 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25117 Eigenvalues --- 0.26149 0.27425 0.27915 0.29150 0.29320 Eigenvalues --- 0.29810 0.31656 0.32496 0.33084 0.34260 Eigenvalues --- 0.34437 0.34444 0.34533 0.34796 0.34971 Eigenvalues --- 0.35321 0.35386 0.35402 0.35438 0.35485 Eigenvalues --- 0.35497 0.35597 0.35719 0.35830 0.35929 Eigenvalues --- 0.35960 0.39723 0.40863 0.41544 0.42288 Eigenvalues --- 0.42713 0.42897 0.44419 0.44737 0.45402 Eigenvalues --- 0.46382 0.46604 0.47101 0.47379 0.47529 Eigenvalues --- 0.47837 0.47996 0.48077 0.48789 0.51844 Eigenvalues --- 0.52796 0.52862 0.54903 0.56258 0.58986 Eigenvalues --- 0.61175 0.64648 1.25807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.07927967D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45716 0.35658 0.09778 0.07057 0.01792 Iteration 1 RMS(Cart)= 0.01100070 RMS(Int)= 0.00002469 Iteration 2 RMS(Cart)= 0.00005650 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 3.30753 -0.00013 0.00041 -0.00086 -0.00045 3.30708 R2 3.23497 0.00014 0.00011 0.00031 0.00043 3.23539 R3 2.55502 0.00007 0.00015 0.00001 0.00017 2.55519 R4 2.53443 -0.00009 -0.00023 0.00007 -0.00016 2.53427 R5 2.65692 0.00008 0.00002 -0.00016 -0.00014 2.65679 R6 1.84675 -0.00012 -0.00009 0.00012 0.00003 1.84678 R7 2.55383 0.00007 0.00035 -0.00048 -0.00013 2.55369 R8 2.73938 -0.00008 -0.00029 0.00053 0.00024 2.73962 R9 2.53615 -0.00012 -0.00004 0.00006 0.00003 2.53618 R10 2.45510 -0.00013 -0.00012 -0.00015 -0.00027 2.45483 R11 2.60348 -0.00016 0.00028 -0.00083 -0.00056 2.60293 R12 2.50139 -0.00001 -0.00012 0.00028 0.00016 2.50155 R13 2.50310 -0.00002 0.00017 -0.00052 -0.00035 2.50276 R14 2.55825 -0.00012 0.00022 -0.00075 -0.00053 2.55773 R15 2.19871 -0.00024 0.00003 -0.00026 -0.00022 2.19849 R16 2.95187 -0.00001 0.00097 -0.00163 -0.00066 2.95122 R17 2.92415 -0.00013 0.00022 -0.00040 -0.00018 2.92397 R18 2.90147 -0.00029 0.00019 -0.00112 -0.00092 2.90054 R19 2.89379 -0.00012 0.00021 -0.00074 -0.00054 2.89325 R20 2.84565 0.00003 0.00018 -0.00028 -0.00010 2.84555 R21 2.06737 0.00007 -0.00019 0.00061 0.00042 2.06779 R22 2.06534 -0.00000 -0.00005 0.00008 0.00003 2.06537 R23 2.05914 0.00017 -0.00004 0.00042 0.00038 2.05951 R24 2.63800 -0.00013 -0.00009 -0.00010 -0.00019 2.63782 R25 2.64062 -0.00021 0.00024 -0.00082 -0.00058 2.64004 R26 2.06186 -0.00008 -0.00003 -0.00015 -0.00018 2.06168 R27 2.06527 0.00009 -0.00002 0.00027 0.00025 2.06552 R28 2.06563 0.00003 -0.00005 0.00016 0.00011 2.06574 R29 2.61800 0.00000 -0.00011 0.00018 0.00006 2.61807 R30 2.62994 0.00006 -0.00010 0.00023 0.00013 2.63007 R31 2.04858 0.00002 -0.00001 0.00009 0.00007 2.04865 R32 2.59594 0.00001 -0.00016 0.00029 0.00013 2.59607 R33 2.77813 -0.00001 0.00013 -0.00023 -0.00011 2.77802 R34 2.62121 -0.00000 0.00016 -0.00025 -0.00009 2.62112 R35 2.04745 -0.00002 0.00005 -0.00015 -0.00010 2.04735 R36 2.61991 -0.00005 0.00013 -0.00030 -0.00016 2.61974 R37 2.04883 -0.00003 0.00008 -0.00023 -0.00014 2.04869 R38 2.04290 0.00006 0.00004 0.00008 0.00012 2.04302 R39 2.04230 -0.00003 0.00009 -0.00024 -0.00015 2.04215 R40 2.65279 -0.00013 0.00005 -0.00043 -0.00037 2.65242 R41 2.65200 -0.00021 0.00042 -0.00117 -0.00075 2.65125 R42 2.04366 0.00004 0.00009 -0.00009 0.00000 2.04366 R43 2.61735 0.00001 -0.00013 0.00023 0.00011 2.61745 R44 2.04992 0.00007 -0.00000 0.00020 0.00020 2.05011 R45 2.61876 0.00009 -0.00020 0.00052 0.00031 2.61908 R46 2.04857 0.00005 -0.00011 0.00032 0.00021 2.04878 R47 2.65202 -0.00014 0.00026 -0.00077 -0.00052 2.65150 R48 2.04981 0.00001 0.00004 -0.00003 0.00001 2.04982 R49 2.64992 -0.00012 0.00012 -0.00047 -0.00035 2.64957 R50 2.05008 0.00000 0.00008 -0.00013 -0.00005 2.05003 R51 2.69932 0.00016 -0.00018 0.00070 0.00053 2.69984 A1 1.56322 -0.00002 0.00014 -0.00036 -0.00022 1.56300 A2 1.87036 -0.00011 0.00044 -0.00061 -0.00017 1.87019 A3 2.09698 -0.00022 -0.00026 0.00051 0.00025 2.09722 A4 1.91069 -0.00004 0.00005 -0.00061 -0.00056 1.91013 A5 2.27489 0.00027 0.00021 0.00019 0.00040 2.27528 A6 1.95636 0.00011 0.00027 -0.00011 0.00016 1.95652 A7 1.79295 0.00016 0.00076 -0.00055 0.00021 1.79316 A8 1.79108 0.00027 0.00125 -0.00140 -0.00015 1.79093 A9 1.87365 0.00010 0.00086 -0.00101 -0.00015 1.87350 A10 1.90514 -0.00013 0.00020 -0.00020 -0.00000 1.90514 A11 1.93110 0.00001 -0.00042 0.00049 0.00006 1.93117 A12 1.91777 0.00017 -0.00002 0.00127 0.00125 1.91902 A13 1.90949 -0.00017 -0.00032 -0.00083 -0.00116 1.90833 A14 1.92598 0.00001 -0.00026 0.00027 0.00001 1.92599 A15 1.94353 -0.00022 0.00005 -0.00143 -0.00138 1.94215 A16 1.97206 0.00008 0.00045 -0.00026 0.00020 1.97225 A17 1.85403 0.00008 -0.00026 0.00094 0.00068 1.85471 A18 1.91955 0.00011 0.00011 0.00015 0.00026 1.91981 A19 1.89887 0.00000 -0.00023 0.00025 0.00002 1.89889 A20 1.87199 -0.00006 -0.00019 0.00048 0.00030 1.87229 A21 1.94671 -0.00013 -0.00010 0.00060 0.00050 1.94721 A22 1.89171 -0.00004 -0.00051 0.00045 -0.00006 1.89166 A23 1.87718 0.00018 0.00050 -0.00014 0.00036 1.87754 A24 1.89651 -0.00002 -0.00010 -0.00069 -0.00079 1.89572 A25 1.94562 0.00001 0.00010 -0.00027 -0.00017 1.94545 A26 1.90506 0.00001 0.00009 0.00008 0.00017 1.90523 A27 2.14900 -0.00029 0.00003 -0.00068 -0.00064 2.14836 A28 2.10555 0.00016 0.00002 0.00022 0.00024 2.10579 A29 2.02864 0.00013 -0.00006 0.00045 0.00039 2.02903 A30 1.92703 -0.00011 -0.00008 -0.00079 -0.00087 1.92615 A31 1.93118 -0.00004 0.00003 -0.00029 -0.00025 1.93092 A32 1.91940 0.00003 -0.00003 0.00035 0.00032 1.91972 A33 1.89927 0.00006 0.00005 0.00010 0.00015 1.89942 A34 1.89590 0.00005 0.00009 0.00021 0.00030 1.89620 A35 1.89025 0.00002 -0.00006 0.00044 0.00038 1.89064 A36 1.98170 0.00000 -0.00033 0.00056 0.00023 1.98193 A37 2.10810 0.00007 0.00023 -0.00009 0.00015 2.10825 A38 2.19294 -0.00007 0.00007 -0.00036 -0.00030 2.19265 A39 2.08330 -0.00015 -0.00006 -0.00027 -0.00034 2.08296 A40 2.04128 0.00020 -0.00004 0.00063 0.00059 2.04187 A41 2.15861 -0.00005 0.00011 -0.00036 -0.00025 2.15836 A42 2.13480 -0.00007 0.00000 -0.00025 -0.00025 2.13454 A43 2.05675 -0.00002 -0.00020 -0.00007 -0.00026 2.05649 A44 2.09161 0.00009 0.00020 0.00032 0.00051 2.09213 A45 2.00047 -0.00004 -0.00003 -0.00010 -0.00013 2.00033 A46 2.07790 -0.00010 0.00029 -0.00095 -0.00066 2.07723 A47 2.20481 0.00013 -0.00025 0.00105 0.00080 2.20561 A48 2.04862 -0.00000 -0.00000 0.00008 0.00008 2.04870 A49 2.11027 0.00001 0.00005 -0.00001 0.00004 2.11031 A50 2.12430 -0.00001 -0.00004 -0.00007 -0.00011 2.12418 A51 2.06637 0.00002 0.00002 0.00014 0.00016 2.06652 A52 2.12107 0.00000 0.00010 -0.00009 0.00002 2.12108 A53 2.09575 -0.00002 -0.00012 -0.00005 -0.00017 2.09558 A54 1.92723 -0.00011 -0.00080 0.00131 0.00050 1.92774 A55 2.14394 0.00008 0.00013 -0.00008 0.00006 2.14400 A56 2.21196 0.00004 0.00067 -0.00121 -0.00054 2.21142 A57 1.92301 -0.00006 -0.00004 0.00001 -0.00003 1.92297 A58 2.10605 0.00005 0.00019 -0.00008 0.00011 2.10616 A59 2.25411 0.00000 -0.00014 0.00006 -0.00008 2.25403 A60 2.06914 -0.00002 0.00008 -0.00015 -0.00008 2.06907 A61 2.08470 0.00004 -0.00001 0.00021 0.00020 2.08491 A62 2.12934 -0.00003 -0.00007 -0.00006 -0.00013 2.12921 A63 2.12446 0.00014 -0.00041 0.00130 0.00088 2.12534 A64 2.08642 -0.00010 0.00022 -0.00083 -0.00061 2.08581 A65 2.07230 -0.00004 0.00020 -0.00047 -0.00027 2.07203 A66 2.00279 -0.00026 -0.00126 0.00126 0.00000 2.00279 A67 2.12246 0.00015 0.00053 -0.00031 0.00022 2.12268 A68 2.15793 0.00011 0.00073 -0.00095 -0.00023 2.15770 A69 2.10975 0.00003 -0.00012 0.00030 0.00018 2.10993 A70 2.10131 -0.00004 0.00003 -0.00028 -0.00024 2.10107 A71 2.07210 0.00001 0.00009 -0.00003 0.00006 2.07216 A72 2.11069 -0.00003 -0.00006 -0.00009 -0.00015 2.11054 A73 2.07440 -0.00005 0.00005 -0.00056 -0.00051 2.07389 A74 2.09809 0.00008 0.00001 0.00065 0.00066 2.09875 A75 2.09085 0.00008 -0.00011 0.00054 0.00043 2.09127 A76 2.09837 0.00003 -0.00007 0.00047 0.00039 2.09876 A77 2.09397 -0.00011 0.00019 -0.00101 -0.00082 2.09315 A78 2.08993 0.00012 -0.00019 0.00091 0.00071 2.09064 A79 2.09984 -0.00002 0.00003 -0.00001 0.00002 2.09986 A80 2.09342 -0.00010 0.00016 -0.00089 -0.00073 2.09269 A81 2.09284 -0.00016 0.00029 -0.00120 -0.00090 2.09194 A82 2.09465 0.00006 -0.00017 0.00054 0.00037 2.09502 A83 2.09569 0.00010 -0.00012 0.00065 0.00053 2.09622 A84 3.14138 0.00002 0.00030 -0.00058 -0.00028 3.14110 A85 3.14119 0.00000 0.00009 -0.00022 -0.00013 3.14106 D1 0.00683 -0.00000 0.00004 -0.00062 -0.00058 0.00625 D2 3.11808 0.00003 -0.00091 0.00317 0.00226 3.12034 D3 -0.00486 0.00002 0.00024 0.00059 0.00083 -0.00403 D4 3.13084 0.00001 0.00024 0.00008 0.00031 3.13116 D5 -2.79310 -0.00025 -0.00035 -0.00431 -0.00465 -2.79775 D6 -0.71514 -0.00006 0.00023 -0.00348 -0.00325 -0.71839 D7 1.40754 -0.00012 -0.00024 -0.00296 -0.00320 1.40434 D8 3.10810 -0.00001 -0.00017 -0.00053 -0.00070 3.10740 D9 0.00087 -0.00007 -0.00030 -0.00274 -0.00303 -0.00216 D10 -0.99093 0.00005 -0.00226 0.00426 0.00200 -0.98893 D11 1.09622 -0.00008 -0.00277 0.00405 0.00129 1.09751 D12 -3.12941 0.00001 -0.00266 0.00431 0.00165 -3.12775 D13 2.10816 0.00011 -0.00211 0.00696 0.00486 2.11302 D14 -2.08788 -0.00002 -0.00261 0.00676 0.00415 -2.08373 D15 -0.03032 0.00006 -0.00251 0.00702 0.00452 -0.02580 D16 -0.00622 0.00008 0.00036 0.00277 0.00313 -0.00309 D17 -3.13797 0.00000 0.00031 0.00019 0.00050 -3.13747 D18 -3.10883 0.00003 0.00023 0.00027 0.00050 -3.10833 D19 0.04261 -0.00004 0.00018 -0.00231 -0.00213 0.04047 D20 -0.00673 -0.00001 -0.00030 0.00045 0.00015 -0.00658 D21 -3.11624 -0.00005 0.00070 -0.00356 -0.00286 -3.11910 D22 0.00290 0.00003 0.00050 0.00002 0.00052 0.00342 D23 -3.13346 0.00001 0.00009 -0.00012 -0.00003 -3.13349 D24 0.00478 0.00003 0.00014 0.00191 0.00205 0.00683 D25 -3.14118 0.00001 0.00017 0.00031 0.00049 -3.14069 D26 0.00847 -0.00005 -0.00024 -0.00149 -0.00173 0.00674 D27 3.13974 0.00003 -0.00020 0.00123 0.00103 3.14077 D28 -0.00838 0.00001 0.00006 -0.00031 -0.00026 -0.00863 D29 3.13769 0.00003 0.00003 0.00131 0.00134 3.13903 D30 -0.91997 -0.00006 -0.00505 -0.00162 -0.00667 -0.92664 D31 1.25062 -0.00002 -0.00451 -0.00274 -0.00725 1.24337 D32 -2.98476 0.00001 -0.00465 -0.00170 -0.00635 -2.99111 D33 -2.98980 -0.00006 -0.00577 -0.00149 -0.00727 -2.99706 D34 -0.81920 -0.00002 -0.00524 -0.00261 -0.00785 -0.82705 D35 1.22860 0.00000 -0.00538 -0.00157 -0.00695 1.22165 D36 1.17637 -0.00008 -0.00523 -0.00210 -0.00733 1.16904 D37 -2.93622 -0.00003 -0.00470 -0.00321 -0.00791 -2.94413 D38 -0.88841 -0.00001 -0.00484 -0.00218 -0.00701 -0.89542 D39 1.16483 -0.00028 -0.00931 0.00024 -0.00907 1.15576 D40 -0.91947 -0.00013 -0.00856 -0.00024 -0.00880 -0.92828 D41 -3.01964 -0.00013 -0.00867 0.00028 -0.00839 -3.02804 D42 -3.06804 -0.00013 -0.00816 -0.00037 -0.00853 -3.07657 D43 1.13084 0.00002 -0.00742 -0.00084 -0.00826 1.12258 D44 -0.96933 0.00002 -0.00753 -0.00032 -0.00785 -0.97718 D45 -0.96095 -0.00022 -0.00874 -0.00041 -0.00916 -0.97010 D46 -3.04525 -0.00007 -0.00800 -0.00088 -0.00888 -3.05414 D47 1.13776 -0.00007 -0.00811 -0.00037 -0.00848 1.12929 D48 -3.10221 0.00011 0.00441 -0.00063 0.00377 -3.09844 D49 0.04358 0.00011 0.00351 0.00193 0.00544 0.04902 D50 1.12018 0.00008 0.00380 0.00082 0.00462 1.12481 D51 -2.01721 0.00008 0.00291 0.00338 0.00629 -2.01092 D52 -0.99186 -0.00003 0.00420 -0.00039 0.00382 -0.98804 D53 2.15393 -0.00003 0.00330 0.00217 0.00548 2.15941 D54 1.12573 0.00001 0.00135 -0.00072 0.00063 1.12636 D55 -0.97800 0.00004 0.00132 -0.00014 0.00118 -0.97682 D56 -3.06554 0.00002 0.00139 -0.00073 0.00065 -3.06488 D57 -1.07417 -0.00001 0.00063 0.00056 0.00119 -1.07298 D58 3.10529 0.00002 0.00060 0.00113 0.00174 3.10703 D59 1.01775 -0.00001 0.00067 0.00054 0.00122 1.01897 D60 -3.11983 -0.00001 0.00093 -0.00025 0.00067 -3.11915 D61 1.05963 0.00002 0.00090 0.00032 0.00122 1.06085 D62 -1.02791 -0.00001 0.00097 -0.00027 0.00070 -1.02721 D63 1.93692 0.00006 0.00118 -0.00260 -0.00141 1.93550 D64 -1.23890 0.00009 0.00010 0.00169 0.00180 -1.23711 D65 -2.16263 -0.00008 0.00168 -0.00456 -0.00288 -2.16551 D66 0.94474 -0.00005 0.00060 -0.00027 0.00033 0.94507 D67 -0.10030 -0.00005 0.00136 -0.00390 -0.00254 -0.10284 D68 3.00707 -0.00001 0.00028 0.00039 0.00067 3.00774 D69 -0.00114 0.00004 0.00044 0.00012 0.00055 -0.00059 D70 3.14145 0.00000 -0.00029 0.00095 0.00065 -3.14108 D71 3.13642 0.00004 0.00130 -0.00234 -0.00104 3.13538 D72 -0.00417 -0.00000 0.00057 -0.00151 -0.00095 -0.00511 D73 3.14137 -0.00001 0.00012 -0.00082 -0.00070 3.14067 D74 0.00783 0.00001 0.00003 -0.00043 -0.00041 0.00742 D75 0.00370 -0.00001 -0.00071 0.00157 0.00086 0.00456 D76 -3.12984 0.00001 -0.00081 0.00196 0.00115 -3.12869 D77 -3.13891 -0.00003 -0.00078 0.00124 0.00046 -3.13845 D78 0.00294 -0.00003 -0.00057 0.00085 0.00027 0.00321 D79 0.00170 0.00001 -0.00006 0.00043 0.00036 0.00207 D80 -3.13964 0.00001 0.00014 0.00003 0.00017 -3.13946 D81 -0.00087 0.00001 0.00036 -0.00057 -0.00021 -0.00108 D82 -3.14074 0.00000 0.00015 -0.00046 -0.00030 -3.14104 D83 3.13252 -0.00001 0.00046 -0.00097 -0.00051 3.13201 D84 -0.00735 -0.00001 0.00025 -0.00085 -0.00061 -0.00796 D85 0.00228 -0.00003 -0.00046 -0.00048 -0.00094 0.00134 D86 -3.13278 -0.00002 -0.00046 0.00009 -0.00037 -3.13315 D87 3.13820 -0.00001 -0.00001 -0.00034 -0.00035 3.13785 D88 0.00314 0.00000 -0.00002 0.00024 0.00022 0.00336 D89 -3.03410 -0.00002 0.00127 -0.00351 -0.00224 -3.03633 D90 0.10766 -0.00002 0.00136 -0.00351 -0.00214 0.10551 D91 0.11340 -0.00004 0.00081 -0.00367 -0.00285 0.11054 D92 -3.02804 -0.00004 0.00090 -0.00367 -0.00276 -3.03080 D93 3.14149 0.00001 0.00017 -0.00014 0.00003 3.14152 D94 0.00144 -0.00000 -0.00033 0.00069 0.00035 0.00179 D95 -0.00036 0.00000 -0.00003 0.00025 0.00022 -0.00014 D96 -3.14041 -0.00001 -0.00054 0.00108 0.00054 -3.13987 D97 3.14131 -0.00001 -0.00032 0.00022 -0.00010 3.14121 D98 -0.00184 -0.00000 0.00019 -0.00062 -0.00042 -0.00226 D99 -0.00198 -0.00001 -0.00012 0.00011 -0.00001 -0.00198 D100 3.13806 0.00000 0.00040 -0.00073 -0.00033 3.13773 D101 -3.13626 0.00000 0.00009 -0.00001 0.00008 -3.13618 D102 0.01309 0.00000 0.00008 0.00006 0.00014 0.01323 D103 0.00518 -0.00000 -0.00000 -0.00001 -0.00001 0.00517 D104 -3.12866 -0.00000 -0.00001 0.00005 0.00004 -3.12862 D105 3.13749 -0.00000 -0.00006 -0.00011 -0.00017 3.13732 D106 -0.00207 -0.00000 -0.00005 -0.00012 -0.00017 -0.00225 D107 -0.00395 -0.00000 0.00003 -0.00011 -0.00008 -0.00403 D108 3.13967 -0.00000 0.00004 -0.00012 -0.00008 3.13959 D109 -0.00290 0.00000 -0.00002 0.00012 0.00010 -0.00281 D110 -3.14054 -0.00000 -0.00003 0.00008 0.00004 -3.14050 D111 3.13106 0.00000 -0.00002 0.00006 0.00004 3.13110 D112 -0.00658 0.00000 -0.00003 0.00001 -0.00001 -0.00659 D113 0.00047 0.00000 -0.00004 0.00012 0.00008 0.00055 D114 -3.13966 -0.00000 0.00004 -0.00006 -0.00002 -3.13968 D115 3.14001 0.00000 -0.00004 0.00013 0.00008 3.14009 D116 -0.00013 -0.00000 0.00004 -0.00005 -0.00002 -0.00014 D117 -0.00067 -0.00000 0.00001 -0.00011 -0.00010 -0.00076 D118 -3.14065 -0.00000 -0.00008 0.00001 -0.00007 -3.14073 D119 3.13698 0.00000 0.00003 -0.00007 -0.00004 3.13694 D120 -0.00301 -0.00000 -0.00006 0.00005 -0.00001 -0.00302 D121 0.00188 0.00000 0.00001 -0.00000 0.00001 0.00189 D122 -3.14132 0.00000 0.00011 -0.00012 -0.00002 -3.14134 D123 -3.14117 0.00000 -0.00007 0.00018 0.00011 -3.14106 D124 -0.00119 0.00000 0.00003 0.00006 0.00008 -0.00110 Item Value Threshold Converged? Maximum Force 0.000293 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.058299 0.000006 NO RMS Displacement 0.011015 0.000004 NO Predicted change in Energy=-1.038753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754441 -1.709659 2.577772 2 9 0 -3.574286 -1.123599 1.740602 3 9 0 -7.006246 -1.118065 -1.439797 4 8 0 -0.867855 0.273039 -1.256928 5 7 0 -2.122480 2.045177 0.713472 6 7 0 1.547540 -1.021002 0.240268 7 7 0 -1.802132 2.740257 -0.400262 8 7 0 -3.481056 3.763184 0.704015 9 7 0 8.643976 0.962515 -1.673783 10 6 0 -1.558983 -0.215140 -0.134159 11 6 0 -0.888936 -1.565430 0.274141 12 6 0 -1.435659 0.806189 1.021611 13 6 0 -3.035513 -0.462333 -0.472799 14 6 0 -0.811258 -2.528571 -0.913470 15 6 0 0.477392 -1.384561 0.880670 16 6 0 -3.969967 -0.900448 0.467046 17 6 0 -3.512303 -0.259627 -1.770232 18 6 0 2.651549 -0.970852 1.062404 19 6 0 -5.304894 -1.127852 0.174388 20 6 0 -4.843427 -0.474139 -2.115381 21 6 0 -3.123619 2.666951 1.355593 22 6 0 2.406954 -1.312915 2.370242 23 6 0 -5.718786 -0.905166 -1.130593 24 6 0 3.945594 -0.565631 0.494662 25 6 0 -2.648140 3.757716 -0.362830 26 6 0 5.130005 -0.613640 1.246298 27 6 0 4.007596 -0.117271 -0.833301 28 6 0 6.338533 -0.221350 0.694883 29 6 0 5.211081 0.276648 -1.396615 30 6 0 6.386315 0.227851 -0.633525 31 6 0 7.630582 0.632588 -1.207248 32 1 0 -1.530381 -2.005539 1.043677 33 1 0 -0.377265 1.028740 1.179119 34 1 0 -1.860504 0.415538 1.946093 35 1 0 -0.158153 -2.124085 -1.688140 36 1 0 -1.803738 -2.694761 -1.340167 37 1 0 -0.411493 -3.492364 -0.587503 38 1 0 -1.058513 1.229500 -1.319350 39 1 0 -2.805390 0.068947 -2.523613 40 1 0 -5.992717 -1.466238 0.940011 41 1 0 -5.199915 -0.313337 -3.126508 42 1 0 -3.547669 2.296588 2.278544 43 1 0 3.091239 -1.346877 3.205963 44 1 0 -2.654169 4.518670 -1.131250 45 1 0 5.115108 -0.967269 2.271811 46 1 0 3.094070 -0.081275 -1.416050 47 1 0 7.247763 -0.263657 1.284901 48 1 0 5.247305 0.623366 -2.423906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447718 0.000000 3 F 8.758944 4.679030 0.000000 4 O 4.611710 4.273237 6.296701 0.000000 5 N 5.084397 3.633714 6.204340 2.932070 0.000000 6 N 2.562652 5.338036 8.717757 3.122542 4.805666 7 N 5.933507 4.759539 6.561257 2.773791 1.351356 8 N 7.169548 4.996384 6.391361 4.780715 2.190289 9 N 9.352059 12.856742 15.789649 9.545893 11.080962 10 C 3.865241 2.898530 5.673856 1.405911 2.478920 11 C 2.833409 3.091412 6.368611 2.392611 3.840720 12 C 3.680716 2.968965 6.386918 2.407985 1.449746 13 C 5.022505 2.372065 4.139056 2.419581 2.920356 14 C 3.912902 4.080730 6.375298 2.823151 5.028460 15 C 1.750029 4.150142 7.839670 3.021035 4.307017 16 C 5.237368 1.352148 3.591990 3.737948 3.485777 17 C 6.262016 3.616108 3.612995 2.745964 3.662310 18 C 2.537951 6.264527 9.977759 4.394629 5.657697 19 C 6.544486 2.334106 2.345269 4.868108 4.526200 20 C 7.408665 4.111097 2.355598 4.135261 4.664002 21 C 5.973925 3.836613 6.100438 4.200542 1.342088 22 C 1.712097 6.017269 10.156904 5.137703 5.876857 23 C 7.503456 3.590314 1.341076 4.993562 5.003850 24 C 3.978895 7.642793 11.135085 5.190446 6.609518 25 C 7.079328 5.395313 6.627683 4.013950 2.089864 26 C 4.703153 8.733217 12.440183 6.559472 7.742852 27 C 4.975353 8.069858 11.075836 4.909361 6.681806 28 C 6.078028 10.008574 13.544153 7.482381 8.759351 29 C 6.293077 9.433212 12.296754 6.080542 7.833345 30 C 6.766416 10.328430 13.484148 7.281048 8.804355 31 C 8.191082 11.718493 14.742985 8.506185 10.040259 32 H 2.767924 2.332610 6.077857 3.305094 4.107057 33 H 3.276556 3.894710 7.443849 2.597324 2.072619 34 H 3.428326 2.312621 6.347823 3.356338 2.060027 35 H 4.382075 4.942389 6.926047 2.536892 5.197025 36 H 4.781731 3.885167 5.437094 3.112980 5.175524 37 H 3.815286 4.586325 7.060769 3.851578 5.940065 38 H 5.207016 4.607547 6.395396 0.977274 2.435102 39 H 6.469928 4.494096 4.497871 2.323830 3.853644 40 H 6.947349 2.570439 2.609972 5.840876 5.230687 41 H 8.363187 5.194993 2.599117 4.754567 5.456981 42 H 5.886230 3.462336 6.119450 4.876035 2.131624 43 H 2.446806 6.828350 11.117313 6.181906 6.700852 44 H 8.010465 6.397605 7.128012 4.607830 3.131112 45 H 4.433979 8.707019 12.677775 7.055935 7.992868 46 H 4.906742 7.451031 10.153417 3.980918 6.022380 47 H 6.776848 10.865722 14.537220 8.521280 9.667405 48 H 7.116574 9.910372 12.415738 6.235363 8.135012 6 7 8 9 10 6 N 0.000000 7 N 5.077169 0.000000 8 N 6.956312 2.254905 0.000000 9 N 7.612971 10.672553 12.669415 0.000000 10 C 3.231113 2.977298 4.497106 10.385455 0.000000 11 C 2.496791 4.452829 5.941213 10.052926 1.561716 12 C 3.584495 2.428300 3.609478 10.434972 1.547296 13 C 4.671718 3.432648 4.408900 11.827215 1.534902 14 C 3.027838 5.385699 7.023550 10.107779 2.553112 15 C 1.299041 4.883763 6.496137 8.872829 2.558172 16 C 5.523482 4.325097 4.695173 12.929244 2.577584 17 C 5.497619 3.714944 4.722910 12.217940 2.548367 18 C 1.377410 5.978878 7.755539 6.865407 4.442008 19 C 6.853584 5.249937 5.246821 14.225201 3.867829 20 C 6.833198 4.745888 5.268772 13.570888 3.844462 21 C 6.055136 2.198802 1.324403 12.270229 3.601929 22 C 2.315297 6.466862 7.950582 7.773812 4.817239 23 C 7.395416 5.400248 5.492424 14.493869 4.332780 24 C 2.454128 6.690750 8.598698 5.395570 5.551453 25 C 6.387769 1.323764 1.353491 11.706563 4.125789 26 C 3.743274 7.874917 9.674763 4.833128 6.841566 27 C 2.832164 6.488908 8.573283 4.834084 5.611165 28 C 4.878497 8.731602 10.597213 3.511008 7.940913 29 C 4.217204 7.499817 9.598012 3.511695 6.904304 30 C 5.073154 8.568387 10.566580 2.592084 7.973291 31 C 6.467848 9.698948 11.701370 1.163389 9.290763 32 H 3.329922 4.968037 6.099071 10.941274 2.143279 33 H 2.964415 2.730198 4.163704 9.461830 2.160647 34 H 4.072867 3.303499 3.921184 11.124153 2.194566 35 H 2.800882 5.293687 7.171055 9.327635 2.832181 36 H 4.065748 5.515691 6.978333 11.074371 2.768191 37 H 3.260467 6.388623 7.983308 10.150245 3.501778 38 H 3.780037 1.918353 4.047503 9.712631 1.934459 39 H 5.270202 3.556831 4.951919 11.515583 2.709931 40 H 7.585733 6.087030 5.806117 15.065309 4.730443 41 H 7.573911 5.319943 5.851958 13.978252 4.713829 42 H 6.412654 3.227962 2.152785 12.885529 4.010584 43 H 3.359249 7.324930 8.692959 7.744553 5.836250 44 H 7.086846 2.103108 2.150047 11.857009 4.960099 45 H 4.105800 8.290593 9.936257 5.634242 7.134275 46 H 2.453208 5.741573 7.906126 5.653086 4.828257 47 H 5.844431 9.683175 11.474339 3.493811 8.920475 48 H 4.846651 7.633539 9.789108 3.495008 7.229909 11 12 13 14 15 11 C 0.000000 12 C 2.546016 0.000000 13 C 2.526368 2.530206 0.000000 14 C 1.531043 3.905770 3.067709 0.000000 15 C 1.505803 2.911875 3.875937 2.487632 0.000000 16 C 3.157874 3.105297 1.395872 3.812355 4.492711 17 C 3.573043 3.639065 1.397050 3.630123 4.920409 18 C 3.675583 4.456995 5.912538 4.280373 2.220617 19 C 4.438707 4.407866 2.451909 4.830964 5.830915 20 C 4.747497 4.805500 2.442696 4.682271 6.173840 21 C 4.906770 2.534400 3.625355 6.122834 5.441284 22 C 3.914115 4.590761 6.198938 4.755783 2.438682 23 C 5.073133 5.089783 2.797990 5.173627 6.532046 24 C 4.941751 5.578302 7.048582 5.335130 3.584421 25 C 5.642376 3.478260 4.239217 6.572270 6.144774 26 C 6.170790 6.721187 8.345890 6.605314 4.730202 27 C 5.224903 5.824303 7.060766 5.389076 4.123840 28 C 7.363415 7.848609 9.449566 7.683071 5.978340 29 C 6.587479 7.092770 8.331017 6.661175 5.509397 30 C 7.547780 8.016061 9.448441 7.712411 6.309360 31 C 8.922331 9.337809 10.747272 9.019085 7.719872 32 H 1.094228 2.813410 2.635642 2.149680 2.107923 33 H 2.794729 1.092949 3.466759 4.149908 2.577505 34 H 2.768321 1.089848 2.828841 4.236247 3.137075 35 H 2.167184 4.190618 3.538033 1.090995 2.747653 36 H 2.172151 4.239119 2.693201 1.093026 3.442715 37 H 2.164129 4.702735 4.009953 1.093144 2.718176 38 H 3.221739 2.408636 2.736326 3.788003 3.745985 39 H 3.764494 3.871473 2.130975 3.649140 4.947574 40 H 5.147990 5.092873 3.427669 5.604593 6.470896 41 H 5.631758 5.712254 3.427683 5.391207 7.031132 42 H 5.099184 2.874327 3.929865 6.399926 5.630810 43 H 4.948246 5.468080 7.200889 5.796172 3.498658 44 H 6.489025 4.461176 5.038787 7.287479 6.978727 45 H 6.355865 6.900776 8.615130 6.906916 4.859816 46 H 4.574254 5.219984 6.213431 4.636101 3.717591 47 H 8.301935 8.753041 10.434307 8.655085 6.874428 48 H 7.051506 7.521105 8.578499 6.994448 6.140363 16 17 18 19 20 16 C 0.000000 17 C 2.371817 0.000000 18 C 6.648600 6.820758 0.000000 19 C 1.385421 2.783656 8.007385 0.000000 20 C 2.759275 1.391773 8.155960 2.425559 0.000000 21 C 3.772553 4.299618 6.831700 4.533623 4.987168 22 C 6.667640 7.300038 1.373782 8.020514 8.566936 23 C 2.368721 2.386300 8.653095 1.387036 1.386307 24 C 7.922688 7.800232 1.470064 9.273091 9.168837 25 C 4.912678 4.343570 7.244124 5.587103 5.079302 26 C 9.137779 9.160474 2.510810 10.502406 10.525668 27 C 8.120701 7.579379 2.482168 9.421209 8.950513 28 C 10.333357 10.154666 3.780301 11.690255 11.532463 29 C 9.441951 8.747835 3.762211 10.725037 10.108087 30 C 10.475538 9.975589 4.273352 11.797247 11.348823 31 C 11.820584 11.192716 5.702027 13.127628 12.555893 32 H 2.739582 3.859314 4.308070 3.971517 4.827122 33 H 4.139604 4.492997 3.631212 5.471920 5.749694 34 H 2.892963 4.122542 4.802249 4.169511 5.117121 35 H 4.546652 3.838394 4.097543 5.563312 4.985644 36 H 3.343371 3.005667 5.347315 4.123976 3.843414 37 H 4.526902 4.632975 4.296794 5.487874 5.575493 38 H 4.025476 2.905492 4.927358 5.081350 4.226301 39 H 3.352612 1.084099 6.612025 3.867694 2.148299 40 H 2.152982 3.867012 8.659314 1.083413 3.411825 41 H 3.843319 2.165734 8.923273 3.401524 1.084122 42 H 3.698770 4.788326 7.112345 4.386582 5.353736 43 H 7.586937 8.339748 2.220264 8.929361 9.593607 44 H 5.801096 4.896613 7.943400 6.372931 5.539811 45 H 9.262842 9.553590 2.744413 10.630213 10.893256 46 H 7.356475 6.618265 2.670188 8.612051 7.977923 47 H 11.265517 11.185387 4.655622 12.631282 12.561970 48 H 9.779454 8.828233 4.629669 11.007580 10.154928 21 22 23 24 25 21 C 0.000000 22 C 6.888837 0.000000 23 C 5.067152 8.857187 0.000000 24 C 7.820777 2.538434 9.805967 0.000000 25 C 2.090174 7.663873 5.635672 7.931201 0.000000 26 C 8.882372 3.027745 11.109945 1.403600 9.066288 27 C 7.962247 3.775488 9.762770 1.402981 7.715937 28 C 9.915197 4.410856 12.213882 2.425855 9.884938 29 C 9.097001 4.957726 10.996793 2.426483 8.657592 30 C 10.017217 5.218418 12.168167 2.803487 9.703329 31 C 11.240980 6.623421 13.437865 4.232182 10.776437 32 H 4.946499 4.212139 4.845721 5.688678 6.036783 33 H 3.202708 3.828054 6.132423 4.658069 3.870632 34 H 2.648209 4.623705 5.108483 6.064661 4.137832 35 H 6.404086 4.869111 5.719901 4.902463 6.523194 36 H 6.144686 5.779841 4.309777 6.399579 6.580476 37 H 7.004884 4.630540 5.929241 5.359203 7.590568 38 H 3.672363 5.664488 5.129384 5.617314 3.135876 39 H 4.679651 7.282026 3.373022 7.422160 4.277934 40 H 5.048532 8.521945 2.162693 9.988967 6.338240 41 H 5.769086 9.438108 2.145499 9.839556 5.542828 42 H 1.081122 6.963796 5.156277 8.217270 3.149747 43 H 7.626214 1.080661 9.829414 2.948121 8.469570 44 H 3.135864 8.478372 6.229758 8.488261 1.081461 45 H 9.051167 2.731896 11.355768 2.165025 9.462284 46 H 7.341281 4.040430 8.855886 2.147211 6.987138 47 H 10.777710 5.070734 13.205209 3.408810 10.808115 48 H 9.409209 5.899206 11.147387 3.409722 8.741294 26 27 28 29 30 26 C 0.000000 27 C 2.414729 0.000000 28 C 1.385095 2.789166 0.000000 29 C 2.790013 1.385955 2.427655 0.000000 30 C 2.412500 2.411913 1.403115 1.402092 0.000000 31 C 3.718314 3.718623 2.452897 2.452863 1.428696 32 H 6.807289 6.144737 8.076187 7.524009 8.394946 33 H 5.747343 4.958849 6.848295 6.199166 7.047915 34 H 7.100432 6.514868 8.318375 7.823062 8.642897 35 H 6.233538 4.702288 7.176777 5.888733 7.033767 36 H 7.687500 6.377457 8.749615 7.618408 8.724561 37 H 6.508309 5.565969 7.609658 6.817144 7.749343 38 H 6.948199 5.264551 7.802460 6.342059 7.543150 39 H 8.811848 7.022009 9.698161 8.097968 9.385368 40 H 11.159556 10.245516 12.396353 11.576812 12.593109 41 H 11.221358 9.490812 12.155134 10.570216 11.863751 42 H 9.210700 8.520113 10.324001 9.710956 10.556697 43 H 2.921385 4.320566 4.256436 5.321023 5.298958 44 H 9.622199 8.121566 10.328177 8.940209 10.019441 45 H 1.084874 3.404526 2.130696 3.874776 3.388990 46 H 3.393603 1.084169 3.873267 2.147143 3.398055 47 H 2.146830 3.873873 1.084717 3.410357 2.159637 48 H 3.874835 2.148359 3.410450 1.084829 2.158528 31 32 33 34 35 31 C 0.000000 32 H 9.795388 0.000000 33 H 8.365243 3.248826 0.000000 34 H 10.003568 2.604793 1.778838 0.000000 35 H 8.276165 3.059393 4.267258 4.749245 0.000000 36 H 10.004764 2.496490 4.716576 4.525117 1.776149 37 H 9.059486 2.474531 4.854122 4.877544 1.774196 38 H 8.710295 4.033861 2.597451 3.459601 3.491874 39 H 10.533757 4.319109 4.530698 4.581616 3.537693 40 H 13.950271 4.496002 6.149422 4.650641 6.432890 41 H 13.007690 5.806847 6.602844 6.116716 5.546808 42 H 11.826789 4.909444 3.587149 2.548608 6.838549 43 H 6.633276 5.144773 4.667137 5.404918 5.925778 44 H 10.994704 6.968394 4.764631 5.189956 7.118034 45 H 4.581594 6.837312 5.945097 7.118806 6.695276 46 H 4.597080 5.580197 4.474059 6.008214 3.850203 47 H 2.675932 8.952551 7.734503 9.157456 8.194374 48 H 2.675884 8.054335 6.691928 8.346318 6.108094 36 37 38 39 40 36 H 0.000000 37 H 1.772291 0.000000 38 H 3.994449 4.821850 0.000000 39 H 3.168902 4.707675 2.418411 0.000000 40 H 4.925041 6.130950 6.059545 4.951014 0.000000 41 H 4.516218 6.283450 4.774660 2.498675 4.300499 42 H 6.407022 7.180653 4.503267 5.345472 4.682818 43 H 6.815048 5.591300 6.658575 8.342832 9.363068 44 H 7.266393 8.336781 3.660620 4.664930 7.159271 45 H 7.993812 6.715288 7.472337 9.316873 11.198501 46 H 5.551990 4.960947 4.355620 6.004406 9.488880 47 H 9.732981 8.520250 8.832093 10.755524 13.299454 48 H 7.867761 7.234197 6.430457 8.072374 11.917234 41 42 43 44 45 41 H 0.000000 42 H 6.225449 0.000000 43 H 10.483875 7.629551 0.000000 44 H 5.814652 4.166856 9.285783 0.000000 45 H 11.660582 9.257241 2.261147 10.101387 0.000000 46 H 8.471701 7.963477 4.792156 7.367690 4.297662 47 H 13.206351 11.139279 4.705373 11.258628 2.453014 48 H 10.512634 10.112580 6.342390 8.903799 4.959572 46 47 48 46 H 0.000000 47 H 4.957980 0.000000 48 H 2.479660 4.306263 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737732 0.0625067 0.0595215 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1289106496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.001009 -0.000049 -0.000979 Rot= 1.000000 -0.000091 -0.000010 -0.000045 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1346 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3163 597. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20943606 A.U. after 9 cycles NFock= 9 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 0.000027338 -0.000011468 -0.000080615 2 9 -0.000024108 -0.000014438 -0.000001590 3 9 0.000020954 0.000019469 0.000011081 4 8 0.000058221 0.000079623 -0.000010500 5 7 -0.000026859 -0.000008912 0.000127065 6 7 -0.000055277 -0.000067884 0.000027701 7 7 -0.000304600 0.000032155 -0.000135585 8 7 0.000277334 -0.000177774 -0.000051808 9 7 0.000003237 0.000002616 -0.000021952 10 6 -0.000034186 0.000087040 0.000021063 11 6 0.000002929 -0.000116540 0.000039098 12 6 0.000107274 0.000036889 0.000116070 13 6 -0.000040589 0.000021206 -0.000032941 14 6 -0.000010429 -0.000103956 -0.000067519 15 6 -0.000103007 0.000100153 0.000068867 16 6 -0.000071511 -0.000030365 0.000043962 17 6 -0.000039572 0.000040282 -0.000035856 18 6 -0.000015863 -0.000018400 0.000089714 19 6 0.000078306 0.000013448 0.000079672 20 6 -0.000006902 -0.000004091 0.000001871 21 6 -0.000152124 -0.000255292 0.000291446 22 6 0.000078508 0.000026066 0.000000087 23 6 -0.000020389 -0.000016623 -0.000067268 24 6 0.000055652 -0.000045327 0.000077965 25 6 0.000156634 0.000349502 -0.000262040 26 6 0.000076033 0.000016945 0.000042703 27 6 0.000053337 0.000067655 -0.000216851 28 6 -0.000035879 -0.000056942 0.000126689 29 6 -0.000068836 -0.000004076 -0.000025011 30 6 -0.000004732 0.000025192 -0.000101168 31 6 -0.000057469 -0.000011967 0.000058822 32 1 0.000043999 0.000000722 -0.000018969 33 1 -0.000004168 0.000020869 0.000034169 34 1 -0.000006582 0.000004801 -0.000047245 35 1 -0.000000637 -0.000006530 -0.000001508 36 1 0.000046674 -0.000017526 0.000001339 37 1 -0.000011353 0.000010229 -0.000018982 38 1 -0.000035851 0.000027379 -0.000052989 39 1 -0.000006238 0.000021534 0.000009609 40 1 -0.000016206 -0.000008798 0.000008720 41 1 -0.000010112 0.000005925 -0.000023052 42 1 -0.000006830 -0.000044532 0.000015604 43 1 0.000041174 -0.000018238 0.000009253 44 1 0.000011934 0.000010835 -0.000040275 45 1 0.000007196 0.000007587 0.000011492 46 1 0.000044354 0.000012289 0.000003811 47 1 0.000000382 -0.000012924 0.000033127 48 1 -0.000021159 0.000012193 -0.000037279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349502 RMS 0.000080901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338275 RMS 0.000060544 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.70D-06 DEPred=-1.04D-05 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 4.2426D-01 1.1742D-01 Trust test= 7.41D-01 RLast= 3.91D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00315 0.00365 0.00630 0.00696 0.00781 Eigenvalues --- 0.00969 0.01143 0.01277 0.01478 0.01663 Eigenvalues --- 0.01692 0.01693 0.01706 0.01781 0.01784 Eigenvalues --- 0.01967 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02345 0.02472 0.02508 Eigenvalues --- 0.02554 0.02710 0.02989 0.03841 0.04781 Eigenvalues --- 0.04926 0.05143 0.05512 0.05595 0.05666 Eigenvalues --- 0.05819 0.06602 0.07563 0.09276 0.12789 Eigenvalues --- 0.14302 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16052 0.16158 0.16840 Eigenvalues --- 0.17135 0.18764 0.18898 0.21862 0.22264 Eigenvalues --- 0.22525 0.22912 0.23304 0.23579 0.23748 Eigenvalues --- 0.24135 0.24516 0.24669 0.24897 0.24983 Eigenvalues --- 0.24997 0.25000 0.25000 0.25103 0.25535 Eigenvalues --- 0.26059 0.27435 0.29021 0.29147 0.29292 Eigenvalues --- 0.30637 0.31662 0.32975 0.33162 0.34420 Eigenvalues --- 0.34443 0.34507 0.34536 0.34786 0.34949 Eigenvalues --- 0.35308 0.35397 0.35403 0.35477 0.35486 Eigenvalues --- 0.35525 0.35606 0.35771 0.35827 0.35916 Eigenvalues --- 0.36177 0.39584 0.41025 0.41571 0.42285 Eigenvalues --- 0.42811 0.42941 0.44368 0.45250 0.46035 Eigenvalues --- 0.46393 0.46618 0.47300 0.47364 0.47532 Eigenvalues --- 0.47813 0.48014 0.48404 0.49369 0.51888 Eigenvalues --- 0.52852 0.52957 0.55315 0.56496 0.60322 Eigenvalues --- 0.62080 0.64733 1.25706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.54460200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13577 0.20746 -0.05404 -0.16967 -0.04803 RFO-DIIS coefs: -0.07149 Iteration 1 RMS(Cart)= 0.00607413 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30708 -0.00001 -0.00072 0.00033 -0.00039 3.30669 R2 3.23539 0.00003 -0.00034 0.00041 0.00007 3.23547 R3 2.55519 -0.00001 -0.00041 0.00030 -0.00011 2.55508 R4 2.53427 -0.00003 0.00054 -0.00043 0.00011 2.53438 R5 2.65679 0.00010 0.00032 -0.00004 0.00028 2.65707 R6 1.84678 0.00004 0.00007 0.00003 0.00009 1.84687 R7 2.55369 0.00027 -0.00030 0.00059 0.00029 2.55398 R8 2.73962 -0.00003 0.00036 -0.00021 0.00015 2.73977 R9 2.53618 -0.00010 -0.00019 -0.00003 -0.00022 2.53596 R10 2.45483 0.00000 0.00038 -0.00031 0.00007 2.45490 R11 2.60293 0.00011 -0.00018 0.00016 -0.00002 2.60291 R12 2.50155 -0.00009 0.00006 -0.00013 -0.00007 2.50148 R13 2.50276 0.00014 0.00013 0.00005 0.00019 2.50295 R14 2.55773 0.00010 -0.00008 0.00005 -0.00002 2.55771 R15 2.19849 0.00001 0.00003 -0.00007 -0.00004 2.19845 R16 2.95122 0.00023 -0.00111 0.00131 0.00020 2.95141 R17 2.92397 -0.00001 -0.00032 0.00020 -0.00012 2.92385 R18 2.90054 0.00013 -0.00022 0.00021 -0.00001 2.90053 R19 2.89325 0.00014 -0.00019 0.00032 0.00014 2.89339 R20 2.84555 0.00007 -0.00010 0.00022 0.00013 2.84568 R21 2.06779 -0.00004 0.00010 -0.00007 0.00002 2.06781 R22 2.06537 0.00000 0.00004 -0.00002 0.00002 2.06539 R23 2.05951 -0.00004 0.00003 0.00001 0.00004 2.05956 R24 2.63782 0.00008 0.00016 -0.00003 0.00013 2.63795 R25 2.64004 0.00006 -0.00023 0.00011 -0.00011 2.63993 R26 2.06168 -0.00000 0.00006 -0.00011 -0.00005 2.06163 R27 2.06552 -0.00004 0.00001 -0.00002 -0.00001 2.06551 R28 2.06574 -0.00002 0.00004 -0.00004 0.00000 2.06575 R29 2.61807 -0.00005 0.00016 -0.00018 -0.00002 2.61805 R30 2.63007 0.00001 0.00017 -0.00007 0.00010 2.63017 R31 2.04865 -0.00000 -0.00001 0.00001 0.00001 2.04866 R32 2.59607 -0.00006 0.00019 -0.00019 0.00000 2.59607 R33 2.77802 0.00006 -0.00013 0.00019 0.00006 2.77808 R34 2.62112 0.00007 -0.00020 0.00022 0.00002 2.62114 R35 2.04735 0.00002 -0.00004 0.00004 0.00000 2.04736 R36 2.61974 -0.00000 -0.00016 0.00007 -0.00010 2.61965 R37 2.04869 0.00003 -0.00008 0.00008 -0.00001 2.04869 R38 2.04302 0.00003 -0.00006 0.00013 0.00007 2.04310 R39 2.04215 0.00004 -0.00007 0.00009 0.00002 2.04217 R40 2.65242 0.00004 0.00007 -0.00008 -0.00000 2.65241 R41 2.65125 0.00020 -0.00036 0.00039 0.00004 2.65129 R42 2.04366 0.00004 -0.00007 0.00015 0.00008 2.04374 R43 2.61745 -0.00010 0.00013 -0.00022 -0.00009 2.61736 R44 2.05011 0.00001 -0.00006 0.00011 0.00006 2.05017 R45 2.61908 -0.00009 0.00021 -0.00021 -0.00000 2.61907 R46 2.04878 -0.00004 0.00007 -0.00008 -0.00001 2.04877 R47 2.65150 0.00014 -0.00018 0.00023 0.00005 2.65156 R48 2.04982 0.00002 -0.00006 0.00008 0.00003 2.04985 R49 2.64957 0.00004 -0.00005 0.00002 -0.00003 2.64954 R50 2.05003 0.00004 -0.00010 0.00014 0.00003 2.05006 R51 2.69984 -0.00007 0.00007 -0.00004 0.00003 2.69987 A1 1.56300 0.00009 0.00002 0.00022 0.00024 1.56324 A2 1.87019 0.00005 -0.00087 0.00085 -0.00002 1.87017 A3 2.09722 0.00003 0.00004 0.00018 0.00021 2.09744 A4 1.91013 0.00004 0.00016 -0.00015 0.00001 1.91014 A5 2.27528 -0.00008 -0.00020 -0.00001 -0.00021 2.27507 A6 1.95652 0.00005 -0.00043 0.00053 0.00009 1.95661 A7 1.79316 0.00016 -0.00077 0.00125 0.00049 1.79364 A8 1.79093 0.00034 -0.00118 0.00199 0.00081 1.79174 A9 1.87350 0.00006 -0.00066 0.00089 0.00023 1.87373 A10 1.90514 -0.00003 -0.00046 0.00013 -0.00033 1.90481 A11 1.93117 -0.00002 0.00026 -0.00019 0.00008 1.93125 A12 1.91902 -0.00004 0.00000 0.00017 0.00017 1.91919 A13 1.90833 0.00002 0.00061 -0.00053 0.00009 1.90842 A14 1.92599 0.00001 0.00021 -0.00044 -0.00022 1.92577 A15 1.94215 0.00009 0.00020 0.00005 0.00025 1.94240 A16 1.97225 -0.00002 -0.00037 0.00050 0.00013 1.97238 A17 1.85471 -0.00002 0.00023 -0.00017 0.00006 1.85477 A18 1.91981 -0.00002 -0.00001 0.00023 0.00021 1.92002 A19 1.89889 -0.00001 -0.00011 -0.00009 -0.00020 1.89869 A20 1.87229 -0.00001 0.00008 -0.00057 -0.00050 1.87180 A21 1.94721 -0.00008 -0.00028 0.00014 -0.00014 1.94707 A22 1.89166 0.00002 0.00012 -0.00005 0.00008 1.89173 A23 1.87754 0.00001 -0.00011 0.00002 -0.00008 1.87746 A24 1.89572 0.00003 0.00025 -0.00018 0.00006 1.89578 A25 1.94545 0.00003 0.00022 -0.00017 0.00005 1.94550 A26 1.90523 -0.00001 -0.00021 0.00025 0.00003 1.90527 A27 2.14836 -0.00000 -0.00027 -0.00006 -0.00033 2.14803 A28 2.10579 0.00001 0.00018 0.00004 0.00021 2.10600 A29 2.02903 -0.00001 0.00009 0.00002 0.00012 2.02915 A30 1.92615 0.00000 0.00053 -0.00056 -0.00003 1.92612 A31 1.93092 0.00004 -0.00006 0.00014 0.00008 1.93101 A32 1.91972 0.00001 -0.00008 0.00014 0.00006 1.91978 A33 1.89942 -0.00001 -0.00016 0.00013 -0.00003 1.89939 A34 1.89620 -0.00001 -0.00019 0.00016 -0.00004 1.89616 A35 1.89064 -0.00002 -0.00005 0.00000 -0.00005 1.89059 A36 1.98193 -0.00009 0.00034 -0.00048 -0.00015 1.98178 A37 2.10825 0.00004 -0.00035 0.00039 0.00003 2.10828 A38 2.19265 0.00006 0.00004 0.00005 0.00009 2.19274 A39 2.08296 0.00004 0.00003 -0.00003 -0.00000 2.08296 A40 2.04187 -0.00003 0.00011 0.00002 0.00013 2.04199 A41 2.15836 -0.00000 -0.00014 0.00001 -0.00012 2.15823 A42 2.13454 0.00001 0.00001 -0.00005 -0.00004 2.13451 A43 2.05649 -0.00001 0.00055 -0.00044 0.00010 2.05659 A44 2.09213 -0.00000 -0.00056 0.00049 -0.00007 2.09206 A45 2.00033 0.00001 0.00011 -0.00006 0.00004 2.00038 A46 2.07723 0.00008 -0.00008 0.00015 0.00007 2.07730 A47 2.20561 -0.00009 -0.00003 -0.00008 -0.00011 2.20550 A48 2.04870 0.00001 -0.00008 0.00007 -0.00000 2.04870 A49 2.11031 0.00000 -0.00011 0.00011 -0.00000 2.11030 A50 2.12418 -0.00001 0.00018 -0.00018 0.00000 2.12418 A51 2.06652 -0.00001 -0.00015 0.00009 -0.00006 2.06647 A52 2.12108 0.00001 -0.00021 0.00017 -0.00004 2.12105 A53 2.09558 0.00001 0.00035 -0.00026 0.00009 2.09567 A54 1.92774 -0.00024 0.00061 -0.00111 -0.00050 1.92724 A55 2.14400 0.00009 -0.00005 0.00030 0.00025 2.14425 A56 2.21142 0.00015 -0.00055 0.00079 0.00024 2.21166 A57 1.92297 -0.00006 -0.00002 -0.00021 -0.00023 1.92275 A58 2.10616 0.00005 -0.00028 0.00042 0.00014 2.10630 A59 2.25403 0.00001 0.00030 -0.00021 0.00009 2.25412 A60 2.06907 -0.00001 -0.00015 0.00005 -0.00010 2.06897 A61 2.08491 -0.00001 -0.00010 0.00010 -0.00001 2.08490 A62 2.12921 0.00002 0.00025 -0.00015 0.00010 2.12931 A63 2.12534 -0.00011 0.00024 -0.00028 -0.00004 2.12530 A64 2.08581 0.00007 -0.00001 0.00007 0.00006 2.08587 A65 2.07203 0.00004 -0.00023 0.00021 -0.00002 2.07202 A66 2.00279 -0.00031 0.00117 -0.00198 -0.00081 2.00197 A67 2.12268 0.00013 -0.00053 0.00088 0.00035 2.12303 A68 2.15770 0.00018 -0.00064 0.00111 0.00047 2.15817 A69 2.10993 -0.00003 0.00013 -0.00013 -0.00000 2.10993 A70 2.10107 0.00002 0.00006 -0.00001 0.00005 2.10111 A71 2.07216 0.00000 -0.00018 0.00014 -0.00004 2.07212 A72 2.11054 -0.00001 0.00019 -0.00019 0.00000 2.11054 A73 2.07389 0.00003 0.00019 -0.00013 0.00006 2.07396 A74 2.09875 -0.00002 -0.00038 0.00031 -0.00007 2.09868 A75 2.09127 -0.00002 0.00002 0.00003 0.00005 2.09132 A76 2.09876 -0.00002 -0.00008 0.00003 -0.00006 2.09870 A77 2.09315 0.00004 0.00007 -0.00006 0.00001 2.09315 A78 2.09064 -0.00005 -0.00001 0.00003 0.00002 2.09066 A79 2.09986 0.00000 -0.00008 0.00003 -0.00005 2.09980 A80 2.09269 0.00005 0.00009 -0.00006 0.00003 2.09272 A81 2.09194 0.00007 -0.00009 0.00005 -0.00005 2.09189 A82 2.09502 -0.00003 0.00014 -0.00010 0.00004 2.09506 A83 2.09622 -0.00003 -0.00004 0.00005 0.00001 2.09623 A84 3.14110 0.00003 0.00001 0.00137 0.00138 3.14248 A85 3.14106 0.00001 -0.00003 0.00051 0.00048 3.14154 D1 0.00625 0.00002 -0.00003 0.00077 0.00074 0.00698 D2 3.12034 -0.00002 0.00063 -0.00094 -0.00031 3.12003 D3 -0.00403 -0.00001 -0.00022 -0.00024 -0.00046 -0.00449 D4 3.13116 0.00001 -0.00024 0.00044 0.00021 3.13136 D5 -2.79775 -0.00000 -0.00162 -0.00146 -0.00308 -2.80083 D6 -0.71839 -0.00004 -0.00225 -0.00068 -0.00293 -0.72132 D7 1.40434 -0.00006 -0.00211 -0.00126 -0.00337 1.40097 D8 3.10740 0.00009 0.00033 0.00229 0.00262 3.11002 D9 -0.00216 0.00010 0.00038 0.00185 0.00223 0.00007 D10 -0.98893 0.00004 0.00331 0.00056 0.00387 -0.98507 D11 1.09751 0.00004 0.00352 0.00039 0.00391 1.10142 D12 -3.12775 0.00004 0.00328 0.00067 0.00395 -3.12380 D13 2.11302 0.00003 0.00325 0.00110 0.00435 2.11737 D14 -2.08373 0.00003 0.00347 0.00093 0.00440 -2.07933 D15 -0.02580 0.00003 0.00322 0.00121 0.00443 -0.02137 D16 -0.00309 -0.00009 -0.00036 -0.00164 -0.00200 -0.00508 D17 -3.13747 -0.00003 -0.00019 -0.00073 -0.00092 -3.13838 D18 -3.10833 -0.00008 -0.00031 -0.00214 -0.00245 -3.11078 D19 0.04047 -0.00002 -0.00014 -0.00123 -0.00137 0.03910 D20 -0.00658 -0.00001 0.00028 -0.00108 -0.00080 -0.00737 D21 -3.11910 0.00002 -0.00042 0.00073 0.00031 -3.11879 D22 0.00342 0.00000 -0.00047 0.00091 0.00044 0.00386 D23 -3.13349 -0.00000 -0.00014 0.00011 -0.00003 -3.13352 D24 0.00683 -0.00008 -0.00029 -0.00153 -0.00182 0.00501 D25 -3.14069 -0.00002 -0.00012 -0.00024 -0.00036 -3.14106 D26 0.00674 0.00004 0.00016 0.00065 0.00082 0.00755 D27 3.14077 -0.00002 -0.00001 -0.00030 -0.00032 3.14046 D28 -0.00863 0.00002 0.00009 0.00059 0.00068 -0.00795 D29 3.13903 -0.00004 -0.00009 -0.00073 -0.00081 3.13822 D30 -0.92664 -0.00000 0.00382 0.00001 0.00383 -0.92281 D31 1.24337 0.00002 0.00367 0.00073 0.00440 1.24778 D32 -2.99111 -0.00002 0.00371 0.00020 0.00391 -2.98720 D33 -2.99706 0.00002 0.00476 -0.00076 0.00399 -2.99307 D34 -0.82705 0.00005 0.00461 -0.00004 0.00457 -0.82248 D35 1.22165 0.00000 0.00464 -0.00057 0.00407 1.22572 D36 1.16904 0.00003 0.00410 0.00001 0.00411 1.17316 D37 -2.94413 0.00005 0.00395 0.00073 0.00468 -2.93944 D38 -0.89542 0.00001 0.00398 0.00020 0.00419 -0.89124 D39 1.15576 -0.00001 0.00075 -0.00033 0.00042 1.15618 D40 -0.92828 -0.00000 0.00061 -0.00024 0.00037 -0.92791 D41 -3.02804 -0.00003 0.00058 -0.00032 0.00025 -3.02779 D42 -3.07657 0.00002 -0.00032 0.00092 0.00060 -3.07597 D43 1.12258 0.00003 -0.00046 0.00101 0.00055 1.12313 D44 -0.97718 0.00000 -0.00049 0.00093 0.00044 -0.97675 D45 -0.97010 0.00003 0.00058 0.00009 0.00067 -0.96943 D46 -3.05414 0.00003 0.00044 0.00018 0.00062 -3.05351 D47 1.12929 0.00001 0.00041 0.00010 0.00051 1.12979 D48 -3.09844 0.00002 -0.00305 0.00096 -0.00208 -3.10052 D49 0.04902 0.00001 -0.00250 0.00016 -0.00234 0.04668 D50 1.12481 -0.00006 -0.00277 0.00031 -0.00246 1.12234 D51 -2.01092 -0.00007 -0.00223 -0.00049 -0.00272 -2.01364 D52 -0.98804 -0.00002 -0.00331 0.00072 -0.00259 -0.99063 D53 2.15941 -0.00003 -0.00276 -0.00008 -0.00284 2.15657 D54 1.12636 0.00001 -0.00124 0.00140 0.00016 1.12652 D55 -0.97682 -0.00000 -0.00135 0.00151 0.00017 -0.97666 D56 -3.06488 0.00000 -0.00120 0.00133 0.00013 -3.06475 D57 -1.07298 -0.00002 -0.00089 0.00055 -0.00034 -1.07332 D58 3.10703 -0.00002 -0.00100 0.00066 -0.00034 3.10669 D59 1.01897 -0.00002 -0.00085 0.00048 -0.00037 1.01860 D60 -3.11915 0.00002 -0.00091 0.00116 0.00025 -3.11890 D61 1.06085 0.00001 -0.00102 0.00128 0.00026 1.06111 D62 -1.02721 0.00002 -0.00087 0.00109 0.00022 -1.02698 D63 1.93550 -0.00004 -0.00166 -0.00001 -0.00167 1.93383 D64 -1.23711 -0.00008 -0.00091 -0.00195 -0.00286 -1.23996 D65 -2.16551 0.00004 -0.00169 0.00059 -0.00109 -2.16660 D66 0.94507 0.00000 -0.00093 -0.00134 -0.00228 0.94279 D67 -0.10284 0.00001 -0.00178 0.00028 -0.00150 -0.10434 D68 3.00774 -0.00003 -0.00103 -0.00166 -0.00269 3.00505 D69 -0.00059 -0.00001 -0.00048 0.00027 -0.00021 -0.00080 D70 -3.14108 -0.00001 0.00007 -0.00029 -0.00022 -3.14130 D71 3.13538 0.00000 -0.00100 0.00103 0.00003 3.13541 D72 -0.00511 0.00001 -0.00045 0.00048 0.00003 -0.00509 D73 3.14067 0.00000 0.00010 -0.00003 0.00007 3.14074 D74 0.00742 -0.00000 0.00023 -0.00010 0.00013 0.00755 D75 0.00456 -0.00001 0.00061 -0.00078 -0.00017 0.00439 D76 -3.12869 -0.00001 0.00074 -0.00085 -0.00011 -3.12880 D77 -3.13845 0.00001 0.00056 -0.00046 0.00010 -3.13835 D78 0.00321 0.00000 0.00040 -0.00039 0.00001 0.00322 D79 0.00207 0.00000 0.00002 0.00008 0.00011 0.00217 D80 -3.13946 -0.00000 -0.00014 0.00016 0.00002 -3.13944 D81 -0.00108 0.00001 -0.00034 0.00051 0.00017 -0.00090 D82 -3.14104 0.00000 -0.00007 0.00008 0.00001 -3.14103 D83 3.13201 0.00001 -0.00046 0.00058 0.00011 3.13212 D84 -0.00796 0.00001 -0.00020 0.00014 -0.00005 -0.00801 D85 0.00134 0.00001 0.00043 -0.00031 0.00012 0.00146 D86 -3.13315 -0.00002 0.00045 -0.00106 -0.00062 -3.13377 D87 3.13785 0.00002 0.00008 0.00055 0.00063 3.13848 D88 0.00336 -0.00001 0.00010 -0.00020 -0.00011 0.00325 D89 -3.03633 -0.00002 -0.00178 -0.00094 -0.00272 -3.03906 D90 0.10551 -0.00002 -0.00192 -0.00062 -0.00254 0.10298 D91 0.11054 -0.00003 -0.00142 -0.00184 -0.00325 0.10729 D92 -3.03080 -0.00003 -0.00155 -0.00151 -0.00307 -3.03386 D93 3.14152 0.00001 -0.00016 0.00037 0.00022 -3.14145 D94 0.00179 -0.00001 0.00028 -0.00039 -0.00011 0.00169 D95 -0.00014 0.00001 0.00001 0.00030 0.00031 0.00017 D96 -3.13987 -0.00000 0.00044 -0.00046 -0.00002 -3.13988 D97 3.14121 -0.00001 0.00031 -0.00066 -0.00035 3.14086 D98 -0.00226 0.00000 -0.00013 0.00010 -0.00003 -0.00229 D99 -0.00198 -0.00001 0.00005 -0.00024 -0.00019 -0.00218 D100 3.13773 0.00001 -0.00039 0.00053 0.00013 3.13786 D101 -3.13618 -0.00000 -0.00017 0.00016 -0.00001 -3.13619 D102 0.01323 -0.00000 -0.00027 0.00008 -0.00019 0.01304 D103 0.00517 -0.00000 -0.00003 -0.00017 -0.00020 0.00496 D104 -3.12862 -0.00001 -0.00013 -0.00025 -0.00038 -3.12900 D105 3.13732 -0.00000 0.00016 -0.00018 -0.00002 3.13730 D106 -0.00225 0.00000 0.00016 -0.00017 -0.00001 -0.00226 D107 -0.00403 0.00000 0.00002 0.00014 0.00016 -0.00387 D108 3.13959 0.00000 0.00003 0.00014 0.00017 3.13976 D109 -0.00281 0.00000 0.00001 0.00011 0.00012 -0.00269 D110 -3.14050 -0.00000 -0.00000 -0.00003 -0.00003 -3.14053 D111 3.13110 0.00001 0.00011 0.00018 0.00030 3.13139 D112 -0.00659 0.00000 0.00010 0.00005 0.00015 -0.00644 D113 0.00055 -0.00000 0.00001 -0.00005 -0.00004 0.00051 D114 -3.13968 -0.00000 -0.00006 0.00003 -0.00003 -3.13971 D115 3.14009 -0.00000 0.00001 -0.00006 -0.00005 3.14004 D116 -0.00014 -0.00000 -0.00006 0.00002 -0.00004 -0.00018 D117 -0.00076 0.00000 0.00002 -0.00001 0.00001 -0.00076 D118 -3.14073 -0.00000 0.00009 -0.00021 -0.00011 -3.14084 D119 3.13694 0.00000 0.00003 0.00012 0.00015 3.13709 D120 -0.00302 0.00000 0.00011 -0.00008 0.00003 -0.00299 D121 0.00189 -0.00000 -0.00003 -0.00001 -0.00005 0.00184 D122 -3.14134 0.00000 -0.00011 0.00018 0.00008 -3.14126 D123 -3.14106 -0.00000 0.00003 -0.00009 -0.00006 -3.14112 D124 -0.00110 0.00000 -0.00004 0.00010 0.00006 -0.00104 Item Value Threshold Converged? Maximum Force 0.000338 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.022835 0.000006 NO RMS Displacement 0.006074 0.000004 NO Predicted change in Energy=-2.751305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751808 -1.709490 2.574122 2 9 0 -3.567768 -1.128933 1.740730 3 9 0 -7.010788 -1.117726 -1.427714 4 8 0 -0.871496 0.273227 -1.263242 5 7 0 -2.122044 2.044935 0.709875 6 7 0 1.548390 -1.020967 0.238061 7 7 0 -1.808739 2.737746 -0.407455 8 7 0 -3.477898 3.764613 0.706642 9 7 0 8.647701 0.960441 -1.667011 10 6 0 -1.559596 -0.215227 -0.138548 11 6 0 -0.888274 -1.565458 0.268254 12 6 0 -1.433438 0.806473 1.016503 13 6 0 -3.037046 -0.462485 -0.473073 14 6 0 -0.808379 -2.527001 -0.920596 15 6 0 0.477113 -1.384070 0.876910 16 6 0 -3.968025 -0.903150 0.469129 17 6 0 -3.518340 -0.257045 -1.768346 18 6 0 2.651122 -0.970525 1.061874 19 6 0 -5.303835 -1.130478 0.180513 20 6 0 -4.850567 -0.471548 -2.109434 21 6 0 -3.118645 2.668285 1.357264 22 6 0 2.404629 -1.312402 2.369407 23 6 0 -5.722243 -0.905157 -1.122585 24 6 0 3.946169 -0.565787 0.495996 25 6 0 -2.651937 3.757312 -0.365571 26 6 0 5.128811 -0.610548 1.250609 27 6 0 4.010955 -0.121021 -0.833064 28 6 0 6.338272 -0.218820 0.700966 29 6 0 5.215446 0.272352 -1.394602 30 6 0 6.388895 0.226687 -0.628610 31 6 0 7.634180 0.630977 -1.200477 32 1 0 -1.529830 -2.007567 1.036569 33 1 0 -0.374718 1.029732 1.170854 34 1 0 -1.855407 0.415931 1.942375 35 1 0 -0.154962 -2.120774 -1.694056 36 1 0 -1.800217 -2.693758 -1.348554 37 1 0 -0.407868 -3.490803 -0.595565 38 1 0 -1.064903 1.229112 -1.326770 39 1 0 -2.814250 0.073637 -2.523451 40 1 0 -5.988902 -1.470873 0.947718 41 1 0 -5.210580 -0.308609 -3.118966 42 1 0 -3.537489 2.299662 2.283329 43 1 0 3.087712 -1.346638 3.206111 44 1 0 -2.661895 4.517283 -1.134981 45 1 0 5.111779 -0.961032 2.277198 46 1 0 3.098827 -0.087356 -1.418125 47 1 0 7.246095 -0.258591 1.293349 48 1 0 5.253771 0.616249 -2.422785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437378 0.000000 3 F 8.753443 4.679055 0.000000 4 O 4.614288 4.273147 6.297040 0.000000 5 N 5.082337 3.636787 6.202543 2.931895 0.000000 6 N 2.562379 5.333361 8.720304 3.128050 4.805668 7 N 5.934991 4.760262 6.554915 2.772120 1.351508 8 N 7.165451 5.002420 6.393280 4.781584 2.189895 9 N 9.352052 12.852854 15.797605 9.552508 11.082108 10 C 3.864452 2.898155 5.673795 1.406060 2.478811 11 C 2.833309 3.088434 6.368826 2.393016 3.840853 12 C 3.678525 2.970802 6.386202 2.407772 1.449823 13 C 5.019545 2.372076 4.138998 2.419761 2.919547 14 C 3.913510 4.080622 6.380682 2.821819 5.028593 15 C 1.749825 4.143953 7.839062 3.024174 4.305995 16 C 5.230488 1.352092 3.592000 3.738110 3.486662 17 C 6.261053 3.616109 3.613031 2.746289 3.659281 18 C 2.537787 6.257838 9.978589 4.400219 5.656856 19 C 6.537234 2.334140 2.345260 4.868310 4.526287 20 C 7.406403 4.111143 2.355599 4.135666 4.661119 21 C 5.968758 3.842867 6.102356 4.201551 1.341973 22 C 1.712135 6.008196 10.154118 5.142311 5.875077 23 C 7.498395 3.590322 1.341134 4.993807 5.002238 24 C 3.978771 7.637130 11.138232 5.196996 6.609449 25 C 7.079068 5.399134 6.625234 4.014304 2.090361 26 C 4.702926 8.725791 12.441885 6.565378 7.740728 27 C 4.975359 8.067053 11.082683 4.917196 6.684736 28 C 6.077779 10.001952 13.547573 7.488724 8.757946 29 C 6.293055 9.430735 12.305049 6.088360 7.836430 30 C 6.766315 10.324079 13.490646 7.288224 8.805319 31 C 8.190997 11.714590 14.750752 8.513428 10.041545 32 H 2.767452 2.328310 6.074982 3.305232 4.108554 33 H 3.277432 3.896173 7.443223 2.596904 2.072748 34 H 3.422585 2.315048 6.347249 3.356252 2.060050 35 H 4.382776 4.942544 6.933931 2.535796 5.196290 36 H 4.782154 3.888006 5.444282 3.110113 5.176478 37 H 3.816391 4.584940 7.065587 3.850800 5.940283 38 H 5.210833 4.608065 6.393074 0.977322 2.435372 39 H 6.471597 4.494131 4.497879 2.324275 3.849619 40 H 6.938249 2.570541 2.609912 5.841068 5.231642 41 H 8.362044 5.195037 2.599184 4.754986 5.453279 42 H 5.878429 3.471397 6.124883 4.877718 2.131697 43 H 2.446941 6.818368 11.113255 6.186631 6.698919 44 H 8.011462 6.400787 7.124036 4.608035 3.131683 45 H 4.433700 8.697731 12.677048 7.060998 7.988775 46 H 4.906919 7.450284 10.161992 3.989671 6.027648 47 H 6.776522 10.858051 14.539636 8.527267 9.664818 48 H 7.116587 9.909595 12.426433 6.243485 8.139861 6 7 8 9 10 6 N 0.000000 7 N 5.080839 0.000000 8 N 6.955926 2.254276 0.000000 9 N 7.612851 10.680937 12.669955 0.000000 10 C 3.232742 2.975640 4.498150 10.387844 0.000000 11 C 2.496941 4.452123 5.942052 10.052872 1.561821 12 C 3.582849 2.428646 3.609213 10.433327 1.547233 13 C 4.673739 3.428487 4.410718 11.831463 1.534895 14 C 3.027372 5.383455 7.025570 10.106277 2.553473 15 C 1.299078 4.885087 6.494616 8.872811 2.558424 16 C 5.522509 4.322851 4.699430 12.930298 2.577410 17 C 5.502817 3.707227 4.722386 12.227228 2.548464 18 C 1.377400 5.983357 7.753232 6.865450 4.443156 19 C 6.853341 5.246386 5.250978 14.227812 3.867662 20 C 6.838073 4.738039 5.268735 13.581221 3.844552 21 C 6.053463 2.198844 1.324502 12.268247 3.603156 22 C 2.315322 6.470482 7.946382 7.773958 4.817542 23 C 7.397761 5.394225 5.494534 14.500763 4.332662 24 C 2.454194 6.696904 8.597296 5.395588 5.553286 25 C 6.390546 1.323727 1.353479 11.713158 4.126235 26 C 3.743409 7.879711 9.670231 4.833539 6.842574 27 C 2.832215 6.497886 8.576232 4.833678 5.614469 28 C 4.878596 8.737486 10.593628 3.511614 7.942362 29 C 4.217294 7.509447 9.601320 3.511132 6.907720 30 C 5.073288 8.576452 10.566618 2.592080 7.975835 31 C 6.468010 9.707526 11.701925 1.163368 9.293506 32 H 3.329629 4.967997 6.100973 10.940775 2.143425 33 H 2.962062 2.732176 4.162306 9.458452 2.160646 34 H 4.068807 3.303741 3.920865 11.119327 2.194563 35 H 2.800725 5.291081 7.172380 9.326387 2.832615 36 H 4.065556 5.512439 6.982049 11.073101 2.768597 37 H 3.259136 6.386912 7.985104 10.147162 3.502105 38 H 3.786932 1.916874 4.047971 9.722275 1.934607 39 H 5.277948 3.547671 4.949468 11.528063 2.710233 40 H 7.583983 6.084631 5.811504 15.065797 4.730262 41 H 7.580287 5.310846 5.850521 13.991805 4.713947 42 H 6.409046 3.228129 2.153038 12.879347 4.012757 43 H 3.359299 7.329071 8.687891 7.744896 5.836463 44 H 7.091118 2.103312 2.150337 11.867651 4.960302 45 H 4.106022 8.293484 9.928792 5.634855 7.134374 46 H 2.453251 5.752117 7.912370 5.652418 4.832656 47 H 5.844544 9.688178 11.468846 3.494892 8.921457 48 H 4.846693 7.644694 9.795282 3.494056 7.234020 11 12 13 14 15 11 C 0.000000 12 C 2.546201 0.000000 13 C 2.526526 2.529950 0.000000 14 C 1.531115 3.905778 3.070742 0.000000 15 C 1.505870 2.910013 3.875705 2.487932 0.000000 16 C 3.156560 3.105891 1.395942 3.814655 4.489635 17 C 3.574483 3.637756 1.396990 3.635281 4.922521 18 C 3.675746 4.454595 5.913495 4.280299 2.220709 19 C 4.437801 4.408019 2.451881 4.834443 5.828262 20 C 4.748663 4.804330 2.442666 4.688017 6.175364 21 C 4.907655 2.534242 3.627466 6.125110 5.438915 22 C 3.914345 4.588109 6.197893 4.756343 2.438853 23 C 5.073232 5.089127 2.797875 5.178536 6.531413 24 C 4.941969 5.576218 7.050891 5.334681 3.584555 25 C 5.643060 3.478839 4.238697 6.572621 6.145611 26 C 6.171076 6.717579 8.347108 6.605842 4.730357 27 C 5.225108 5.824308 7.065445 5.387243 4.123996 28 C 7.363671 7.845398 9.451684 7.683215 5.978457 29 C 6.587719 7.092699 8.336236 6.659394 5.509564 30 C 7.548069 8.014452 9.452381 7.711602 6.309540 31 C 8.922652 9.336353 10.751736 9.018202 7.720075 32 H 1.094240 2.815762 2.634008 2.149604 2.107620 33 H 2.795253 1.092958 3.466583 4.148804 2.576521 34 H 2.768380 1.089872 2.828830 4.237183 3.133029 35 H 2.167206 4.189321 3.542193 1.090969 2.748111 36 H 2.172273 4.240241 2.697183 1.093022 3.442993 37 H 2.164238 4.702886 4.012268 1.093146 2.718399 38 H 3.222564 2.409433 2.734894 3.786709 3.750032 39 H 3.766914 3.869750 2.130989 3.654584 4.951812 40 H 5.146554 5.093455 3.427674 5.607478 6.466985 41 H 5.633405 5.710719 3.427634 5.397542 7.033739 42 H 5.100786 2.874281 3.934165 6.403894 5.627160 43 H 4.948469 5.465443 7.199360 5.796765 3.498829 44 H 6.489571 4.461849 5.037554 7.287209 6.980476 45 H 6.356243 6.895890 8.614864 6.908431 4.860030 46 H 4.574455 5.221855 6.219548 4.633105 3.717800 47 H 8.302210 8.749018 10.435747 8.655738 6.874536 48 H 7.051685 7.522211 8.585027 6.991871 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371911 0.000000 18 C 6.645976 6.825062 0.000000 19 C 1.385411 2.783689 8.005231 0.000000 20 C 2.759375 1.391826 8.159749 2.425593 0.000000 21 C 3.776953 4.299622 6.827768 4.537664 4.987594 22 C 6.662527 7.301804 1.373784 8.015284 8.567667 23 C 2.368721 2.386261 8.653865 1.387047 1.386256 24 C 7.921427 7.806502 1.470095 9.272593 9.174950 25 C 4.914135 4.339758 7.246550 5.587599 5.075262 26 C 9.135029 9.165821 2.510805 10.500263 10.530773 27 C 8.122288 7.588382 2.482256 9.423993 8.959830 28 C 10.331593 10.161288 3.780263 11.689339 11.539165 29 C 9.444122 8.757795 3.762283 10.728662 10.118744 30 C 10.476037 9.984303 4.273405 11.799004 11.358075 31 C 11.821687 11.202221 5.702096 13.130197 12.566251 32 H 2.736150 3.858244 4.307721 3.968025 4.825348 33 H 4.140086 4.491888 3.628858 5.472064 5.748683 34 H 2.893715 4.121613 4.796493 4.169796 5.116225 35 H 4.549882 3.845948 4.097845 5.568266 4.994115 36 H 3.348081 3.010938 5.347347 4.130040 3.849908 37 H 4.528161 4.637633 4.296083 5.490348 5.580795 38 H 4.024911 2.902242 4.934862 5.080168 4.223275 39 H 3.352738 1.084102 6.619300 3.867732 2.148306 40 H 2.152975 3.867047 8.655253 1.083415 3.411838 41 H 3.843416 2.165758 8.928825 3.401577 1.084118 42 H 3.706034 4.790949 7.105279 4.394050 5.357252 43 H 7.580974 8.341004 2.220320 8.922949 9.593595 44 H 5.801744 4.891713 7.947978 6.372407 5.534282 45 H 9.258256 9.557247 2.744437 10.625902 10.896351 46 H 7.359867 6.628601 2.670360 8.616755 7.988640 47 H 11.262828 11.191383 4.655557 12.629305 12.567956 48 H 9.783315 8.839732 4.629739 11.013231 10.167552 21 22 23 24 25 21 C 0.000000 22 C 6.883085 0.000000 23 C 5.069305 8.854711 0.000000 24 C 7.817456 2.538395 9.808831 0.000000 25 C 2.090923 7.664918 5.633690 7.935143 0.000000 26 C 8.875959 3.027453 11.111445 1.403597 9.068092 27 C 7.962975 3.775645 9.769024 1.403002 7.723610 28 C 9.909561 4.410574 12.216891 2.425810 9.887922 29 C 9.097821 4.957812 11.004252 2.426500 8.666001 30 C 10.014910 5.218359 12.173937 2.803508 9.709333 31 C 11.239035 6.623367 13.444694 4.232220 10.783100 32 H 4.948815 4.211851 4.842889 5.688367 6.038125 33 H 3.201366 3.827126 6.131858 4.655231 3.871179 34 H 2.647872 4.617077 5.108001 6.059213 4.138346 35 H 6.405393 4.869980 5.727034 4.902407 6.523163 36 H 6.149082 5.780321 4.316532 6.399342 6.580881 37 H 7.006869 4.631051 5.933455 5.357692 7.591042 38 H 3.673297 5.670861 5.127144 5.626276 3.135981 39 H 4.678119 7.286829 3.372964 7.431635 4.272266 40 H 5.053586 8.514557 2.162706 9.986435 6.339873 41 H 5.768424 9.440405 2.145508 9.847850 5.537106 42 H 1.081162 6.954365 5.161808 8.210390 3.150496 43 H 7.619496 1.080670 9.825875 2.948119 8.470584 44 H 3.136670 8.481487 6.226454 8.494951 1.081501 45 H 9.042019 2.731414 11.355072 2.165074 9.461622 46 H 7.345291 4.040798 8.863826 2.147264 6.997187 47 H 10.770262 5.070326 13.207292 3.408761 10.809743 48 H 9.412597 5.899356 11.156974 3.409737 8.752064 26 27 28 29 30 26 C 0.000000 27 C 2.414732 0.000000 28 C 1.385047 2.789125 0.000000 29 C 2.790011 1.385953 2.427631 0.000000 30 C 2.412517 2.411908 1.403143 1.402074 0.000000 31 C 3.718344 3.718636 2.452961 2.452869 1.428712 32 H 6.806980 6.144501 8.075846 7.523788 8.394696 33 H 5.743318 4.957222 6.844261 6.197187 7.044814 34 H 7.093059 6.511957 8.311461 7.820038 8.637956 35 H 6.234588 4.700552 7.177441 5.887106 7.033336 36 H 7.688097 6.376082 8.749906 7.617050 8.724040 37 H 6.508382 5.562179 7.609026 6.813329 7.747051 38 H 6.956243 5.275504 7.811224 6.353171 7.553237 39 H 8.820650 7.034112 9.708299 8.111092 9.397432 40 H 11.155063 10.246484 12.393052 11.578545 12.592711 41 H 11.228862 9.502486 12.164536 10.583618 11.875867 42 H 9.200032 8.517666 10.313937 9.708298 10.550342 43 H 2.920942 4.320816 4.256039 5.321179 5.298891 44 H 9.627086 8.132155 10.334621 8.952058 10.029079 45 H 1.084903 3.404580 2.130651 3.874803 3.389015 46 H 3.393627 1.084162 3.873220 2.147096 3.398015 47 H 2.146764 3.873847 1.084732 3.410355 2.159679 48 H 3.874851 2.148341 3.410470 1.084847 2.158548 31 32 33 34 35 31 C 0.000000 32 H 9.795171 0.000000 33 H 8.362096 3.252308 0.000000 34 H 9.998801 2.607648 1.778886 0.000000 35 H 8.275657 3.059312 4.264000 4.748686 0.000000 36 H 10.004181 2.496553 4.716338 4.528071 1.776104 37 H 9.057015 2.474399 4.853511 4.878430 1.774154 38 H 8.720537 4.034553 2.598890 3.460270 3.490649 39 H 10.546591 4.319131 4.529164 4.580410 3.546146 40 H 13.950658 4.492132 6.149950 4.651361 6.437095 41 H 13.021185 5.805415 6.601460 6.115498 5.556400 42 H 11.820643 4.912976 3.585171 2.548352 6.841151 43 H 6.633201 5.144457 4.666672 5.397971 5.926707 44 H 11.005309 6.969280 4.765613 5.190533 7.117660 45 H 4.581618 6.837058 5.940436 7.109839 6.697344 46 H 4.597042 5.580072 4.473948 6.007553 3.846826 47 H 2.676025 8.952191 7.729914 9.149511 8.195607 48 H 2.675930 8.054116 6.690672 8.344768 6.105468 36 37 38 39 40 36 H 0.000000 37 H 1.772260 0.000000 38 H 3.991250 4.821198 0.000000 39 H 3.172874 4.713031 2.413998 0.000000 40 H 4.930862 6.132681 6.058793 4.951055 0.000000 41 H 4.522596 6.289670 4.771078 2.498628 4.300530 42 H 6.414276 7.184152 4.504728 5.346345 4.691505 43 H 6.815537 5.591892 6.665261 8.347348 9.354180 44 H 7.265481 8.336729 3.660496 4.658009 7.159932 45 H 7.995255 6.717068 7.479085 9.324093 11.191629 46 H 5.549667 4.955499 4.367846 6.017653 9.492004 47 H 9.733727 8.520466 8.840304 10.765171 13.294895 48 H 7.865676 7.229160 6.442243 8.086874 11.921160 41 42 43 44 45 41 H 0.000000 42 H 6.227929 0.000000 43 H 10.485501 7.618420 0.000000 44 H 5.806997 4.167656 9.289167 0.000000 45 H 11.665990 9.243484 2.260181 10.103708 0.000000 46 H 8.484577 7.964880 4.792647 7.380297 4.297755 47 H 13.215135 11.127013 4.704748 11.263838 2.452894 48 H 10.528184 10.112747 6.342650 8.918199 4.959619 46 47 48 46 H 0.000000 47 H 4.957948 0.000000 48 H 2.479553 4.306316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740752 0.0624868 0.0594936 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0630033277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000284 -0.000559 0.000659 Rot= 1.000000 0.000024 -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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2158 1078. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3394 2510. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20943890 A.U. after 8 cycles NFock= 8 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 0.000017168 0.000015320 0.000045548 2 9 -0.000034986 0.000011904 0.000031643 3 9 0.000057728 0.000010918 0.000011356 4 8 0.000064664 -0.000053996 0.000025557 5 7 -0.000112767 -0.000102413 -0.000161443 6 7 -0.000080500 0.000032516 -0.000004802 7 7 0.000063015 0.000080613 0.000035326 8 7 0.000019927 -0.000034433 0.000052952 9 7 0.000067596 0.000021551 0.000012111 10 6 0.000002073 0.000118408 -0.000068107 11 6 0.000022357 -0.000127269 0.000070069 12 6 0.000053082 0.000040850 0.000070666 13 6 -0.000016323 -0.000044071 0.000020648 14 6 -0.000004104 -0.000042955 -0.000051694 15 6 -0.000021770 -0.000015257 -0.000040539 16 6 -0.000083083 -0.000007982 -0.000038423 17 6 -0.000066449 0.000013940 -0.000063931 18 6 0.000018555 -0.000034337 0.000064992 19 6 0.000096147 -0.000000647 0.000091275 20 6 0.000044119 0.000017768 -0.000000381 21 6 -0.000001042 0.000091715 0.000174007 22 6 0.000019795 -0.000006205 -0.000039106 23 6 -0.000096736 -0.000003793 -0.000054300 24 6 0.000027291 -0.000018292 0.000065403 25 6 -0.000011705 -0.000037993 -0.000056883 26 6 0.000051449 -0.000004782 0.000069093 27 6 0.000055281 0.000058004 -0.000192842 28 6 0.000006183 -0.000039904 0.000106967 29 6 -0.000068194 0.000006291 -0.000055042 30 6 0.000032942 0.000022730 -0.000019889 31 6 -0.000158562 -0.000040061 -0.000023495 32 1 0.000060818 0.000039051 -0.000041916 33 1 -0.000007693 0.000014039 0.000031578 34 1 -0.000013068 0.000010272 -0.000040883 35 1 0.000002367 -0.000005500 -0.000012855 36 1 0.000023718 0.000004141 0.000006324 37 1 -0.000018704 0.000016831 -0.000002829 38 1 -0.000029589 0.000025640 0.000007732 39 1 -0.000009092 0.000003805 0.000006715 40 1 -0.000018666 -0.000007361 0.000006384 41 1 -0.000015957 0.000004525 -0.000021477 42 1 0.000003479 -0.000021297 -0.000015963 43 1 0.000022666 -0.000017095 0.000005146 44 1 0.000009099 -0.000014999 -0.000001473 45 1 0.000008752 0.000013774 -0.000009208 46 1 0.000040453 0.000007720 0.000008513 47 1 -0.000004621 -0.000010697 0.000023075 48 1 -0.000017113 0.000009013 -0.000025600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192842 RMS 0.000051433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174634 RMS 0.000033104 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= -2.84D-06 DEPred=-2.75D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 4.2426D-01 6.2469D-02 Trust test= 1.03D+00 RLast= 2.08D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00314 0.00370 0.00398 0.00676 0.00741 Eigenvalues --- 0.00958 0.01141 0.01272 0.01484 0.01641 Eigenvalues --- 0.01689 0.01694 0.01710 0.01784 0.01893 Eigenvalues --- 0.01984 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02171 0.02172 0.02174 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02261 Eigenvalues --- 0.02262 0.02273 0.02385 0.02497 0.02511 Eigenvalues --- 0.02557 0.02894 0.03459 0.03861 0.04809 Eigenvalues --- 0.04923 0.05135 0.05509 0.05599 0.05679 Eigenvalues --- 0.05821 0.06642 0.07604 0.09341 0.12809 Eigenvalues --- 0.14704 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16086 0.16167 0.16898 Eigenvalues --- 0.17144 0.18455 0.18852 0.21949 0.22324 Eigenvalues --- 0.22624 0.23146 0.23331 0.23626 0.24088 Eigenvalues --- 0.24176 0.24551 0.24699 0.24946 0.24990 Eigenvalues --- 0.24999 0.25000 0.25074 0.25131 0.25600 Eigenvalues --- 0.26905 0.27363 0.28949 0.29137 0.29980 Eigenvalues --- 0.31231 0.31545 0.32726 0.33071 0.34428 Eigenvalues --- 0.34446 0.34511 0.34622 0.34778 0.34968 Eigenvalues --- 0.35321 0.35396 0.35402 0.35474 0.35486 Eigenvalues --- 0.35544 0.35613 0.35799 0.35854 0.35995 Eigenvalues --- 0.36035 0.39481 0.41134 0.41585 0.42290 Eigenvalues --- 0.42850 0.42957 0.44883 0.45399 0.46115 Eigenvalues --- 0.46505 0.46662 0.47359 0.47484 0.47627 Eigenvalues --- 0.47798 0.48027 0.48513 0.50141 0.51984 Eigenvalues --- 0.52683 0.53263 0.55486 0.56737 0.59952 Eigenvalues --- 0.62088 0.64797 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.46411564D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52358 -0.08340 -0.18922 -0.11811 -0.03657 RFO-DIIS coefs: -0.04034 -0.05592 Iteration 1 RMS(Cart)= 0.00428568 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30669 0.00005 -0.00087 0.00058 -0.00029 3.30640 R2 3.23547 0.00001 -0.00010 0.00017 0.00007 3.23554 R3 2.55508 0.00002 -0.00033 0.00025 -0.00008 2.55500 R4 2.53438 -0.00006 0.00043 -0.00039 0.00004 2.53442 R5 2.65707 -0.00002 0.00046 -0.00031 0.00015 2.65722 R6 1.84687 0.00003 0.00014 -0.00004 0.00011 1.84698 R7 2.55398 0.00001 0.00005 0.00001 0.00006 2.55404 R8 2.73977 -0.00001 0.00049 -0.00037 0.00013 2.73989 R9 2.53596 0.00006 -0.00033 0.00029 -0.00004 2.53592 R10 2.45490 0.00000 0.00028 -0.00020 0.00007 2.45498 R11 2.60291 0.00008 -0.00022 0.00022 0.00000 2.60291 R12 2.50148 -0.00003 0.00001 -0.00007 -0.00005 2.50143 R13 2.50295 -0.00003 0.00025 -0.00025 0.00000 2.50295 R14 2.55771 0.00006 -0.00018 0.00017 -0.00001 2.55769 R15 2.19845 0.00006 -0.00005 0.00003 -0.00001 2.19844 R16 2.95141 0.00014 -0.00067 0.00091 0.00025 2.95166 R17 2.92385 0.00006 -0.00019 0.00019 -0.00000 2.92384 R18 2.90053 0.00014 -0.00044 0.00069 0.00025 2.90078 R19 2.89339 0.00006 -0.00020 0.00034 0.00014 2.89353 R20 2.84568 0.00002 0.00005 0.00005 0.00010 2.84579 R21 2.06781 -0.00008 0.00014 -0.00022 -0.00008 2.06774 R22 2.06539 -0.00000 0.00001 0.00001 0.00003 2.06542 R23 2.05956 -0.00004 0.00015 -0.00018 -0.00002 2.05954 R24 2.63795 0.00007 0.00013 0.00008 0.00022 2.63817 R25 2.63993 0.00009 -0.00035 0.00031 -0.00004 2.63989 R26 2.06163 0.00001 -0.00005 0.00002 -0.00003 2.06160 R27 2.06551 -0.00003 0.00009 -0.00013 -0.00003 2.06548 R28 2.06575 -0.00002 0.00005 -0.00008 -0.00003 2.06572 R29 2.61805 -0.00006 0.00011 -0.00019 -0.00008 2.61797 R30 2.63017 -0.00002 0.00021 -0.00013 0.00008 2.63025 R31 2.04866 -0.00001 0.00001 -0.00002 -0.00000 2.04865 R32 2.59607 -0.00003 0.00015 -0.00015 0.00000 2.59608 R33 2.77808 0.00005 -0.00007 0.00020 0.00013 2.77820 R34 2.62114 0.00006 -0.00014 0.00022 0.00008 2.62122 R35 2.04736 0.00002 -0.00004 0.00007 0.00003 2.04738 R36 2.61965 0.00002 -0.00020 0.00011 -0.00009 2.61956 R37 2.04869 0.00003 -0.00009 0.00011 0.00002 2.04871 R38 2.04310 -0.00001 0.00004 -0.00003 0.00002 2.04312 R39 2.04217 0.00002 -0.00006 0.00008 0.00002 2.04219 R40 2.65241 0.00005 -0.00002 0.00007 0.00005 2.65246 R41 2.65129 0.00017 -0.00036 0.00055 0.00019 2.65148 R42 2.04374 -0.00001 0.00003 -0.00002 0.00001 2.04375 R43 2.61736 -0.00006 0.00005 -0.00018 -0.00013 2.61723 R44 2.05017 -0.00001 0.00004 -0.00001 0.00002 2.05019 R45 2.61907 -0.00009 0.00020 -0.00028 -0.00007 2.61900 R46 2.04877 -0.00004 0.00008 -0.00014 -0.00006 2.04871 R47 2.65156 0.00012 -0.00019 0.00034 0.00015 2.65171 R48 2.04985 0.00001 -0.00002 0.00005 0.00003 2.04988 R49 2.64954 0.00005 -0.00012 0.00013 0.00001 2.64954 R50 2.05006 0.00002 -0.00006 0.00011 0.00006 2.05012 R51 2.69987 -0.00008 0.00017 -0.00023 -0.00006 2.69981 A1 1.56324 0.00002 0.00015 -0.00001 0.00014 1.56338 A2 1.87017 -0.00004 -0.00048 -0.00008 -0.00056 1.86961 A3 2.09744 0.00003 0.00039 -0.00017 0.00023 2.09766 A4 1.91014 0.00004 -0.00014 0.00030 0.00017 1.91031 A5 2.27507 -0.00007 -0.00021 -0.00009 -0.00030 2.27477 A6 1.95661 0.00001 -0.00019 0.00024 0.00005 1.95666 A7 1.79364 -0.00002 0.00014 -0.00016 -0.00002 1.79362 A8 1.79174 0.00002 -0.00006 0.00031 0.00025 1.79199 A9 1.87373 -0.00003 -0.00032 0.00012 -0.00019 1.87354 A10 1.90481 0.00002 -0.00023 -0.00018 -0.00041 1.90441 A11 1.93125 0.00001 0.00018 -0.00001 0.00017 1.93141 A12 1.91919 -0.00001 0.00055 -0.00038 0.00018 1.91936 A13 1.90842 0.00003 -0.00004 0.00020 0.00016 1.90858 A14 1.92577 -0.00002 -0.00014 0.00024 0.00009 1.92586 A15 1.94240 0.00001 -0.00018 0.00028 0.00009 1.94249 A16 1.97238 0.00000 0.00015 -0.00013 0.00002 1.97240 A17 1.85477 -0.00001 0.00037 -0.00031 0.00006 1.85482 A18 1.92002 -0.00000 0.00027 -0.00007 0.00019 1.92022 A19 1.89869 0.00000 -0.00041 0.00035 -0.00006 1.89863 A20 1.87180 -0.00000 -0.00021 -0.00012 -0.00033 1.87147 A21 1.94707 0.00006 0.00014 -0.00006 0.00008 1.94715 A22 1.89173 -0.00002 0.00010 -0.00003 0.00007 1.89180 A23 1.87746 -0.00004 -0.00020 -0.00008 -0.00028 1.87718 A24 1.89578 0.00000 0.00009 0.00004 0.00014 1.89592 A25 1.94550 -0.00002 -0.00000 -0.00002 -0.00002 1.94548 A26 1.90527 0.00001 -0.00014 0.00015 0.00001 1.90528 A27 2.14803 0.00005 -0.00062 0.00049 -0.00013 2.14790 A28 2.10600 -0.00001 0.00037 -0.00025 0.00012 2.10612 A29 2.02915 -0.00004 0.00025 -0.00024 0.00001 2.02916 A30 1.92612 0.00002 0.00018 -0.00010 0.00008 1.92620 A31 1.93101 -0.00000 -0.00010 0.00008 -0.00002 1.93099 A32 1.91978 -0.00001 0.00005 -0.00007 -0.00002 1.91977 A33 1.89939 -0.00001 -0.00010 0.00008 -0.00003 1.89936 A34 1.89616 -0.00000 -0.00005 0.00007 0.00002 1.89619 A35 1.89059 -0.00000 0.00002 -0.00006 -0.00004 1.89055 A36 1.98178 -0.00003 0.00015 -0.00022 -0.00007 1.98171 A37 2.10828 0.00004 -0.00017 0.00027 0.00010 2.10838 A38 2.19274 -0.00001 0.00004 -0.00006 -0.00003 2.19270 A39 2.08296 0.00004 -0.00010 0.00021 0.00010 2.08306 A40 2.04199 -0.00006 0.00034 -0.00037 -0.00003 2.04196 A41 2.15823 0.00002 -0.00023 0.00016 -0.00008 2.15816 A42 2.13451 0.00002 -0.00008 0.00011 0.00003 2.13454 A43 2.05659 -0.00001 0.00042 -0.00035 0.00007 2.05666 A44 2.09206 -0.00001 -0.00033 0.00024 -0.00010 2.09196 A45 2.00038 -0.00000 0.00006 -0.00005 0.00001 2.00039 A46 2.07730 0.00007 -0.00010 0.00026 0.00016 2.07746 A47 2.20550 -0.00007 0.00004 -0.00021 -0.00017 2.20533 A48 2.04870 0.00001 -0.00005 0.00007 0.00002 2.04871 A49 2.11030 0.00001 -0.00007 0.00011 0.00004 2.11034 A50 2.12418 -0.00001 0.00012 -0.00018 -0.00006 2.12413 A51 2.06647 -0.00000 -0.00012 0.00006 -0.00006 2.06641 A52 2.12105 0.00001 -0.00017 0.00017 -0.00000 2.12105 A53 2.09567 -0.00000 0.00028 -0.00022 0.00006 2.09573 A54 1.92724 -0.00004 0.00014 -0.00039 -0.00026 1.92698 A55 2.14425 0.00001 0.00013 0.00003 0.00015 2.14441 A56 2.21166 0.00004 -0.00026 0.00037 0.00011 2.21177 A57 1.92275 0.00000 -0.00018 0.00005 -0.00013 1.92261 A58 2.10630 0.00001 -0.00007 0.00015 0.00008 2.10638 A59 2.25412 -0.00001 0.00025 -0.00020 0.00005 2.25417 A60 2.06897 0.00000 -0.00019 0.00011 -0.00008 2.06889 A61 2.08490 -0.00000 -0.00005 0.00005 0.00001 2.08491 A62 2.12931 -0.00000 0.00023 -0.00016 0.00007 2.12938 A63 2.12530 -0.00009 0.00028 -0.00043 -0.00015 2.12515 A64 2.08587 0.00005 -0.00006 0.00018 0.00012 2.08599 A65 2.07202 0.00003 -0.00022 0.00026 0.00003 2.07205 A66 2.00197 0.00000 -0.00007 -0.00007 -0.00014 2.00184 A67 2.12303 -0.00002 0.00008 -0.00011 -0.00003 2.12300 A68 2.15817 0.00002 -0.00001 0.00018 0.00017 2.15834 A69 2.10993 -0.00003 0.00012 -0.00016 -0.00004 2.10988 A70 2.10111 0.00002 0.00002 0.00009 0.00011 2.10122 A71 2.07212 0.00000 -0.00014 0.00008 -0.00006 2.07206 A72 2.11054 -0.00000 0.00011 -0.00010 0.00001 2.11055 A73 2.07396 0.00002 0.00009 -0.00001 0.00008 2.07403 A74 2.09868 -0.00001 -0.00020 0.00012 -0.00008 2.09860 A75 2.09132 -0.00003 0.00013 -0.00012 0.00000 2.09133 A76 2.09870 -0.00001 -0.00003 -0.00005 -0.00008 2.09862 A77 2.09315 0.00004 -0.00010 0.00018 0.00008 2.09323 A78 2.09066 -0.00005 0.00013 -0.00020 -0.00007 2.09059 A79 2.09980 0.00001 -0.00009 0.00004 -0.00005 2.09976 A80 2.09272 0.00004 -0.00004 0.00016 0.00011 2.09284 A81 2.09189 0.00007 -0.00026 0.00033 0.00007 2.09196 A82 2.09506 -0.00002 0.00019 -0.00015 0.00004 2.09510 A83 2.09623 -0.00005 0.00007 -0.00018 -0.00011 2.09612 A84 3.14248 -0.00009 0.00053 -0.00476 -0.00423 3.13825 A85 3.14154 -0.00002 0.00017 -0.00111 -0.00094 3.14060 D1 0.00698 -0.00002 0.00016 -0.00069 -0.00053 0.00645 D2 3.12003 -0.00002 0.00072 -0.00113 -0.00041 3.11962 D3 -0.00449 0.00001 0.00001 0.00043 0.00044 -0.00405 D4 3.13136 0.00001 0.00012 0.00067 0.00079 3.13216 D5 -2.80083 0.00001 -0.00447 0.00077 -0.00370 -2.80453 D6 -0.72132 -0.00001 -0.00412 0.00029 -0.00382 -0.72514 D7 1.40097 -0.00002 -0.00433 0.00046 -0.00387 1.39710 D8 3.11002 -0.00001 0.00124 0.00030 0.00154 3.11156 D9 0.00007 -0.00004 -0.00004 -0.00115 -0.00119 -0.00112 D10 -0.98507 -0.00002 0.00441 -0.00090 0.00351 -0.98156 D11 1.10142 0.00001 0.00467 -0.00090 0.00377 1.10519 D12 -3.12380 -0.00001 0.00445 -0.00079 0.00367 -3.12014 D13 2.11737 0.00003 0.00600 0.00091 0.00691 2.12427 D14 -2.07933 0.00006 0.00626 0.00091 0.00717 -2.07217 D15 -0.02137 0.00004 0.00604 0.00102 0.00707 -0.01430 D16 -0.00508 0.00003 0.00017 0.00078 0.00095 -0.00413 D17 -3.13838 0.00001 -0.00011 0.00041 0.00029 -3.13809 D18 -3.11078 -0.00001 -0.00130 -0.00087 -0.00216 -3.11294 D19 0.03910 -0.00003 -0.00158 -0.00124 -0.00283 0.03628 D20 -0.00737 0.00002 -0.00028 0.00075 0.00047 -0.00690 D21 -3.11879 0.00002 -0.00087 0.00120 0.00033 -3.11846 D22 0.00386 -0.00001 0.00029 -0.00041 -0.00012 0.00374 D23 -3.13352 -0.00001 -0.00009 -0.00042 -0.00051 -3.13403 D24 0.00501 0.00004 -0.00011 0.00120 0.00109 0.00610 D25 -3.14106 0.00002 0.00006 0.00046 0.00052 -3.14054 D26 0.00755 -0.00001 -0.00022 -0.00004 -0.00026 0.00729 D27 3.14046 0.00001 0.00008 0.00035 0.00043 3.14089 D28 -0.00795 -0.00002 0.00021 -0.00075 -0.00054 -0.00850 D29 3.13822 0.00000 0.00004 0.00000 0.00004 3.13826 D30 -0.92281 -0.00001 -0.00017 0.00007 -0.00010 -0.92290 D31 1.24778 -0.00001 0.00015 0.00010 0.00025 1.24803 D32 -2.98720 -0.00001 0.00021 -0.00031 -0.00010 -2.98731 D33 -2.99307 -0.00001 -0.00002 0.00042 0.00041 -2.99266 D34 -0.82248 -0.00001 0.00030 0.00045 0.00075 -0.82173 D35 1.22572 -0.00001 0.00036 0.00004 0.00040 1.22612 D36 1.17316 0.00000 -0.00016 0.00024 0.00008 1.17324 D37 -2.93944 0.00000 0.00015 0.00027 0.00042 -2.93902 D38 -0.89124 -0.00000 0.00021 -0.00014 0.00007 -0.89117 D39 1.15618 0.00004 -0.00000 0.00037 0.00036 1.15654 D40 -0.92791 0.00001 -0.00027 0.00041 0.00014 -0.92777 D41 -3.02779 0.00001 -0.00016 0.00021 0.00005 -3.02774 D42 -3.07597 0.00000 -0.00020 0.00019 -0.00001 -3.07598 D43 1.12313 -0.00002 -0.00047 0.00024 -0.00023 1.12290 D44 -0.97675 -0.00002 -0.00036 0.00003 -0.00032 -0.97707 D45 -0.96943 0.00003 0.00002 0.00034 0.00036 -0.96906 D46 -3.05351 0.00001 -0.00025 0.00039 0.00014 -3.05337 D47 1.12979 0.00000 -0.00014 0.00019 0.00005 1.12984 D48 -3.10052 0.00001 -0.00130 0.00107 -0.00023 -3.10075 D49 0.04668 -0.00000 -0.00079 0.00025 -0.00054 0.04613 D50 1.12234 0.00003 -0.00099 0.00081 -0.00018 1.12216 D51 -2.01364 0.00001 -0.00049 -0.00002 -0.00050 -2.01415 D52 -0.99063 0.00003 -0.00156 0.00100 -0.00056 -0.99119 D53 2.15657 0.00002 -0.00106 0.00017 -0.00088 2.15569 D54 1.12652 0.00000 -0.00004 0.00076 0.00072 1.12724 D55 -0.97666 -0.00000 0.00004 0.00068 0.00071 -0.97594 D56 -3.06475 0.00001 0.00004 0.00075 0.00079 -3.06396 D57 -1.07332 -0.00000 -0.00029 0.00078 0.00048 -1.07284 D58 3.10669 -0.00001 -0.00021 0.00069 0.00048 3.10717 D59 1.01860 0.00000 -0.00021 0.00076 0.00055 1.01915 D60 -3.11890 0.00000 0.00005 0.00076 0.00080 -3.11810 D61 1.06111 -0.00000 0.00013 0.00067 0.00080 1.06191 D62 -1.02698 0.00001 0.00013 0.00075 0.00087 -1.02611 D63 1.93383 -0.00001 -0.00223 -0.00005 -0.00228 1.93155 D64 -1.23996 -0.00001 -0.00159 -0.00055 -0.00214 -1.24210 D65 -2.16660 0.00000 -0.00216 0.00016 -0.00200 -2.16859 D66 0.94279 0.00000 -0.00152 -0.00033 -0.00185 0.94094 D67 -0.10434 -0.00000 -0.00263 0.00047 -0.00215 -0.10650 D68 3.00505 -0.00000 -0.00199 -0.00002 -0.00201 3.00304 D69 -0.00080 0.00001 -0.00025 0.00005 -0.00020 -0.00100 D70 -3.14130 -0.00001 -0.00001 -0.00024 -0.00026 -3.14156 D71 3.13541 0.00002 -0.00074 0.00084 0.00011 3.13552 D72 -0.00509 0.00001 -0.00050 0.00055 0.00005 -0.00504 D73 3.14074 0.00000 -0.00000 0.00019 0.00018 3.14092 D74 0.00755 0.00001 0.00019 -0.00000 0.00019 0.00774 D75 0.00439 -0.00001 0.00047 -0.00059 -0.00011 0.00427 D76 -3.12880 -0.00001 0.00067 -0.00078 -0.00011 -3.12891 D77 -3.13835 -0.00002 0.00042 -0.00045 -0.00003 -3.13838 D78 0.00322 -0.00001 0.00024 -0.00031 -0.00007 0.00315 D79 0.00217 -0.00000 0.00019 -0.00016 0.00003 0.00220 D80 -3.13944 0.00000 0.00001 -0.00003 -0.00002 -3.13946 D81 -0.00090 0.00000 -0.00014 0.00024 0.00010 -0.00080 D82 -3.14103 0.00000 -0.00010 0.00012 0.00002 -3.14101 D83 3.13212 0.00000 -0.00034 0.00044 0.00010 3.13221 D84 -0.00801 0.00000 -0.00030 0.00032 0.00001 -0.00800 D85 0.00146 -0.00000 -0.00016 -0.00012 -0.00028 0.00118 D86 -3.13377 -0.00001 -0.00029 -0.00039 -0.00068 -3.13444 D87 3.13848 -0.00000 0.00025 -0.00011 0.00014 3.13862 D88 0.00325 -0.00001 0.00013 -0.00038 -0.00025 0.00300 D89 -3.03906 -0.00002 -0.00330 -0.00109 -0.00439 -3.04345 D90 0.10298 -0.00002 -0.00325 -0.00102 -0.00427 0.09871 D91 0.10729 -0.00002 -0.00373 -0.00110 -0.00483 0.10246 D92 -3.03386 -0.00002 -0.00368 -0.00103 -0.00471 -3.03857 D93 -3.14145 -0.00000 0.00007 0.00001 0.00008 -3.14137 D94 0.00169 -0.00000 0.00018 -0.00022 -0.00004 0.00164 D95 0.00017 -0.00000 0.00025 -0.00012 0.00013 0.00029 D96 -3.13988 -0.00001 0.00036 -0.00035 0.00000 -3.13988 D97 3.14086 -0.00000 -0.00009 -0.00005 -0.00014 3.14071 D98 -0.00229 0.00000 -0.00020 0.00018 -0.00002 -0.00231 D99 -0.00218 -0.00000 -0.00013 0.00006 -0.00006 -0.00224 D100 3.13786 0.00000 -0.00024 0.00030 0.00006 3.13792 D101 -3.13619 -0.00000 -0.00010 -0.00005 -0.00015 -3.13634 D102 0.01304 -0.00001 -0.00028 -0.00016 -0.00044 0.01259 D103 0.00496 -0.00000 -0.00014 -0.00012 -0.00027 0.00470 D104 -3.12900 -0.00001 -0.00033 -0.00023 -0.00056 -3.12956 D105 3.13730 0.00000 0.00005 0.00004 0.00010 3.13740 D106 -0.00226 0.00000 0.00007 -0.00000 0.00006 -0.00220 D107 -0.00387 0.00000 0.00010 0.00012 0.00021 -0.00365 D108 3.13976 0.00000 0.00011 0.00007 0.00018 3.13994 D109 -0.00269 0.00000 0.00010 0.00005 0.00015 -0.00254 D110 -3.14053 -0.00000 -0.00003 -0.00001 -0.00003 -3.14056 D111 3.13139 0.00001 0.00028 0.00016 0.00044 3.13183 D112 -0.00644 0.00000 0.00016 0.00010 0.00026 -0.00619 D113 0.00051 -0.00000 -0.00000 -0.00004 -0.00004 0.00047 D114 -3.13971 -0.00000 -0.00005 -0.00001 -0.00006 -3.13977 D115 3.14004 -0.00000 -0.00002 0.00001 -0.00001 3.14003 D116 -0.00018 0.00000 -0.00007 0.00004 -0.00002 -0.00021 D117 -0.00076 0.00000 0.00000 0.00003 0.00003 -0.00073 D118 -3.14084 -0.00000 -0.00004 -0.00005 -0.00009 -3.14093 D119 3.13709 0.00000 0.00012 0.00009 0.00021 3.13730 D120 -0.00299 0.00000 0.00008 0.00001 0.00009 -0.00290 D121 0.00184 -0.00000 -0.00005 -0.00003 -0.00008 0.00176 D122 -3.14126 0.00000 -0.00001 0.00005 0.00004 -3.14123 D123 -3.14112 -0.00000 0.00000 -0.00007 -0.00006 -3.14118 D124 -0.00104 0.00000 0.00004 0.00002 0.00005 -0.00098 Item Value Threshold Converged? Maximum Force 0.000175 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.023634 0.000006 NO RMS Displacement 0.004284 0.000004 NO Predicted change in Energy=-1.203679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751351 -1.706330 2.573212 2 9 0 -3.567551 -1.131982 1.739557 3 9 0 -7.011440 -1.118858 -1.427803 4 8 0 -0.872384 0.275237 -1.263416 5 7 0 -2.124211 2.044729 0.710801 6 7 0 1.548962 -1.020184 0.236977 7 7 0 -1.814900 2.736580 -0.408274 8 7 0 -3.477085 3.766481 0.713168 9 7 0 8.652601 0.955191 -1.662197 10 6 0 -1.560285 -0.214635 -0.139119 11 6 0 -0.887755 -1.564768 0.266508 12 6 0 -1.434521 0.806547 1.016432 13 6 0 -3.037735 -0.462602 -0.473725 14 6 0 -0.807073 -2.525359 -0.923154 15 6 0 0.477376 -1.382758 0.875687 16 6 0 -3.968218 -0.904944 0.468353 17 6 0 -3.519583 -0.255831 -1.768558 18 6 0 2.651436 -0.969314 1.061111 19 6 0 -5.303942 -1.132642 0.179838 20 6 0 -4.851819 -0.470737 -2.109526 21 6 0 -3.116276 2.670213 1.363032 22 6 0 2.404473 -1.310153 2.368829 23 6 0 -5.722861 -0.906008 -1.122914 24 6 0 3.946998 -0.565720 0.495422 25 6 0 -2.656733 3.757107 -0.363320 26 6 0 5.128322 -0.605376 1.252429 27 6 0 4.013636 -0.127205 -0.835726 28 6 0 6.338268 -0.215051 0.703022 29 6 0 5.218648 0.264768 -1.397029 30 6 0 6.390753 0.224040 -0.628698 31 6 0 7.636536 0.626982 -1.200351 32 1 0 -1.528822 -2.008104 1.034464 33 1 0 -0.375930 1.030482 1.170789 34 1 0 -1.856137 0.415287 1.942148 35 1 0 -0.153477 -2.118379 -1.696044 36 1 0 -1.798675 -2.692046 -1.351638 37 1 0 -0.406479 -3.489312 -0.598720 38 1 0 -1.069563 1.230354 -1.327755 39 1 0 -2.816006 0.076242 -2.523528 40 1 0 -5.988651 -1.474353 0.946797 41 1 0 -5.212238 -0.306755 -3.118758 42 1 0 -3.531183 2.302867 2.291385 43 1 0 3.087373 -1.344430 3.205693 44 1 0 -2.669428 4.516408 -1.133357 45 1 0 5.109864 -0.950465 2.280834 46 1 0 3.102572 -0.097317 -1.422587 47 1 0 7.245033 -0.250823 1.297310 48 1 0 5.258356 0.603742 -2.426825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435964 0.000000 3 F 8.752952 4.678965 0.000000 4 O 4.613332 4.273411 6.297502 0.000000 5 N 5.080145 3.637728 6.202170 2.931843 0.000000 6 N 2.562219 5.333756 8.721336 3.129251 4.807328 7 N 5.934167 4.759279 6.550410 2.770887 1.351539 8 N 7.161780 5.005657 6.398590 4.783319 2.189681 9 N 9.351584 12.855362 15.802493 9.557546 11.088638 10 C 3.863360 2.898287 5.673924 1.406139 2.478931 11 C 2.833301 3.088444 6.369383 2.393015 3.841184 12 C 3.676432 2.971636 6.386195 2.407487 1.449889 13 C 5.018751 2.372212 4.138993 2.420075 2.919646 14 C 3.914597 4.080658 6.381777 2.821946 5.028953 15 C 1.749672 4.143742 7.839520 3.024328 4.306171 16 C 5.229434 1.352050 3.591986 3.738454 3.487078 17 C 6.260654 3.616188 3.613031 2.746792 3.658806 18 C 2.537708 6.257999 9.979390 4.401095 5.658090 19 C 6.536355 2.334047 2.345261 4.868657 4.526400 20 C 7.406095 4.111208 2.355583 4.136216 4.660649 21 C 5.964663 3.847351 6.108856 4.203474 1.341950 22 C 1.712174 6.007728 10.154330 5.142417 5.874800 23 C 7.497819 3.590288 1.341155 4.994218 5.001964 24 C 3.978738 7.637864 11.139664 5.198765 6.612142 25 C 7.077245 5.399525 6.623566 4.014660 2.090347 26 C 4.702599 8.725412 12.442713 6.566081 7.740520 27 C 4.975640 8.069452 11.085406 4.921186 6.691952 28 C 6.077430 10.002021 13.548874 7.490044 8.759008 29 C 6.293232 9.433259 12.308144 6.092506 7.844029 30 C 6.766196 10.325466 13.492988 7.290998 8.809869 31 C 8.190841 11.716167 14.753402 8.516420 10.046626 32 H 2.767310 2.328339 6.075575 3.305269 4.109100 33 H 3.275315 3.896947 7.443275 2.596578 2.072867 34 H 3.420306 2.316036 6.347229 3.356043 2.059893 35 H 4.383496 4.942898 6.935608 2.536413 5.196938 36 H 4.783170 3.888214 5.445516 3.109754 5.176550 37 H 3.818475 4.584421 7.066253 3.851067 5.940628 38 H 5.211275 4.607491 6.390204 0.977379 2.435405 39 H 6.471503 4.494276 4.497837 2.324898 3.848948 40 H 6.937339 2.570489 2.609828 5.841430 5.231972 41 H 8.361921 5.195115 2.599224 4.755560 5.452605 42 H 5.873090 3.479084 6.136184 4.880277 2.131772 43 H 2.447039 6.817823 11.113334 6.186754 6.698619 44 H 8.010171 6.400357 7.120112 4.608017 3.131673 45 H 4.433221 8.696175 12.677079 7.060547 7.985489 46 H 4.907501 7.453874 10.165472 3.995548 6.038127 47 H 6.776011 10.857440 14.540521 8.527984 9.664176 48 H 7.116874 9.913028 12.430337 6.248793 8.150058 6 7 8 9 10 6 N 0.000000 7 N 5.083816 0.000000 8 N 6.957016 2.254149 0.000000 9 N 7.613846 10.691783 12.675764 0.000000 10 C 3.233848 2.974381 4.499977 10.391886 0.000000 11 C 2.497005 4.451575 5.943598 10.054277 1.561951 12 C 3.584085 2.428889 3.609051 10.437776 1.547231 13 C 4.674803 3.425547 4.414395 11.835816 1.535027 14 C 3.026938 5.382268 7.028069 10.106722 2.553720 15 C 1.299117 4.885901 6.494524 8.873621 2.558594 16 C 5.523232 4.320411 4.703547 12.933847 2.577536 17 C 5.504230 3.702816 4.726496 12.232740 2.548650 18 C 1.377401 5.986726 7.752909 6.865428 4.443949 19 C 6.854065 5.243107 5.255782 14.231558 3.867744 20 C 6.839441 4.733288 5.273661 13.586858 3.844774 21 C 6.054047 2.198979 1.324503 12.271910 3.605539 22 C 2.315334 6.472361 7.943938 7.773033 4.817600 23 C 7.398767 5.389928 5.499714 14.505474 4.332770 24 C 2.454365 6.702337 8.598395 5.395478 5.554824 25 C 6.393023 1.323699 1.353474 11.723431 4.126402 26 C 3.743665 7.882571 9.667314 4.832283 6.842992 27 C 2.832442 6.508134 8.583168 4.834731 5.617963 28 C 4.878821 8.741924 10.592160 3.509966 7.943320 29 C 4.217544 7.520524 9.608886 3.512695 6.911302 30 C 5.073503 8.584532 10.569945 2.592037 7.978166 31 C 6.468201 9.716348 11.706006 1.163362 9.296023 32 H 3.329373 4.967429 6.102851 10.941410 2.143552 33 H 2.963519 2.734016 4.160802 9.462866 2.160757 34 H 4.069752 3.303722 3.920251 11.122786 2.194539 35 H 2.800160 5.290492 7.175113 9.327110 2.833261 36 H 4.065156 5.510008 6.985203 11.073750 2.768502 37 H 3.258639 6.386051 7.987252 10.146503 3.502287 38 H 3.790776 1.915643 4.048884 9.731806 1.934336 39 H 5.279724 3.543150 4.952886 11.534443 2.710508 40 H 7.584571 6.081807 5.816261 15.069034 4.730384 41 H 7.581805 5.305706 5.855395 13.998137 4.714181 42 H 6.408676 3.228296 2.153105 12.879892 4.016168 43 H 3.359333 7.331280 8.684826 7.743150 5.836517 44 H 7.094116 2.103272 2.150431 11.880668 4.959987 45 H 4.106365 8.293247 9.921837 5.632939 7.133618 46 H 2.453476 5.765530 7.923527 5.654025 4.837695 47 H 5.844780 9.691026 11.464894 3.492048 8.921786 48 H 4.846915 7.658622 9.806651 3.497008 7.238592 11 12 13 14 15 11 C 0.000000 12 C 2.546463 0.000000 13 C 2.526881 2.530138 0.000000 14 C 1.531189 3.906057 3.071288 0.000000 15 C 1.505925 2.910020 3.876030 2.488208 0.000000 16 C 3.156796 3.106317 1.396057 3.815086 4.489715 17 C 3.575098 3.637623 1.396970 3.636368 4.923178 18 C 3.675844 4.455415 5.914317 4.280171 2.220777 19 C 4.438125 4.408260 2.451896 4.835089 5.828414 20 C 4.749341 4.804268 2.442706 4.689234 6.176050 21 C 4.909556 2.534104 3.632406 6.128053 5.438604 22 C 3.914505 4.587731 6.198071 4.756879 2.438943 23 C 5.073728 5.089156 2.797849 5.179496 6.531818 24 C 4.942199 5.578111 7.052402 5.334204 3.584749 25 C 5.643432 3.478983 4.238312 6.572977 6.146217 26 C 6.171357 6.717152 8.347723 6.606694 4.730491 27 C 5.225432 5.829649 7.068619 5.384981 4.124377 28 C 7.363945 7.845900 9.452801 7.683610 5.978579 29 C 6.588073 7.098097 8.339629 6.657227 5.509921 30 C 7.548371 8.017524 9.454728 7.710681 6.309755 31 C 8.922946 9.339724 10.754312 9.017129 7.720269 32 H 1.094198 2.816287 2.634393 2.149591 2.107392 33 H 2.795535 1.092973 3.466833 4.149034 2.576614 34 H 2.768782 1.089859 2.829011 4.237675 3.132984 35 H 2.167316 4.189725 3.543248 1.090953 2.748257 36 H 2.172309 4.240344 2.697485 1.093004 3.443200 37 H 2.164281 4.703189 4.012494 1.093132 2.718942 38 H 3.222955 2.409983 2.732978 3.786553 3.751871 39 H 3.767674 3.869517 2.131011 3.655863 4.952748 40 H 5.146855 5.093864 3.427745 5.608038 6.467067 41 H 5.634162 5.710550 3.427674 5.398922 7.034564 42 H 5.103572 2.874103 3.941718 6.408260 5.626418 43 H 4.948637 5.465079 7.199492 5.797300 3.498926 44 H 6.489583 4.462024 5.036000 7.286908 6.981317 45 H 6.356596 6.893096 8.614463 6.910569 4.860170 46 H 4.574840 5.229818 6.223917 4.629270 3.718343 47 H 8.302485 8.748234 10.436318 8.656812 6.874607 48 H 7.052032 7.529393 8.589343 6.988686 6.140891 16 17 18 19 20 16 C 0.000000 17 C 2.372002 0.000000 18 C 6.646452 6.826240 0.000000 19 C 1.385369 2.783700 8.005708 0.000000 20 C 2.759483 1.391868 8.160903 2.425639 0.000000 21 C 3.782592 4.304794 6.826699 4.543956 4.993629 22 C 6.662372 7.302329 1.373786 8.015164 8.568200 23 C 2.368735 2.386215 8.654642 1.387091 1.386211 24 C 7.922528 7.808423 1.470161 9.273667 9.176816 25 C 4.913897 4.338534 7.248773 5.586804 5.073687 26 C 9.135182 9.167050 2.510780 10.500504 10.532050 27 C 8.124992 7.591845 2.482484 9.426534 8.963084 28 C 10.332215 10.163050 3.780195 11.690028 11.540964 29 C 9.447030 8.761606 3.762444 10.731457 10.122397 30 C 10.477901 9.987208 4.273411 11.800857 11.360941 31 C 11.823776 11.205409 5.702069 13.132295 12.569430 32 H 2.736439 3.858824 4.307476 3.968419 4.826021 33 H 4.140510 4.491873 3.629897 5.472330 5.748714 34 H 2.894126 4.121504 4.797036 4.170034 5.116171 35 H 4.550746 3.847728 4.097534 5.569373 4.996009 36 H 3.348585 3.011726 5.347209 4.130867 3.851013 37 H 4.528089 4.638462 4.296076 5.490464 5.581700 38 H 4.023394 2.899250 4.938730 5.078046 4.220229 39 H 3.352860 1.084100 6.620856 3.867741 2.148282 40 H 2.152972 3.867073 8.655590 1.083429 3.411854 41 H 3.843538 2.165806 8.930154 3.401652 1.084131 42 H 3.715440 4.798980 7.102501 4.405000 5.367027 43 H 7.580735 8.341468 2.220357 8.922714 9.594043 44 H 5.800292 4.888815 7.951128 6.370001 5.530583 45 H 9.257361 9.557585 2.744439 10.625193 10.896812 46 H 7.363694 6.633081 2.670704 8.620276 7.992726 47 H 11.262862 11.192700 4.655444 12.629455 12.569356 48 H 9.787128 8.844456 4.629929 11.016891 10.172061 21 22 23 24 25 21 C 0.000000 22 C 6.879943 0.000000 23 C 5.075783 8.854895 0.000000 24 C 7.817535 2.538349 9.810249 0.000000 25 C 2.091126 7.665348 5.632297 7.939366 0.000000 26 C 8.872154 3.026947 11.112192 1.403623 9.069122 27 C 7.968421 3.775969 9.771816 1.403100 7.733361 28 C 9.907006 4.410091 12.218114 2.425745 9.890661 29 C 9.103574 4.957987 11.007383 2.426556 8.676786 30 C 10.016704 5.218174 12.176244 2.803445 9.716481 31 C 11.241383 6.623142 13.447287 4.232124 10.791185 32 H 4.951224 4.211707 4.843435 5.688202 6.038513 33 H 3.199246 3.826815 6.131945 4.657433 3.871697 34 H 2.647266 4.616492 5.108031 6.060674 4.138103 35 H 6.408334 4.870269 5.728557 4.901751 6.524092 36 H 6.152994 5.780826 4.317579 6.398879 6.580624 37 H 7.009367 4.632120 5.933983 5.356986 7.591419 38 H 3.674583 5.673433 5.124372 5.631673 3.135876 39 H 4.682328 7.287705 3.372883 7.434002 4.270905 40 H 5.059765 8.514322 2.162722 9.987316 6.339263 41 H 5.774239 9.441118 2.145514 9.849922 5.535162 42 H 1.081171 6.949239 5.172791 8.208378 3.150704 43 H 7.615643 1.080680 9.825950 2.948036 8.471026 44 H 3.136888 8.482841 6.223035 8.500473 1.081507 45 H 9.034437 2.730615 11.354973 2.165175 9.459007 46 H 7.354793 4.041429 8.867472 2.147374 7.010580 47 H 10.765385 5.069650 13.208067 3.408698 10.810466 48 H 9.421666 5.899656 11.160944 3.409814 8.766436 26 27 28 29 30 26 C 0.000000 27 C 2.414863 0.000000 28 C 1.384981 2.789153 0.000000 29 C 2.790150 1.385914 2.427754 0.000000 30 C 2.412531 2.411829 1.403223 1.402078 0.000000 31 C 3.718330 3.718487 2.453029 2.452766 1.428679 32 H 6.806814 6.144447 8.075642 7.523726 8.394537 33 H 5.742776 4.963329 6.844750 6.203169 7.048156 34 H 7.092258 6.516527 8.311500 7.824662 8.640430 35 H 6.235388 4.697845 7.177808 5.884600 7.032290 36 H 7.688864 6.373973 8.750255 7.614961 8.723126 37 H 6.509828 5.558539 7.609660 6.809733 7.745467 38 H 6.959959 5.284314 7.815959 6.362292 7.560270 39 H 8.822403 7.038045 9.710623 8.115430 9.400885 40 H 11.155071 10.248803 12.393474 11.581089 12.594300 41 H 11.230478 9.505853 12.166701 10.587463 11.879039 42 H 9.193711 8.521055 10.308679 9.711734 10.549561 43 H 2.920088 4.321189 4.255253 5.321362 5.298582 44 H 9.629618 8.143407 10.339129 8.964804 10.038227 45 H 1.084916 3.404764 2.130563 3.874958 3.389028 46 H 3.393744 1.084129 3.873216 2.146983 3.397891 47 H 2.146670 3.873894 1.084749 3.410503 2.159814 48 H 3.875021 2.148303 3.410656 1.084878 2.158647 31 32 33 34 35 31 C 0.000000 32 H 9.794991 0.000000 33 H 8.365687 3.252806 0.000000 34 H 10.001547 2.608419 1.778896 0.000000 35 H 8.274479 3.059315 4.264217 4.749206 0.000000 36 H 10.003101 2.496814 4.716361 4.528559 1.776059 37 H 9.055160 2.474049 4.853930 4.878874 1.774144 38 H 8.727912 4.034675 2.600731 3.460534 3.491256 39 H 10.550343 4.319797 4.529076 4.580236 3.548261 40 H 13.952476 4.492511 6.150367 4.651789 6.438062 41 H 13.024712 5.806151 6.601386 6.115352 5.558522 42 H 11.820269 4.916683 3.581944 2.547686 6.845137 43 H 6.632841 5.144313 4.666423 5.397355 5.926983 44 H 11.015671 6.969195 4.766645 5.190314 7.118078 45 H 4.581600 6.836972 5.937194 7.106698 6.699428 46 H 4.596827 5.580145 4.483024 6.014399 3.842047 47 H 2.676215 8.951964 7.728960 9.148269 8.196700 48 H 2.675913 8.054070 6.698516 8.351015 6.101797 36 37 38 39 40 36 H 0.000000 37 H 1.772209 0.000000 38 H 3.989662 4.821454 0.000000 39 H 3.173596 4.714221 2.410790 0.000000 40 H 4.931682 6.132644 6.056935 4.951079 0.000000 41 H 4.523798 6.290833 4.767825 2.498583 4.300563 42 H 6.420464 7.187894 4.506443 5.352824 4.702601 43 H 6.816070 5.592950 6.667967 8.348183 9.353807 44 H 7.264136 8.336565 3.659987 4.655012 7.157758 45 H 7.997241 6.720686 7.480856 9.324989 11.190672 46 H 5.546159 4.949528 4.379317 6.022604 9.495291 47 H 9.734740 8.522229 8.844059 10.767093 13.294747 48 H 7.862566 7.223948 6.453152 8.092153 11.924554 41 42 43 44 45 41 H 0.000000 42 H 6.237445 0.000000 43 H 10.486134 7.612097 0.000000 44 H 5.802637 4.167882 9.290723 0.000000 45 H 11.666865 9.233199 2.258549 10.102513 0.000000 46 H 8.488636 7.972527 4.793381 7.395005 4.297954 47 H 13.216974 11.119189 4.703620 11.266374 2.452706 48 H 10.532859 10.119513 6.343012 8.934863 4.959804 46 47 48 46 H 0.000000 47 H 4.957962 0.000000 48 H 2.479392 4.306547 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741342 0.0624474 0.0594792 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8330939514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000044 -0.000162 0.000166 Rot= 1.000000 -0.000039 0.000013 0.000023 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 3.89D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3545 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3545 234. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20943957 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041509 -0.000050472 0.000115200 2 9 -0.000005381 0.000019646 0.000035875 3 9 0.000069202 0.000007995 0.000009137 4 8 -0.000017466 -0.000095390 0.000022578 5 7 0.000022904 -0.000108667 -0.000096274 6 7 -0.000068279 -0.000000475 -0.000028994 7 7 -0.000042469 -0.000017724 0.000034730 8 7 -0.000085500 0.000021903 0.000037784 9 7 0.000013029 0.000028780 -0.000154933 10 6 0.000044180 0.000112147 -0.000125597 11 6 0.000010018 -0.000083041 0.000079004 12 6 0.000019543 0.000026786 0.000076923 13 6 0.000004019 -0.000055970 0.000116837 14 6 0.000003209 0.000003360 -0.000012622 15 6 0.000012432 0.000033858 -0.000123166 16 6 -0.000032950 0.000023084 -0.000098661 17 6 -0.000068643 -0.000000677 -0.000068209 18 6 0.000049349 -0.000024969 0.000041078 19 6 0.000065954 -0.000007194 0.000057697 20 6 0.000080309 0.000030375 -0.000005730 21 6 -0.000008160 0.000112268 0.000021612 22 6 -0.000035026 0.000015501 -0.000045219 23 6 -0.000132018 -0.000011036 -0.000017739 24 6 -0.000015095 -0.000000227 0.000020136 25 6 0.000049011 0.000003314 0.000051156 26 6 0.000005909 -0.000009714 0.000047914 27 6 0.000021333 0.000022467 -0.000097091 28 6 0.000086105 -0.000009851 0.000048875 29 6 -0.000057110 -0.000003917 -0.000024066 30 6 -0.000057429 0.000025707 -0.000170996 31 6 0.000002668 -0.000051476 0.000319077 32 1 0.000020251 0.000036663 -0.000035313 33 1 -0.000005492 -0.000007495 0.000015067 34 1 -0.000010189 0.000001072 -0.000016291 35 1 0.000006578 0.000000522 -0.000016296 36 1 0.000009982 0.000008580 0.000007274 37 1 -0.000010059 0.000012925 0.000002964 38 1 0.000021231 0.000024578 0.000008370 39 1 -0.000006558 -0.000003994 0.000001407 40 1 -0.000010991 -0.000002745 0.000001185 41 1 -0.000013387 0.000003134 -0.000010583 42 1 0.000012550 -0.000022585 -0.000025003 43 1 -0.000000804 -0.000010786 0.000002966 44 1 0.000000328 -0.000010984 0.000011163 45 1 0.000012057 0.000017118 -0.000023389 46 1 0.000013597 0.000001374 0.000011868 47 1 -0.000006449 -0.000005469 0.000001650 48 1 -0.000007803 0.000001701 -0.000003355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319077 RMS 0.000055088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290429 RMS 0.000032147 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= -6.74D-07 DEPred=-1.20D-06 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 4.2426D-01 5.9485D-02 Trust test= 5.60D-01 RLast= 1.98D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00333 0.00376 0.00674 0.00732 Eigenvalues --- 0.00960 0.01142 0.01272 0.01481 0.01612 Eigenvalues --- 0.01686 0.01694 0.01784 0.01807 0.01974 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02158 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02234 0.02261 0.02262 Eigenvalues --- 0.02273 0.02383 0.02473 0.02503 0.02539 Eigenvalues --- 0.02835 0.03042 0.03819 0.04787 0.04867 Eigenvalues --- 0.04930 0.05466 0.05598 0.05678 0.05834 Eigenvalues --- 0.06265 0.06608 0.07734 0.09343 0.12806 Eigenvalues --- 0.14692 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16012 0.16057 0.16092 0.16182 0.17066 Eigenvalues --- 0.17162 0.18604 0.18876 0.21954 0.22315 Eigenvalues --- 0.22601 0.23100 0.23354 0.23653 0.24120 Eigenvalues --- 0.24277 0.24561 0.24698 0.24945 0.24991 Eigenvalues --- 0.25000 0.25074 0.25101 0.25421 0.25810 Eigenvalues --- 0.26957 0.27523 0.28941 0.29284 0.30049 Eigenvalues --- 0.31549 0.31724 0.33046 0.33153 0.34418 Eigenvalues --- 0.34446 0.34508 0.34572 0.34785 0.35055 Eigenvalues --- 0.35364 0.35394 0.35404 0.35473 0.35485 Eigenvalues --- 0.35548 0.35615 0.35762 0.35852 0.35977 Eigenvalues --- 0.36196 0.39790 0.41202 0.41593 0.42284 Eigenvalues --- 0.42855 0.43075 0.44820 0.45585 0.46097 Eigenvalues --- 0.46612 0.46800 0.47313 0.47499 0.47692 Eigenvalues --- 0.47772 0.48045 0.48505 0.50117 0.52133 Eigenvalues --- 0.52691 0.53524 0.55567 0.56843 0.60291 Eigenvalues --- 0.62636 0.64921 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.99537597D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72778 0.93038 -0.30532 -0.26802 -0.09607 RFO-DIIS coefs: 0.04889 -0.02766 -0.00998 Iteration 1 RMS(Cart)= 0.00265040 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30640 0.00010 -0.00045 0.00042 -0.00003 3.30637 R2 3.23554 -0.00002 0.00008 -0.00004 0.00004 3.23558 R3 2.55500 0.00003 -0.00009 0.00009 0.00000 2.55501 R4 2.53442 -0.00007 0.00013 -0.00017 -0.00004 2.53438 R5 2.65722 -0.00005 0.00024 -0.00023 0.00001 2.65722 R6 1.84698 0.00002 0.00009 -0.00005 0.00005 1.84703 R7 2.55404 -0.00006 0.00019 -0.00022 -0.00003 2.55401 R8 2.73989 0.00001 0.00028 -0.00023 0.00005 2.73995 R9 2.53592 0.00008 -0.00022 0.00025 0.00004 2.53595 R10 2.45498 -0.00002 0.00004 -0.00004 -0.00000 2.45497 R11 2.60291 0.00005 -0.00015 0.00015 -0.00000 2.60291 R12 2.50143 0.00002 0.00000 -0.00001 -0.00000 2.50143 R13 2.50295 -0.00002 0.00015 -0.00020 -0.00004 2.50290 R14 2.55769 0.00002 -0.00017 0.00015 -0.00002 2.55767 R15 2.19844 0.00008 -0.00007 0.00007 -0.00000 2.19843 R16 2.95166 0.00006 -0.00017 0.00028 0.00012 2.95177 R17 2.92384 0.00005 -0.00006 0.00008 0.00003 2.92387 R18 2.90078 0.00004 -0.00038 0.00048 0.00010 2.90088 R19 2.89353 -0.00001 -0.00013 0.00016 0.00003 2.89355 R20 2.84579 -0.00001 0.00006 -0.00004 0.00002 2.84581 R21 2.06774 -0.00005 0.00013 -0.00017 -0.00004 2.06770 R22 2.06542 -0.00000 -0.00000 0.00001 0.00001 2.06543 R23 2.05954 -0.00001 0.00016 -0.00016 -0.00001 2.05953 R24 2.63817 -0.00003 0.00001 0.00005 0.00006 2.63823 R25 2.63989 0.00008 -0.00025 0.00025 -0.00000 2.63989 R26 2.06160 0.00001 -0.00008 0.00007 -0.00001 2.06159 R27 2.06548 -0.00001 0.00009 -0.00011 -0.00002 2.06546 R28 2.06572 -0.00001 0.00004 -0.00006 -0.00001 2.06571 R29 2.61797 -0.00003 0.00005 -0.00010 -0.00005 2.61792 R30 2.63025 -0.00004 0.00011 -0.00010 0.00001 2.63026 R31 2.04865 -0.00001 0.00002 -0.00002 -0.00000 2.04865 R32 2.59608 -0.00001 0.00006 -0.00006 0.00000 2.59608 R33 2.77820 0.00002 -0.00003 0.00009 0.00006 2.77826 R34 2.62122 0.00004 -0.00006 0.00011 0.00005 2.62127 R35 2.04738 0.00001 -0.00003 0.00004 0.00001 2.04740 R36 2.61956 0.00004 -0.00011 0.00009 -0.00002 2.61954 R37 2.04871 0.00002 -0.00006 0.00007 0.00001 2.04873 R38 2.04312 -0.00002 0.00008 -0.00008 -0.00000 2.04311 R39 2.04219 0.00000 -0.00004 0.00004 0.00000 2.04219 R40 2.65246 0.00005 -0.00009 0.00012 0.00003 2.65249 R41 2.65148 0.00007 -0.00025 0.00033 0.00008 2.65155 R42 2.04375 -0.00001 0.00006 -0.00007 -0.00001 2.04374 R43 2.61723 -0.00000 0.00001 -0.00006 -0.00005 2.61719 R44 2.05019 -0.00003 0.00007 -0.00007 0.00000 2.05019 R45 2.61900 -0.00004 0.00012 -0.00016 -0.00004 2.61896 R46 2.04871 -0.00002 0.00006 -0.00009 -0.00003 2.04868 R47 2.65171 0.00004 -0.00015 0.00020 0.00005 2.65176 R48 2.04988 -0.00000 0.00000 0.00001 0.00001 2.04989 R49 2.64954 0.00005 -0.00012 0.00013 0.00001 2.64955 R50 2.05012 0.00000 -0.00002 0.00004 0.00002 2.05015 R51 2.69981 -0.00006 0.00017 -0.00021 -0.00004 2.69978 A1 1.56338 -0.00002 0.00011 -0.00011 0.00001 1.56338 A2 1.86961 0.00002 0.00013 -0.00036 -0.00023 1.86938 A3 2.09766 0.00008 0.00035 -0.00018 0.00017 2.09784 A4 1.91031 -0.00004 -0.00027 0.00028 0.00001 1.91031 A5 2.27477 -0.00004 -0.00006 -0.00007 -0.00014 2.27463 A6 1.95666 -0.00001 0.00004 -0.00002 0.00002 1.95668 A7 1.79362 0.00001 0.00053 -0.00056 -0.00002 1.79360 A8 1.79199 -0.00007 0.00049 -0.00049 -0.00001 1.79198 A9 1.87354 -0.00005 0.00002 -0.00018 -0.00015 1.87338 A10 1.90441 0.00007 0.00008 -0.00009 -0.00001 1.90439 A11 1.93141 0.00001 0.00007 0.00005 0.00012 1.93153 A12 1.91936 -0.00002 0.00051 -0.00046 0.00005 1.91941 A13 1.90858 0.00003 -0.00034 0.00032 -0.00002 1.90856 A14 1.92586 -0.00005 -0.00032 0.00033 0.00002 1.92588 A15 1.94249 -0.00001 -0.00030 0.00025 -0.00005 1.94244 A16 1.97240 0.00002 0.00028 -0.00027 0.00000 1.97240 A17 1.85482 -0.00001 0.00027 -0.00025 0.00002 1.85484 A18 1.92022 -0.00002 0.00021 -0.00018 0.00003 1.92025 A19 1.89863 0.00001 -0.00029 0.00032 0.00003 1.89866 A20 1.87147 0.00001 -0.00020 0.00016 -0.00004 1.87143 A21 1.94715 0.00008 0.00026 -0.00014 0.00011 1.94727 A22 1.89180 -0.00000 0.00010 0.00003 0.00012 1.89193 A23 1.87718 -0.00005 -0.00013 -0.00008 -0.00021 1.87697 A24 1.89592 -0.00001 -0.00007 0.00013 0.00005 1.89598 A25 1.94548 -0.00003 -0.00014 0.00005 -0.00009 1.94539 A26 1.90528 0.00001 -0.00001 0.00002 0.00001 1.90529 A27 2.14790 0.00003 -0.00047 0.00043 -0.00003 2.14786 A28 2.10612 -0.00000 0.00026 -0.00021 0.00004 2.10616 A29 2.02916 -0.00003 0.00021 -0.00022 -0.00001 2.02915 A30 1.92620 0.00002 -0.00016 0.00017 0.00001 1.92621 A31 1.93099 -0.00001 -0.00004 0.00001 -0.00004 1.93095 A32 1.91977 -0.00002 0.00011 -0.00013 -0.00002 1.91975 A33 1.89936 -0.00000 -0.00001 0.00002 0.00001 1.89937 A34 1.89619 0.00000 0.00004 -0.00001 0.00004 1.89622 A35 1.89055 0.00001 0.00007 -0.00006 0.00000 1.89056 A36 1.98171 0.00000 -0.00001 0.00000 -0.00001 1.98170 A37 2.10838 0.00001 -0.00001 0.00007 0.00006 2.10844 A38 2.19270 -0.00002 0.00002 -0.00007 -0.00005 2.19265 A39 2.08306 -0.00000 -0.00014 0.00017 0.00003 2.08309 A40 2.04196 -0.00003 0.00030 -0.00031 -0.00001 2.04195 A41 2.15816 0.00003 -0.00016 0.00015 -0.00001 2.15814 A42 2.13454 0.00001 -0.00010 0.00012 0.00001 2.13455 A43 2.05666 -0.00000 0.00010 -0.00011 -0.00000 2.05665 A44 2.09196 -0.00001 -0.00000 -0.00001 -0.00001 2.09195 A45 2.00039 -0.00001 0.00001 -0.00002 -0.00001 2.00038 A46 2.07746 0.00002 -0.00013 0.00018 0.00004 2.07750 A47 2.20533 -0.00002 0.00013 -0.00016 -0.00003 2.20530 A48 2.04871 0.00000 -0.00001 0.00002 0.00002 2.04873 A49 2.11034 0.00001 -0.00002 0.00006 0.00003 2.11038 A50 2.12413 -0.00001 0.00003 -0.00008 -0.00005 2.12408 A51 2.06641 0.00000 -0.00002 0.00001 -0.00001 2.06640 A52 2.12105 0.00001 -0.00006 0.00007 0.00002 2.12106 A53 2.09573 -0.00001 0.00008 -0.00009 -0.00001 2.09572 A54 1.92698 0.00006 -0.00011 0.00011 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-3.07525 D43 1.12290 -0.00002 0.00062 -0.00016 0.00047 1.12337 D44 -0.97707 -0.00000 0.00077 -0.00030 0.00048 -0.97660 D45 -0.96906 0.00003 0.00056 0.00019 0.00074 -0.96832 D46 -3.05337 -0.00001 0.00033 0.00016 0.00048 -3.05289 D47 1.12984 -0.00000 0.00047 0.00002 0.00049 1.13033 D48 -3.10075 -0.00000 0.00075 0.00034 0.00110 -3.09965 D49 0.04613 -0.00001 0.00100 0.00000 0.00100 0.04714 D50 1.12216 0.00003 0.00090 0.00033 0.00123 1.12338 D51 -2.01415 0.00003 0.00114 -0.00001 0.00113 -2.01302 D52 -0.99119 0.00006 0.00069 0.00048 0.00117 -0.99002 D53 2.15569 0.00005 0.00094 0.00014 0.00108 2.15676 D54 1.12724 0.00001 0.00027 0.00012 0.00039 1.12763 D55 -0.97594 0.00000 0.00042 -0.00002 0.00040 -0.97554 D56 -3.06396 0.00001 0.00029 0.00014 0.00043 -3.06353 D57 -1.07284 0.00000 -0.00003 0.00043 0.00040 -1.07244 D58 3.10717 -0.00000 0.00011 0.00029 0.00041 3.10757 D59 1.01915 0.00001 -0.00001 0.00045 0.00044 1.01958 D60 -3.11810 -0.00000 0.00025 0.00016 0.00041 -3.11769 D61 1.06191 -0.00001 0.00040 0.00002 0.00042 1.06232 D62 -1.02611 -0.00000 0.00027 0.00018 0.00045 -1.02567 D63 1.93155 0.00001 -0.00097 0.00014 -0.00084 1.93071 D64 -1.24210 0.00001 -0.00085 0.00005 -0.00080 -1.24290 D65 -2.16859 -0.00000 -0.00099 0.00012 -0.00087 -2.16946 D66 0.94094 -0.00001 -0.00087 0.00003 -0.00084 0.94010 D67 -0.10650 0.00001 -0.00133 0.00050 -0.00084 -0.10733 D68 3.00304 0.00000 -0.00121 0.00041 -0.00080 3.00224 D69 -0.00100 0.00001 0.00008 -0.00008 0.00000 -0.00100 D70 -3.14156 -0.00000 -0.00001 -0.00005 -0.00007 3.14156 D71 3.13552 0.00002 -0.00015 0.00025 0.00010 3.13561 D72 -0.00504 0.00001 -0.00025 0.00028 0.00002 -0.00501 D73 3.14092 0.00000 -0.00010 0.00015 0.00006 3.14098 D74 0.00774 0.00001 0.00009 -0.00001 0.00009 0.00783 D75 0.00427 -0.00001 0.00014 -0.00017 -0.00003 0.00424 D76 -3.12891 -0.00000 0.00033 -0.00033 -0.00000 -3.12891 D77 -3.13838 -0.00002 0.00008 -0.00015 -0.00008 -3.13846 D78 0.00315 -0.00001 -0.00000 -0.00007 -0.00007 0.00307 D79 0.00220 -0.00000 0.00017 -0.00018 -0.00001 0.00219 D80 -3.13946 0.00000 0.00009 -0.00010 -0.00001 -3.13947 D81 -0.00080 0.00000 0.00004 -0.00002 0.00002 -0.00078 D82 -3.14101 0.00000 -0.00005 0.00007 0.00002 -3.14099 D83 3.13221 -0.00000 -0.00015 0.00015 -0.00001 3.13221 D84 -0.00800 -0.00000 -0.00025 0.00024 -0.00001 -0.00801 D85 0.00118 0.00001 -0.00022 0.00031 0.00009 0.00127 D86 -3.13444 -0.00000 -0.00037 0.00007 -0.00030 -3.13475 D87 3.13862 0.00001 0.00026 -0.00007 0.00019 3.13881 D88 0.00300 -0.00001 0.00011 -0.00032 -0.00020 0.00280 D89 -3.04345 -0.00002 -0.00154 -0.00090 -0.00243 -3.04588 D90 0.09871 -0.00002 -0.00143 -0.00099 -0.00242 0.09629 D91 0.10246 -0.00002 -0.00204 -0.00050 -0.00254 0.09992 D92 -3.03857 -0.00002 -0.00193 -0.00059 -0.00252 -3.04110 D93 -3.14137 -0.00000 0.00014 -0.00015 -0.00001 -3.14137 D94 0.00164 -0.00000 0.00003 -0.00003 -0.00000 0.00164 D95 0.00029 -0.00001 0.00023 -0.00024 -0.00001 0.00028 D96 -3.13988 -0.00001 0.00011 -0.00011 -0.00000 -3.13988 D97 3.14071 0.00000 -0.00025 0.00025 -0.00000 3.14071 D98 -0.00231 0.00000 -0.00013 0.00012 -0.00001 -0.00232 D99 -0.00224 0.00000 -0.00015 0.00016 0.00001 -0.00223 D100 3.13792 0.00000 -0.00003 0.00003 0.00000 3.13792 D101 -3.13634 -0.00000 0.00003 -0.00014 -0.00011 -3.13645 D102 0.01259 -0.00001 -0.00003 -0.00024 -0.00027 0.01232 D103 0.00470 -0.00000 -0.00008 -0.00005 -0.00013 0.00457 D104 -3.12956 -0.00000 -0.00014 -0.00015 -0.00029 -3.12984 D105 3.13740 0.00000 -0.00006 0.00014 0.00007 3.13747 D106 -0.00220 0.00000 -0.00004 0.00010 0.00005 -0.00215 D107 -0.00365 0.00000 0.00004 0.00005 0.00009 -0.00356 D108 3.13994 0.00000 0.00006 0.00001 0.00007 3.14001 D109 -0.00254 0.00000 0.00007 0.00003 0.00009 -0.00245 D110 -3.14056 -0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D111 3.13183 0.00001 0.00013 0.00012 0.00025 3.13208 D112 -0.00619 0.00000 0.00005 0.00009 0.00014 -0.00605 D113 0.00047 -0.00000 0.00000 -0.00002 -0.00002 0.00045 D114 -3.13977 -0.00000 -0.00001 -0.00001 -0.00003 -3.13980 D115 3.14003 -0.00000 -0.00002 0.00002 0.00000 3.14004 D116 -0.00021 0.00000 -0.00003 0.00003 -0.00000 -0.00021 D117 -0.00073 -0.00000 -0.00002 0.00000 -0.00002 -0.00075 D118 -3.14093 -0.00000 -0.00007 -0.00001 -0.00009 -3.14102 D119 3.13730 0.00000 0.00006 0.00003 0.00009 3.13739 D120 -0.00290 -0.00000 0.00001 0.00002 0.00002 -0.00288 D121 0.00176 0.00000 -0.00001 -0.00000 -0.00002 0.00174 D122 -3.14123 0.00000 0.00004 0.00001 0.00005 -3.14118 D123 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D124 -0.00098 0.00000 0.00005 0.00000 0.00006 -0.00093 Item Value Threshold Converged? Maximum Force 0.000290 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.014203 0.000006 NO RMS Displacement 0.002650 0.000004 NO Predicted change in Energy=-1.197167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751561 -1.704759 2.573504 2 9 0 -3.568974 -1.130347 1.738915 3 9 0 -7.010318 -1.119395 -1.431166 4 8 0 -0.871601 0.276632 -1.262260 5 7 0 -2.126267 2.044509 0.712539 6 7 0 1.549349 -1.019986 0.236950 7 7 0 -1.818721 2.736681 -0.406805 8 7 0 -3.478586 3.766684 0.717996 9 7 0 8.651853 0.952460 -1.666927 10 6 0 -1.560213 -0.213965 -0.138710 11 6 0 -0.887439 -1.564139 0.266612 12 6 0 -1.435534 0.806695 1.017437 13 6 0 -3.037408 -0.462305 -0.474400 14 6 0 -0.806675 -2.524407 -0.923322 15 6 0 0.477688 -1.382060 0.875814 16 6 0 -3.968616 -0.904159 0.467237 17 6 0 -3.518277 -0.256309 -1.769721 18 6 0 2.651815 -0.968828 1.061071 19 6 0 -5.304072 -1.132110 0.177807 20 6 0 -4.850237 -0.471514 -2.111610 21 6 0 -3.116764 2.670240 1.366952 22 6 0 2.404754 -1.308859 2.368981 23 6 0 -5.722008 -0.906266 -1.125428 24 6 0 3.947537 -0.565908 0.495189 25 6 0 -2.660223 3.757396 -0.359991 26 6 0 5.128319 -0.602641 1.253214 27 6 0 4.014870 -0.131036 -0.837162 28 6 0 6.338416 -0.213151 0.703607 29 6 0 5.220043 0.260106 -1.398652 30 6 0 6.391600 0.222241 -0.629329 31 6 0 7.637569 0.624391 -1.201085 32 1 0 -1.528379 -2.007740 1.034492 33 1 0 -0.377158 1.031338 1.172289 34 1 0 -1.857176 0.414554 1.942763 35 1 0 -0.152861 -2.117321 -1.695964 36 1 0 -1.798225 -2.690776 -1.352026 37 1 0 -0.406342 -3.488518 -0.599061 38 1 0 -1.070262 1.231447 -1.326936 39 1 0 -2.814139 0.075367 -2.524340 40 1 0 -5.989395 -1.473419 0.944406 41 1 0 -5.209896 -0.308149 -3.121221 42 1 0 -3.530092 2.302688 2.295925 43 1 0 3.087674 -1.343014 3.205835 44 1 0 -2.674186 4.516848 -1.129851 45 1 0 5.109322 -0.944626 2.282645 46 1 0 3.104223 -0.103359 -1.424751 47 1 0 7.244755 -0.246624 1.298690 48 1 0 5.260293 0.596226 -2.429375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437737 0.000000 3 F 8.753674 4.678930 0.000000 4 O 4.612337 4.273460 6.297719 0.000000 5 N 5.079576 3.635183 6.201590 2.932475 0.000000 6 N 2.562199 5.335289 8.721261 3.128874 4.809103 7 N 5.934221 4.756196 6.547619 2.771404 1.351524 8 N 7.160569 5.003134 6.400452 4.785211 2.189676 9 N 9.351828 12.856378 15.800373 9.555976 11.091542 10 C 3.863013 2.898336 5.673967 1.406143 2.479061 11 C 2.833345 3.089739 6.369451 2.392935 3.841339 12 C 3.675885 2.970560 6.386211 2.407490 1.449917 13 C 5.018934 2.372258 4.138983 2.420221 2.919438 14 C 3.915062 4.081814 6.381000 2.822219 5.029151 15 C 1.749655 4.145332 7.839731 3.023773 4.306810 16 C 5.230429 1.352051 3.591965 3.738573 3.485551 17 C 6.260441 3.616219 3.613017 2.747078 3.659654 18 C 2.537718 6.259695 9.979516 4.400399 5.659660 19 C 6.537429 2.334015 2.345257 4.868793 4.524963 20 C 7.406168 4.111234 2.355570 4.136503 4.661137 21 C 5.963248 3.845427 6.111510 4.205100 1.341968 22 C 1.712195 6.009515 10.154831 5.141420 5.875290 23 C 7.498453 3.590297 1.341135 4.994439 5.001455 24 C 3.978774 7.639594 11.139650 5.198327 6.614576 25 C 7.076779 5.396412 6.622223 4.016089 2.090314 26 C 4.702535 8.726814 12.442646 6.565042 7.741367 27 C 4.975784 8.071523 11.085327 4.921840 6.696875 28 C 6.077364 10.003473 13.548699 7.489250 8.760592 29 C 6.293333 9.435279 12.307957 6.093193 7.849171 30 C 6.766203 10.327202 13.492752 7.290930 8.813361 31 C 8.190822 11.717906 14.753113 8.516494 10.050432 32 H 2.767396 2.330249 6.076207 3.305267 4.108753 33 H 3.274697 3.896361 7.443282 2.596360 2.072985 34 H 3.419771 2.314848 6.347540 3.355973 2.059761 35 H 4.383667 4.943919 6.934745 2.536868 5.197696 36 H 4.783662 3.889012 5.444394 3.110016 5.176192 37 H 3.819385 4.585777 7.065242 3.851319 5.940777 38 H 5.210929 4.606634 6.389177 0.977404 2.436325 39 H 6.470787 4.494315 4.497823 2.325253 3.850724 40 H 6.938874 2.570483 2.609781 5.841564 5.230042 41 H 8.361781 5.195148 2.599217 4.755892 5.453576 42 H 5.871050 3.478145 6.141159 4.881921 2.131781 43 H 2.447065 6.819681 11.114011 6.185709 6.699031 44 H 8.009930 6.396974 7.117588 4.609368 3.131625 45 H 4.433112 8.697296 12.677091 7.058986 7.984605 46 H 4.907703 7.456209 10.165448 3.997246 6.044781 47 H 6.775904 10.858706 14.540322 8.526870 9.664829 48 H 7.117021 9.915223 12.430112 6.250154 8.156618 6 7 8 9 10 6 N 0.000000 7 N 5.086341 0.000000 8 N 6.958717 2.254160 0.000000 9 N 7.613203 10.695993 12.678930 0.000000 10 C 3.234218 2.974056 4.501073 10.391452 0.000000 11 C 2.496981 4.451722 5.944364 10.053354 1.562012 12 C 3.585450 2.429021 3.609052 10.439466 1.547245 13 C 4.674973 3.423927 4.415970 11.834801 1.535079 14 C 3.026609 5.382386 7.029286 10.104717 2.553739 15 C 1.299116 4.886986 6.495119 8.873133 2.558661 16 C 5.523982 4.317605 4.703168 12.933597 2.577585 17 C 5.503705 3.701894 4.730199 12.230444 2.548726 18 C 1.377398 5.989253 7.754005 6.865404 4.444151 19 C 6.854593 5.239941 5.255700 14.230823 3.867771 20 C 6.838951 4.731697 5.277349 13.584251 3.844857 21 C 6.055352 2.198987 1.324480 12.274182 3.606730 22 C 2.315323 6.473725 7.943587 7.773568 4.817496 23 C 7.398760 5.387312 5.501601 14.503654 4.332832 24 C 2.454421 6.705999 8.600483 5.395440 5.555268 25 C 6.395327 1.323698 1.353463 11.727694 4.126826 26 C 3.743794 7.884675 9.667279 4.833307 6.842878 27 C 2.832444 6.514583 8.588517 4.833641 5.619276 28 C 4.878925 8.744907 10.593055 3.511421 7.943414 29 C 4.217561 7.527375 9.614699 3.511218 6.912602 30 C 5.073555 8.589604 10.573502 2.592021 7.978866 31 C 6.468257 9.721835 11.710072 1.163361 9.296810 32 H 3.329285 4.967008 6.103069 10.940639 2.143606 33 H 2.965505 2.734929 4.160211 9.465221 2.160814 34 H 4.070887 3.303668 3.919923 11.124698 2.194482 35 H 2.799610 5.291347 7.176988 9.324558 2.833451 36 H 4.064804 5.509188 6.986229 11.071425 2.768281 37 H 3.258419 6.386304 7.988196 10.144630 3.502291 38 H 3.791708 1.916393 4.050827 9.732058 1.934205 39 H 5.278688 3.543642 4.957828 11.531410 2.710586 40 H 7.585431 6.078259 5.814989 15.068845 4.730436 41 H 7.580991 5.304631 5.860144 13.994720 4.714280 42 H 6.409388 3.228295 2.153090 12.881269 4.017637 43 H 3.359326 7.332653 8.684131 7.744230 5.836402 44 H 7.096684 2.103238 2.150429 11.885810 4.960230 45 H 4.106575 8.293549 9.919513 5.634499 7.132989 46 H 2.453383 5.773857 7.931077 5.652398 4.839742 47 H 5.844915 9.693061 11.464463 3.494654 8.921583 48 H 4.846910 7.667123 9.814569 3.494411 7.240363 11 12 13 14 15 11 C 0.000000 12 C 2.546566 0.000000 13 C 2.526956 2.530205 0.000000 14 C 1.531202 3.906181 3.070826 0.000000 15 C 1.505938 2.910520 3.876200 2.488259 0.000000 16 C 3.157448 3.105841 1.396089 3.815328 4.490539 17 C 3.574686 3.638137 1.396969 3.635031 4.922794 18 C 3.675851 4.456547 5.914517 4.280046 2.220791 19 C 4.438602 4.407894 2.451893 4.835035 5.829102 20 C 4.749056 4.804680 2.442721 4.687942 6.175805 21 C 4.910255 2.534067 3.634517 6.129129 5.438974 22 C 3.914544 4.588034 6.198274 4.757109 2.438953 23 C 5.073819 5.089201 2.797859 5.178778 6.532043 24 C 4.942237 5.579807 7.052681 5.333894 3.584807 25 C 5.643946 3.479052 4.238069 6.573738 6.147170 26 C 6.171483 6.717588 8.347661 6.607166 4.730570 27 C 5.225393 5.833163 7.069368 5.383581 4.124440 28 C 7.364041 7.846839 9.452822 7.683822 5.978640 29 C 6.588042 7.101616 8.340360 6.655883 5.509976 30 C 7.548395 8.019817 9.455094 7.710101 6.309801 31 C 8.922979 9.342178 10.754726 9.016504 7.720315 32 H 1.094179 2.816018 2.634824 2.149613 2.107358 33 H 2.795914 1.092979 3.466913 4.149626 2.577431 34 H 2.768592 1.089855 2.829224 4.237392 3.133336 35 H 2.167329 4.190187 3.542867 1.090948 2.748134 36 H 2.172287 4.240071 2.696644 1.092995 3.443223 37 H 2.164274 4.703314 4.011985 1.093124 2.719178 38 H 3.223060 2.410379 2.732265 3.786664 3.752156 39 H 3.766904 3.870346 2.131008 3.654039 4.951895 40 H 5.147582 5.093319 3.427768 5.608349 6.468092 41 H 5.633699 5.711145 3.427700 5.397307 7.034073 42 H 5.104319 2.873968 3.944949 6.409477 5.626400 43 H 4.948682 5.465323 7.199751 5.797549 3.498936 44 H 6.490067 4.462100 5.035226 7.287629 6.982415 45 H 6.356834 6.892244 8.614125 6.911798 4.860305 46 H 4.574708 5.234681 6.225082 4.626881 3.718382 47 H 8.302627 8.748486 10.436151 8.657433 6.874681 48 H 7.051959 7.533852 8.590359 6.986748 6.140945 16 17 18 19 20 16 C 0.000000 17 C 2.372023 0.000000 18 C 6.647325 6.825768 0.000000 19 C 1.385343 2.783694 8.006433 0.000000 20 C 2.759509 1.391875 8.160515 2.425652 0.000000 21 C 3.783050 4.308667 6.827363 4.544914 4.997593 22 C 6.663351 7.301987 1.373786 8.016139 8.568064 23 C 2.368749 2.386208 8.654803 1.387119 1.386200 24 C 7.923426 7.807948 1.470192 9.274351 9.176336 25 C 4.911853 4.339749 7.250818 5.584482 5.074250 26 C 9.135803 9.166335 2.510793 10.501029 10.531420 27 C 8.126206 7.591684 2.482560 9.427353 8.962715 28 C 10.332873 10.162362 3.780192 11.690529 11.540283 29 C 9.448201 8.761427 3.762487 10.732217 10.121961 30 C 10.478803 9.986750 4.273416 11.801461 11.360341 31 C 11.824690 11.204994 5.702056 13.132887 12.568825 32 H 2.737595 3.858862 4.307444 3.969445 4.826250 33 H 4.140268 4.492225 3.631490 5.472109 5.748999 34 H 2.893849 4.122117 4.798138 4.169932 5.116783 35 H 4.550954 3.846405 4.097132 5.569258 4.994675 36 H 3.348479 3.009930 5.347055 4.130471 3.849268 37 H 4.528321 4.636999 4.296185 5.490350 5.580172 38 H 4.022477 2.898664 4.939398 5.076987 4.219478 39 H 3.352883 1.084099 6.619832 3.867735 2.148283 40 H 2.152974 3.867074 8.656717 1.083436 3.411851 41 H 3.843571 2.165829 8.929422 3.401672 1.084139 42 H 3.717563 4.803965 7.102370 4.408091 5.372647 43 H 7.581803 8.341204 2.220360 8.923835 9.594017 44 H 5.797720 4.889269 7.953557 6.366867 5.530171 45 H 9.257770 9.556722 2.744480 10.625643 10.896152 46 H 7.365185 6.633243 2.670772 8.621250 7.992543 47 H 11.263363 11.191877 4.655442 12.629867 12.568594 48 H 9.788477 8.844505 4.629986 11.017729 10.171718 21 22 23 24 25 21 C 0.000000 22 C 6.879277 0.000000 23 C 5.078449 8.855351 0.000000 24 C 7.819014 2.538357 9.810319 0.000000 25 C 2.091093 7.666043 5.631178 7.942593 0.000000 26 C 8.871645 3.026795 11.112143 1.403637 9.070487 27 C 7.972796 3.776121 9.771944 1.403141 7.739797 28 C 9.907290 4.409959 12.218003 2.425732 9.893027 29 C 9.108219 4.958080 11.007432 2.426561 8.683803 30 C 10.019323 5.218148 12.176171 2.803419 9.721387 31 C 11.244376 6.623079 13.447191 4.232079 10.796651 32 H 4.951464 4.211749 4.844072 5.688180 6.038414 33 H 3.198333 3.827222 6.131985 4.659684 3.871906 34 H 2.646930 4.616911 5.108355 6.062300 4.137892 35 H 6.409907 4.870193 5.727789 4.901153 6.525640 36 H 6.154013 5.781057 4.316469 6.398519 6.580737 37 H 7.010128 4.632758 5.933077 5.356799 7.592128 38 H 3.676320 5.673508 5.123394 5.632844 3.137416 39 H 4.686907 7.286804 3.372872 7.432971 4.273808 40 H 5.059690 8.515764 2.162723 9.988394 6.336108 41 H 5.778901 9.440690 2.145506 9.849033 5.536595 42 H 1.081168 6.947733 5.177599 8.208924 3.150672 43 H 7.614641 1.080681 9.826551 2.948027 8.471577 44 H 3.136855 8.483886 6.220884 8.504257 1.081502 45 H 9.031847 2.730350 11.354918 2.165219 9.458243 46 H 7.361192 4.041645 8.867729 2.147394 7.019115 47 H 10.764471 5.069465 13.207893 3.408695 10.811660 48 H 9.428082 5.899803 11.161035 3.409832 8.775530 26 27 28 29 30 26 C 0.000000 27 C 2.414923 0.000000 28 C 1.384956 2.789189 0.000000 29 C 2.790186 1.385895 2.427802 0.000000 30 C 2.412525 2.411813 1.403251 1.402084 0.000000 31 C 3.718270 3.718476 2.452984 2.452789 1.428660 32 H 6.806891 6.144324 8.075673 7.523597 8.394473 33 H 5.743407 4.967788 6.845973 6.207511 7.050997 34 H 7.092765 6.519707 8.312475 7.827895 8.642624 35 H 6.235605 4.696046 7.177777 5.882912 7.031446 36 H 7.689252 6.372552 8.750381 7.613538 8.722453 37 H 6.510889 5.556662 7.610304 6.807917 7.744847 38 H 6.960134 5.287231 7.816551 6.365264 7.562046 39 H 8.821125 7.037367 9.709384 8.114762 9.399908 40 H 11.156038 10.249941 12.394401 11.582164 12.595275 41 H 11.229475 9.504978 12.165601 10.586491 11.877944 42 H 9.192185 8.524417 10.307878 9.715291 10.551082 43 H 2.919780 4.321390 4.255004 5.321493 5.298531 44 H 9.631576 8.150581 10.342217 8.972789 10.044036 45 H 1.084916 3.404842 2.130513 3.874995 3.389013 46 H 3.393780 1.084115 3.873237 2.146970 3.397876 47 H 2.146653 3.873936 1.084756 3.410555 2.159852 48 H 3.875069 2.148286 3.410721 1.084890 2.158677 31 32 33 34 35 31 C 0.000000 32 H 9.794924 0.000000 33 H 8.368654 3.252736 0.000000 34 H 10.003900 2.607791 1.778906 0.000000 35 H 8.273615 3.059321 4.265119 4.749254 0.000000 36 H 10.002366 2.496963 4.716538 4.527934 1.776053 37 H 9.054445 2.473897 4.854651 4.878500 1.774156 38 H 8.729873 4.034668 2.601262 3.460850 3.491711 39 H 10.549437 4.319468 4.529660 4.581030 3.546334 40 H 13.953426 4.493805 6.150036 4.651494 6.438268 41 H 13.023591 5.806215 6.601804 6.116124 5.556803 42 H 11.822115 4.917098 3.580485 2.547237 6.846703 43 H 6.632735 5.144369 4.666682 5.397772 5.926909 44 H 11.022186 6.969039 4.767071 5.190114 7.119674 45 H 4.581509 6.837191 5.936228 7.105983 6.700382 46 H 4.596833 5.579924 4.489118 6.018627 3.839036 47 H 2.676162 8.952051 7.729342 9.148614 8.197084 48 H 2.675992 8.053886 6.703892 8.355057 6.099465 36 37 38 39 40 36 H 0.000000 37 H 1.772199 0.000000 38 H 3.989284 4.821686 0.000000 39 H 3.171427 4.712267 2.410685 0.000000 40 H 4.931680 6.132976 6.055837 4.951080 0.000000 41 H 4.521777 6.288893 4.767220 2.498601 4.300558 42 H 6.421961 7.188659 4.508153 5.358032 4.704653 43 H 6.816346 5.593619 6.668006 8.347341 9.355440 44 H 7.264056 8.337310 3.661322 4.657353 7.153772 45 H 7.998380 6.722959 7.480083 9.323558 11.191606 46 H 5.543826 4.946225 4.383789 6.022296 9.496519 47 H 9.735279 8.523533 8.844101 10.765713 13.295611 48 H 7.860518 7.221215 6.457152 8.091771 11.925658 41 42 43 44 45 41 H 0.000000 42 H 6.243692 0.000000 43 H 10.485812 7.610118 0.000000 44 H 5.803100 4.167856 9.291673 0.000000 45 H 11.665897 9.229556 2.257887 10.102269 0.000000 46 H 8.487905 7.977884 4.793678 7.404275 4.298016 47 H 13.215814 11.117140 4.703254 11.268268 2.452641 48 H 10.531924 10.124788 6.343226 8.945166 4.959854 46 47 48 46 H 0.000000 47 H 4.957990 0.000000 48 H 2.479380 4.306617 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740652 0.0624273 0.0594824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7288349902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000104 0.000105 -0.000158 Rot= 1.000000 -0.000036 -0.000008 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1346 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3541 234. Error on total polarization charges = 0.01046 SCF Done: E(RAPF) = -1794.20944055 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000051594 -0.000046789 0.000124434 2 9 0.000003515 0.000002751 0.000024744 3 9 0.000054925 0.000006646 0.000004561 4 8 -0.000058102 -0.000040436 0.000012127 5 7 0.000061345 -0.000081658 -0.000063130 6 7 -0.000059616 -0.000006322 -0.000035104 7 7 -0.000051825 -0.000039611 0.000033531 8 7 -0.000082640 0.000043238 0.000043214 9 7 0.000082277 0.000013357 -0.000019951 10 6 0.000043437 0.000097035 -0.000109370 11 6 0.000002108 -0.000056666 0.000069273 12 6 0.000003016 0.000009915 0.000076461 13 6 0.000008684 -0.000045409 0.000143082 14 6 0.000004174 0.000010473 0.000004993 15 6 0.000011613 0.000044313 -0.000138339 16 6 -0.000003375 0.000033954 -0.000106290 17 6 -0.000060201 -0.000006940 -0.000064980 18 6 0.000059625 -0.000010318 0.000038425 19 6 0.000037422 -0.000008666 0.000034770 20 6 0.000083052 0.000031417 -0.000011331 21 6 -0.000024805 0.000059958 -0.000004125 22 6 -0.000047463 0.000004580 -0.000046156 23 6 -0.000113769 -0.000016051 0.000007779 24 6 -0.000027589 0.000001973 0.000013125 25 6 0.000061750 0.000005748 0.000023766 26 6 -0.000012921 -0.000018962 0.000052112 27 6 0.000024778 0.000004745 -0.000044037 28 6 0.000068385 0.000001180 0.000016284 29 6 -0.000030560 0.000013612 -0.000055819 30 6 0.000024186 -0.000005807 0.000014467 31 6 -0.000134138 -0.000012795 0.000023403 32 1 -0.000007449 0.000030444 -0.000025412 33 1 -0.000003765 -0.000009834 0.000005847 34 1 0.000004123 0.000002138 -0.000011341 35 1 0.000008278 0.000000335 -0.000018095 36 1 0.000009368 0.000004435 0.000005851 37 1 -0.000003586 0.000009679 0.000001426 38 1 0.000027848 -0.000005552 0.000007292 39 1 -0.000006146 0.000000987 -0.000000195 40 1 -0.000005985 -0.000000386 0.000000454 41 1 -0.000009379 0.000003038 -0.000006072 42 1 0.000014196 -0.000021455 -0.000020674 43 1 -0.000007569 -0.000011008 0.000003436 44 1 -0.000001048 -0.000004895 0.000011870 45 1 0.000008367 0.000015640 -0.000025203 46 1 0.000007492 0.000002103 0.000006155 47 1 -0.000010180 -0.000004363 -0.000002304 48 1 -0.000003449 0.000000228 0.000005045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143082 RMS 0.000042265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108645 RMS 0.000020747 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= -9.73D-07 DEPred=-1.20D-06 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 4.2426D-01 3.2128D-02 Trust test= 8.13D-01 RLast= 1.07D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00336 0.00382 0.00697 0.00726 Eigenvalues --- 0.00972 0.01162 0.01273 0.01488 0.01604 Eigenvalues --- 0.01688 0.01726 0.01784 0.01796 0.01983 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02170 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02266 Eigenvalues --- 0.02273 0.02386 0.02501 0.02507 0.02582 Eigenvalues --- 0.02898 0.03532 0.03831 0.04803 0.04944 Eigenvalues --- 0.05252 0.05526 0.05602 0.05678 0.05847 Eigenvalues --- 0.06602 0.07684 0.08348 0.09343 0.12808 Eigenvalues --- 0.14688 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16014 0.16059 0.16076 0.16251 0.17091 Eigenvalues --- 0.17186 0.18743 0.19043 0.21969 0.22307 Eigenvalues --- 0.22600 0.23211 0.23419 0.23719 0.24116 Eigenvalues --- 0.24276 0.24599 0.24759 0.24946 0.24998 Eigenvalues --- 0.25004 0.25088 0.25197 0.25697 0.25867 Eigenvalues --- 0.26725 0.27563 0.28857 0.29269 0.30156 Eigenvalues --- 0.31056 0.31707 0.33141 0.33526 0.34414 Eigenvalues --- 0.34449 0.34463 0.34547 0.34789 0.35093 Eigenvalues --- 0.35384 0.35399 0.35438 0.35471 0.35490 Eigenvalues --- 0.35529 0.35608 0.35774 0.35844 0.35966 Eigenvalues --- 0.36265 0.39943 0.41198 0.41587 0.42292 Eigenvalues --- 0.42849 0.43149 0.44753 0.45596 0.46075 Eigenvalues --- 0.46631 0.46702 0.47386 0.47492 0.47550 Eigenvalues --- 0.47983 0.48128 0.48497 0.49433 0.52109 Eigenvalues --- 0.52833 0.53719 0.55353 0.56684 0.60486 Eigenvalues --- 0.62903 0.65002 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.81677653D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90387 0.10516 0.34274 -0.23879 -0.16494 RFO-DIIS coefs: -0.02529 0.06713 -0.00579 0.01592 Iteration 1 RMS(Cart)= 0.00208806 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30637 0.00011 -0.00007 0.00029 0.00022 3.30659 R2 3.23558 -0.00003 0.00013 -0.00015 -0.00002 3.23556 R3 2.55501 0.00002 0.00004 0.00001 0.00005 2.55506 R4 2.53438 -0.00005 -0.00006 -0.00004 -0.00010 2.53428 R5 2.65722 -0.00004 0.00006 -0.00013 -0.00007 2.65715 R6 1.84703 -0.00001 0.00004 -0.00005 -0.00001 1.84702 R7 2.55401 -0.00006 0.00019 -0.00025 -0.00007 2.55394 R8 2.73995 -0.00002 0.00006 -0.00010 -0.00004 2.73990 R9 2.53595 0.00006 -0.00007 0.00015 0.00008 2.53604 R10 2.45497 -0.00002 -0.00006 0.00002 -0.00004 2.45494 R11 2.60291 0.00005 -0.00002 0.00008 0.00006 2.60297 R12 2.50143 0.00002 -0.00002 0.00003 0.00001 2.50143 R13 2.50290 0.00001 0.00005 -0.00008 -0.00003 2.50288 R14 2.55767 0.00004 -0.00005 0.00009 0.00004 2.55771 R15 2.19843 0.00008 -0.00004 0.00007 0.00003 2.19847 R16 2.95177 0.00002 0.00024 -0.00009 0.00014 2.95192 R17 2.92387 0.00002 0.00005 -0.00000 0.00004 2.92391 R18 2.90088 0.00001 -0.00008 0.00015 0.00007 2.90095 R19 2.89355 -0.00002 0.00002 -0.00002 0.00000 2.89355 R20 2.84581 -0.00001 0.00007 -0.00008 -0.00001 2.84580 R21 2.06770 -0.00002 0.00002 -0.00007 -0.00004 2.06765 R22 2.06543 -0.00001 -0.00001 0.00000 -0.00000 2.06543 R23 2.05953 -0.00001 0.00006 -0.00010 -0.00004 2.05949 R24 2.63823 -0.00006 -0.00000 -0.00005 -0.00005 2.63818 R25 2.63989 0.00007 -0.00006 0.00015 0.00009 2.63998 R26 2.06159 0.00002 -0.00005 0.00007 0.00002 2.06161 R27 2.06546 -0.00001 0.00003 -0.00006 -0.00003 2.06543 R28 2.06571 -0.00001 0.00001 -0.00003 -0.00002 2.06569 R29 2.61792 -0.00001 -0.00003 -0.00002 -0.00005 2.61787 R30 2.63026 -0.00004 0.00002 -0.00007 -0.00005 2.63021 R31 2.04865 -0.00000 0.00001 -0.00001 -0.00000 2.04865 R32 2.59608 -0.00001 -0.00002 0.00000 -0.00002 2.59606 R33 2.77826 -0.00000 0.00003 -0.00000 0.00003 2.77829 R34 2.62127 0.00002 0.00003 0.00002 0.00006 2.62133 R35 2.04740 0.00000 -0.00000 0.00001 0.00001 2.04741 R36 2.61954 0.00004 -0.00002 0.00007 0.00005 2.61959 R37 2.04873 0.00001 -0.00000 0.00003 0.00003 2.04875 R38 2.04311 -0.00002 0.00006 -0.00008 -0.00003 2.04308 R39 2.04219 -0.00000 0.00000 -0.00000 0.00000 2.04220 R40 2.65249 0.00003 -0.00005 0.00010 0.00004 2.65253 R41 2.65155 0.00004 0.00000 0.00010 0.00010 2.65165 R42 2.04374 -0.00001 0.00005 -0.00006 -0.00001 2.04373 R43 2.61719 0.00002 -0.00005 0.00004 -0.00000 2.61719 R44 2.05019 -0.00003 0.00005 -0.00009 -0.00004 2.05016 R45 2.61896 -0.00002 -0.00001 -0.00005 -0.00005 2.61891 R46 2.04868 -0.00001 0.00000 -0.00003 -0.00003 2.04865 R47 2.65176 0.00002 -0.00000 0.00006 0.00006 2.65182 R48 2.04989 -0.00001 0.00002 -0.00002 -0.00000 2.04989 R49 2.64955 0.00003 -0.00004 0.00008 0.00004 2.64959 R50 2.05015 -0.00001 0.00003 -0.00002 0.00001 2.05015 R51 2.69978 -0.00005 0.00005 -0.00013 -0.00008 2.69970 A1 1.56338 -0.00003 0.00008 -0.00014 -0.00006 1.56332 A2 1.86938 0.00002 0.00023 -0.00025 -0.00001 1.86937 A3 2.09784 0.00004 0.00018 -0.00006 0.00012 2.09796 A4 1.91031 -0.00003 -0.00014 0.00009 -0.00005 1.91027 A5 2.27463 -0.00001 -0.00003 -0.00002 -0.00005 2.27458 A6 1.95668 -0.00002 0.00014 -0.00013 0.00001 1.95669 A7 1.79360 0.00002 0.00045 -0.00042 0.00002 1.79362 A8 1.79198 -0.00007 0.00058 -0.00065 -0.00007 1.79191 A9 1.87338 -0.00001 0.00015 -0.00015 -0.00000 1.87338 A10 1.90439 0.00005 0.00009 0.00015 0.00024 1.90463 A11 1.93153 -0.00001 -0.00000 0.00004 0.00003 1.93157 A12 1.91941 -0.00004 0.00024 -0.00040 -0.00017 1.91925 A13 1.90856 0.00002 -0.00025 0.00015 -0.00010 1.90846 A14 1.92588 -0.00001 -0.00022 0.00021 -0.00001 1.92586 A15 1.94244 0.00001 -0.00014 0.00015 0.00001 1.94245 A16 1.97240 0.00001 0.00021 -0.00022 -0.00001 1.97239 A17 1.85484 -0.00002 0.00008 -0.00019 -0.00012 1.85473 A18 1.92025 -0.00003 0.00012 -0.00022 -0.00009 1.92016 A19 1.89866 0.00001 -0.00012 0.00021 0.00009 1.89875 A20 1.87143 0.00002 -0.00018 0.00031 0.00013 1.87156 A21 1.94727 0.00002 0.00018 -0.00016 0.00002 1.94729 A22 1.89193 0.00001 0.00003 0.00009 0.00012 1.89205 A23 1.87697 -0.00001 -0.00008 -0.00003 -0.00011 1.87686 A24 1.89598 0.00000 -0.00006 0.00011 0.00004 1.89602 A25 1.94539 -0.00001 -0.00012 0.00004 -0.00008 1.94531 A26 1.90529 0.00000 0.00005 -0.00004 0.00001 1.90530 A27 2.14786 0.00003 -0.00017 0.00026 0.00009 2.14795 A28 2.10616 -0.00001 0.00009 -0.00013 -0.00003 2.10613 A29 2.02915 -0.00002 0.00007 -0.00013 -0.00005 2.02910 A30 1.92621 0.00002 -0.00019 0.00022 0.00003 1.92624 A31 1.93095 -0.00001 0.00000 -0.00003 -0.00002 1.93093 A32 1.91975 -0.00001 0.00007 -0.00013 -0.00006 1.91969 A33 1.89937 -0.00000 0.00003 -0.00000 0.00003 1.89940 A34 1.89622 -0.00000 0.00006 -0.00004 0.00002 1.89625 A35 1.89056 0.00001 0.00003 -0.00003 -0.00000 1.89056 A36 1.98170 0.00001 -0.00011 0.00010 -0.00000 1.98170 A37 2.10844 -0.00000 0.00009 -0.00006 0.00004 2.10848 A38 2.19265 -0.00001 0.00001 -0.00005 -0.00004 2.19261 A39 2.08309 -0.00001 -0.00005 0.00005 -0.00001 2.08308 A40 2.04195 -0.00002 0.00010 -0.00015 -0.00005 2.04190 A41 2.15814 0.00003 -0.00005 0.00011 0.00006 2.15820 A42 2.13455 0.00001 -0.00005 0.00007 0.00002 2.13458 A43 2.05665 0.00000 -0.00007 0.00004 -0.00004 2.05662 A44 2.09195 -0.00001 0.00012 -0.00011 0.00001 2.09196 A45 2.00038 -0.00000 -0.00002 -0.00001 -0.00002 2.00035 A46 2.07750 0.00001 -0.00002 0.00005 0.00003 2.07753 A47 2.20530 -0.00000 0.00003 -0.00004 -0.00001 2.20529 A48 2.04873 -0.00000 0.00002 -0.00001 0.00001 2.04874 A49 2.11038 0.00000 0.00002 0.00002 0.00004 2.11042 A50 2.12408 -0.00000 -0.00003 -0.00001 -0.00005 2.12403 A51 2.06640 0.00000 0.00002 -0.00000 0.00002 2.06642 A52 2.12106 0.00001 0.00002 0.00001 0.00003 2.12110 A53 2.09572 -0.00001 -0.00004 -0.00001 -0.00005 2.09567 A54 1.92698 0.00005 -0.00026 0.00032 0.00007 1.92704 A55 2.14440 -0.00005 0.00010 -0.00023 -0.00013 2.14427 A56 2.21179 -0.00000 0.00015 -0.00009 0.00006 2.21185 A57 1.92261 0.00004 -0.00009 0.00017 0.00008 1.92269 A58 2.10639 -0.00003 0.00012 -0.00018 -0.00006 2.10633 A59 2.25418 -0.00001 -0.00003 0.00001 -0.00002 2.25416 A60 2.06888 0.00002 -0.00002 0.00006 0.00004 2.06892 A61 2.08493 0.00000 0.00003 -0.00002 0.00001 2.08494 A62 2.12938 -0.00002 -0.00001 -0.00004 -0.00005 2.12932 A63 2.12511 -0.00001 0.00002 -0.00006 -0.00004 2.12507 A64 2.08600 -0.00000 -0.00003 0.00003 0.00000 2.08601 A65 2.07207 0.00001 0.00001 0.00003 0.00004 2.07210 A66 2.00187 0.00003 -0.00063 0.00067 0.00004 2.00190 A67 2.12295 -0.00002 0.00031 -0.00034 -0.00004 2.12291 A68 2.15836 -0.00001 0.00032 -0.00032 0.00000 2.15836 A69 2.10988 -0.00001 -0.00001 -0.00002 -0.00002 2.10985 A70 2.10127 0.00001 -0.00002 0.00008 0.00006 2.10133 A71 2.07201 -0.00001 0.00003 -0.00006 -0.00003 2.07198 A72 2.11053 0.00001 -0.00004 0.00004 0.00000 2.11053 A73 2.07403 -0.00001 -0.00005 0.00002 -0.00003 2.07400 A74 2.09863 -0.00000 0.00010 -0.00007 0.00003 2.09866 A75 2.09131 -0.00002 0.00006 -0.00011 -0.00005 2.09127 A76 2.09862 0.00000 0.00003 -0.00002 0.00000 2.09862 A77 2.09325 0.00002 -0.00009 0.00013 0.00004 2.09329 A78 2.09058 -0.00002 0.00008 -0.00013 -0.00006 2.09053 A79 2.09974 0.00001 -0.00000 0.00002 0.00002 2.09976 A80 2.09286 0.00001 -0.00007 0.00011 0.00004 2.09290 A81 2.09199 0.00004 -0.00009 0.00018 0.00009 2.09208 A82 2.09502 -0.00002 0.00003 -0.00010 -0.00006 2.09496 A83 2.09617 -0.00002 0.00005 -0.00008 -0.00003 2.09614 A84 3.14201 -0.00004 -0.00003 -0.00050 -0.00053 3.14148 A85 3.14102 0.00002 0.00011 0.00050 0.00061 3.14163 D1 0.00649 0.00001 0.00018 0.00024 0.00042 0.00691 D2 3.11969 0.00001 -0.00001 0.00010 0.00009 3.11979 D3 -0.00412 -0.00001 0.00003 -0.00040 -0.00038 -0.00450 D4 3.13244 -0.00000 0.00015 -0.00009 0.00006 3.13250 D5 -2.80607 0.00002 -0.00117 0.00090 -0.00026 -2.80633 D6 -0.72671 0.00000 -0.00075 0.00042 -0.00033 -0.72704 D7 1.39562 0.00001 -0.00096 0.00080 -0.00016 1.39545 D8 3.11266 0.00003 0.00065 0.00054 0.00119 3.11385 D9 -0.00146 0.00002 0.00019 0.00027 0.00046 -0.00100 D10 -0.98018 -0.00002 0.00070 -0.00055 0.00015 -0.98003 D11 1.10679 -0.00000 0.00075 -0.00046 0.00030 1.10708 D12 -3.11857 -0.00000 0.00079 -0.00048 0.00031 -3.11826 D13 2.12744 -0.00001 0.00127 -0.00022 0.00105 2.12849 D14 -2.06878 0.00000 0.00132 -0.00012 0.00119 -2.06759 D15 -0.01095 0.00000 0.00136 -0.00015 0.00121 -0.00974 D16 -0.00369 -0.00001 -0.00013 -0.00006 -0.00019 -0.00389 D17 -3.13811 -0.00001 -0.00011 -0.00017 -0.00029 -3.13839 D18 -3.11414 -0.00002 -0.00065 -0.00037 -0.00102 -3.11516 D19 0.03463 -0.00002 -0.00064 -0.00048 -0.00111 0.03352 D20 -0.00690 -0.00001 -0.00034 0.00001 -0.00033 -0.00724 D21 -3.11849 -0.00000 -0.00014 0.00015 0.00001 -3.11849 D22 0.00368 0.00000 0.00037 -0.00033 0.00004 0.00372 D23 -3.13418 0.00000 0.00003 0.00001 0.00004 -3.13414 D24 0.00623 -0.00002 -0.00020 -0.00040 -0.00059 0.00564 D25 -3.14030 -0.00000 -0.00001 0.00003 0.00002 -3.14028 D26 0.00696 -0.00000 0.00001 -0.00017 -0.00016 0.00680 D27 3.14103 -0.00000 -0.00000 -0.00006 -0.00006 3.14097 D28 -0.00838 0.00002 0.00012 0.00036 0.00049 -0.00790 D29 3.13826 -0.00000 -0.00007 -0.00007 -0.00014 3.13812 D30 -0.92371 0.00002 -0.00087 0.00006 -0.00081 -0.92452 D31 1.24723 -0.00000 -0.00065 -0.00029 -0.00094 1.24629 D32 -2.98814 0.00001 -0.00070 -0.00016 -0.00086 -2.98900 D33 -2.99339 -0.00002 -0.00120 0.00019 -0.00101 -2.99440 D34 -0.82245 -0.00004 -0.00098 -0.00016 -0.00113 -0.82359 D35 1.22536 -0.00002 -0.00103 -0.00003 -0.00105 1.22431 D36 1.17247 0.00001 -0.00092 0.00009 -0.00083 1.17164 D37 -2.93978 -0.00001 -0.00070 -0.00025 -0.00095 -2.94073 D38 -0.89196 0.00000 -0.00075 -0.00012 -0.00087 -0.89283 D39 1.15743 0.00002 0.00036 0.00021 0.00057 1.15800 D40 -0.92713 0.00000 0.00025 0.00013 0.00037 -0.92676 D41 -3.02710 0.00001 0.00030 0.00008 0.00038 -3.02671 D42 -3.07525 0.00002 0.00074 -0.00012 0.00061 -3.07464 D43 1.12337 -0.00000 0.00062 -0.00021 0.00042 1.12379 D44 -0.97660 0.00000 0.00068 -0.00025 0.00043 -0.97617 D45 -0.96832 0.00001 0.00044 -0.00007 0.00037 -0.96795 D46 -3.05289 -0.00001 0.00033 -0.00015 0.00018 -3.05271 D47 1.13033 -0.00000 0.00038 -0.00019 0.00019 1.13052 D48 -3.09965 -0.00001 0.00130 -0.00027 0.00103 -3.09862 D49 0.04714 -0.00001 0.00116 -0.00013 0.00103 0.04816 D50 1.12338 0.00000 0.00126 -0.00020 0.00107 1.12445 D51 -2.01302 0.00000 0.00112 -0.00006 0.00107 -2.01195 D52 -0.99002 0.00004 0.00127 0.00008 0.00134 -0.98868 D53 2.15676 0.00004 0.00113 0.00022 0.00134 2.15811 D54 1.12763 0.00000 0.00046 -0.00026 0.00021 1.12784 D55 -0.97554 -0.00000 0.00055 -0.00038 0.00017 -0.97537 D56 -3.06353 0.00001 0.00046 -0.00024 0.00022 -3.06331 D57 -1.07244 0.00001 0.00019 0.00009 0.00029 -1.07215 D58 3.10757 0.00000 0.00028 -0.00004 0.00025 3.10782 D59 1.01958 0.00001 0.00019 0.00011 0.00030 1.01988 D60 -3.11769 -0.00001 0.00040 -0.00028 0.00013 -3.11756 D61 1.06232 -0.00001 0.00049 -0.00040 0.00009 1.06241 D62 -1.02567 -0.00000 0.00040 -0.00026 0.00014 -1.02553 D63 1.93071 0.00000 -0.00031 0.00033 0.00002 1.93073 D64 -1.24290 -0.00000 -0.00053 0.00018 -0.00035 -1.24325 D65 -2.16946 0.00001 -0.00024 0.00018 -0.00005 -2.16952 D66 0.94010 -0.00000 -0.00046 0.00004 -0.00042 0.93968 D67 -0.10733 0.00001 -0.00041 0.00049 0.00008 -0.10725 D68 3.00224 0.00000 -0.00063 0.00035 -0.00028 3.00195 D69 -0.00100 0.00001 0.00015 -0.00011 0.00004 -0.00095 D70 3.14156 0.00000 -0.00009 0.00014 0.00006 -3.14157 D71 3.13561 0.00001 0.00028 -0.00024 0.00004 3.13566 D72 -0.00501 0.00000 0.00004 0.00001 0.00005 -0.00496 D73 3.14098 0.00000 -0.00002 0.00001 -0.00002 3.14096 D74 0.00783 0.00000 0.00006 -0.00010 -0.00005 0.00778 D75 0.00424 -0.00000 -0.00015 0.00014 -0.00001 0.00422 D76 -3.12891 -0.00000 -0.00007 0.00003 -0.00005 -3.12896 D77 -3.13846 -0.00001 -0.00016 0.00013 -0.00004 -3.13849 D78 0.00307 -0.00000 -0.00015 0.00015 -0.00001 0.00306 D79 0.00219 -0.00000 0.00007 -0.00012 -0.00005 0.00214 D80 -3.13947 0.00000 0.00008 -0.00010 -0.00002 -3.13949 D81 -0.00078 -0.00000 0.00014 -0.00017 -0.00003 -0.00080 D82 -3.14099 0.00000 0.00001 0.00001 0.00002 -3.14097 D83 3.13221 -0.00000 0.00006 -0.00005 0.00001 3.13221 D84 -0.00801 0.00000 -0.00007 0.00012 0.00005 -0.00796 D85 0.00127 0.00001 -0.00022 0.00050 0.00028 0.00154 D86 -3.13475 -0.00000 -0.00036 0.00016 -0.00021 -3.13495 D87 3.13881 0.00001 0.00014 0.00013 0.00027 3.13908 D88 0.00280 -0.00000 0.00000 -0.00022 -0.00021 0.00258 D89 -3.04588 -0.00002 -0.00071 -0.00099 -0.00170 -3.04759 D90 0.09629 -0.00002 -0.00061 -0.00118 -0.00178 0.09451 D91 0.09992 -0.00001 -0.00109 -0.00060 -0.00169 0.09822 D92 -3.04110 -0.00002 -0.00099 -0.00079 -0.00177 -3.04287 D93 -3.14137 -0.00000 0.00013 -0.00019 -0.00006 -3.14143 D94 0.00164 -0.00000 -0.00008 0.00009 0.00000 0.00165 D95 0.00028 -0.00001 0.00012 -0.00021 -0.00009 0.00020 D96 -3.13988 -0.00000 -0.00009 0.00007 -0.00003 -3.13991 D97 3.14071 0.00000 -0.00023 0.00033 0.00010 3.14081 D98 -0.00232 0.00000 -0.00002 0.00005 0.00003 -0.00228 D99 -0.00223 0.00000 -0.00010 0.00016 0.00005 -0.00218 D100 3.13792 -0.00000 0.00011 -0.00012 -0.00001 3.13791 D101 -3.13645 -0.00000 0.00005 -0.00020 -0.00015 -3.13660 D102 0.01232 -0.00001 0.00001 -0.00030 -0.00028 0.01204 D103 0.00457 -0.00000 -0.00006 -0.00001 -0.00007 0.00450 D104 -3.12984 -0.00000 -0.00009 -0.00011 -0.00020 -3.13005 D105 3.13747 0.00000 -0.00006 0.00018 0.00012 3.13759 D106 -0.00215 0.00000 -0.00006 0.00015 0.00010 -0.00205 D107 -0.00356 0.00000 0.00004 0.00000 0.00004 -0.00352 D108 3.14001 -0.00000 0.00005 -0.00003 0.00002 3.14003 D109 -0.00245 0.00000 0.00004 0.00002 0.00006 -0.00239 D110 -3.14058 -0.00000 -0.00001 -0.00000 -0.00001 -3.14059 D111 3.13208 0.00000 0.00008 0.00011 0.00019 3.13227 D112 -0.00605 0.00000 0.00003 0.00009 0.00012 -0.00593 D113 0.00045 0.00000 -0.00001 0.00000 -0.00000 0.00044 D114 -3.13980 -0.00000 0.00000 -0.00002 -0.00002 -3.13982 D115 3.14004 0.00000 -0.00001 0.00004 0.00002 3.14006 D116 -0.00021 0.00000 -0.00000 0.00001 0.00001 -0.00020 D117 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00077 D118 -3.14102 -0.00000 -0.00006 0.00002 -0.00005 -3.14107 D119 3.13739 0.00000 0.00004 0.00001 0.00005 3.13745 D120 -0.00288 0.00000 -0.00001 0.00004 0.00002 -0.00285 D121 0.00174 -0.00000 -0.00001 -0.00000 -0.00001 0.00173 D122 -3.14118 -0.00000 0.00005 -0.00003 0.00002 -3.14116 D123 -3.14119 0.00000 -0.00002 0.00002 0.00000 -3.14119 D124 -0.00093 0.00000 0.00004 -0.00000 0.00004 -0.00089 Item Value Threshold Converged? Maximum Force 0.000109 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.009892 0.000006 NO RMS Displacement 0.002088 0.000004 NO Predicted change in Energy=-3.861125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752161 -1.703887 2.573980 2 9 0 -3.570560 -1.128348 1.738506 3 9 0 -7.009086 -1.120235 -1.434603 4 8 0 -0.870930 0.277748 -1.261093 5 7 0 -2.127945 2.044356 0.714199 6 7 0 1.549513 -1.019773 0.236992 7 7 0 -1.820696 2.737370 -0.404663 8 7 0 -3.480265 3.766618 0.721359 9 7 0 8.652532 0.949532 -1.668532 10 6 0 -1.560140 -0.213286 -0.138150 11 6 0 -0.887313 -1.563498 0.267251 12 6 0 -1.436533 0.806831 1.018622 13 6 0 -3.037080 -0.461995 -0.474851 14 6 0 -0.806621 -2.523862 -0.922610 15 6 0 0.477919 -1.381377 0.876193 16 6 0 -3.969086 -0.903183 0.466268 17 6 0 -3.516889 -0.257013 -1.770775 18 6 0 2.652160 -0.968421 1.060913 19 6 0 -5.304249 -1.131498 0.175888 20 6 0 -4.848512 -0.472570 -2.113647 21 6 0 -3.118378 2.669594 1.369269 22 6 0 2.405256 -1.307864 2.368993 23 6 0 -5.721132 -0.906682 -1.127894 24 6 0 3.947870 -0.565916 0.494665 25 6 0 -2.661851 3.758319 -0.356623 26 6 0 5.128419 -0.600615 1.253189 27 6 0 4.015425 -0.133633 -0.838571 28 6 0 6.338531 -0.211731 0.703188 29 6 0 5.220578 0.256905 -1.400456 30 6 0 6.391892 0.221035 -0.630628 31 6 0 7.637842 0.622590 -1.202739 32 1 0 -1.528247 -2.006908 1.035214 33 1 0 -0.378357 1.031956 1.174139 34 1 0 -1.858424 0.413904 1.943479 35 1 0 -0.152685 -2.116963 -1.695261 36 1 0 -1.798168 -2.690111 -1.351325 37 1 0 -0.406482 -3.487989 -0.598194 38 1 0 -1.069950 1.232485 -1.325765 39 1 0 -2.812119 0.074173 -2.525018 40 1 0 -5.990222 -1.472284 0.942147 41 1 0 -5.207346 -0.310018 -3.123697 42 1 0 -3.531597 2.301120 2.297908 43 1 0 3.088354 -1.341928 3.205709 44 1 0 -2.675891 4.518388 -1.125864 45 1 0 5.109243 -0.940382 2.283331 46 1 0 3.104946 -0.107538 -1.426462 47 1 0 7.244687 -0.243593 1.298633 48 1 0 5.261021 0.590992 -2.431836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440178 0.000000 3 F 8.754790 4.678905 0.000000 4 O 4.611843 4.273488 6.297731 0.000000 5 N 5.079677 3.632684 6.201413 2.933048 0.000000 6 N 2.562284 5.336804 8.720891 3.128317 4.810438 7 N 5.934364 4.753838 6.546853 2.772232 1.351489 8 N 7.160451 5.000343 6.401725 4.786539 2.189751 9 N 9.351759 12.858050 15.799523 9.555817 11.094806 10 C 3.863195 2.898442 5.674007 1.406103 2.479082 11 C 2.833475 3.090916 6.369371 2.392967 3.841294 12 C 3.676034 2.969381 6.386332 2.407683 1.449893 13 C 5.019563 2.372252 4.138990 2.420248 2.919274 14 C 3.915138 4.082690 6.379881 2.822717 5.029280 15 C 1.749772 4.147021 7.839847 3.023257 4.307251 16 C 5.231993 1.352077 3.591938 3.738576 3.484144 17 C 6.260601 3.616235 3.612977 2.747151 3.660678 18 C 2.537771 6.261545 9.979495 4.399638 5.660957 19 C 6.539005 2.333981 2.345266 4.868799 4.523797 20 C 7.406587 4.111239 2.355557 4.136542 4.661879 21 C 5.963200 3.842547 6.112455 4.206038 1.342013 22 C 1.712185 6.011665 10.155411 5.140534 5.875851 23 C 7.499529 3.590314 1.341081 4.994504 5.001292 24 C 3.978830 7.641351 11.139310 5.197624 6.616437 25 C 7.076695 5.393963 6.622748 4.017442 2.090308 26 C 4.702482 8.728475 12.442398 6.563942 7.742170 27 C 4.975952 8.073286 11.084606 4.921812 6.700427 28 C 6.077328 10.005106 13.548224 7.488279 8.761921 29 C 6.293457 9.436954 12.307004 6.093138 7.852868 30 C 6.766196 10.328798 13.491908 7.290356 8.815933 31 C 8.190770 11.719427 14.752074 8.515957 10.053192 32 H 2.767650 2.331851 6.076658 3.305260 4.107971 33 H 3.274517 3.895584 7.443387 2.596500 2.073055 34 H 3.420194 2.313431 6.347782 3.356034 2.059646 35 H 4.383583 4.944692 6.933371 2.537522 5.198435 36 H 4.783810 3.889413 5.442895 3.110642 5.175936 37 H 3.819445 4.586880 7.064009 3.851743 5.940762 38 H 5.210603 4.606119 6.389089 0.977401 2.437200 39 H 6.470346 4.494322 4.497793 2.325331 3.852563 40 H 6.940912 2.570457 2.609782 5.841578 5.228375 41 H 8.361945 5.195167 2.599184 4.755971 5.454836 42 H 5.870850 3.475010 6.142494 4.882588 2.131736 43 H 2.447017 6.821981 11.114851 6.184788 6.699575 44 H 8.009813 6.394582 7.118002 4.610769 3.131599 45 H 4.433010 8.698916 12.677116 7.057568 7.984217 46 H 4.907898 7.457979 10.164608 3.997923 6.049481 47 H 6.775830 10.860288 14.539915 8.525682 9.665532 48 H 7.117196 9.916890 12.428930 6.250567 8.161288 6 7 8 9 10 6 N 0.000000 7 N 5.087844 0.000000 8 N 6.960088 2.254206 0.000000 9 N 7.613281 10.699637 12.682756 0.000000 10 C 3.234362 2.974103 4.501696 10.391962 0.000000 11 C 2.496933 4.451981 5.944724 10.053418 1.562088 12 C 3.586628 2.429054 3.609092 10.441761 1.547268 13 C 4.674898 3.423515 4.416843 11.834876 1.535114 14 C 3.026273 5.383046 7.030018 10.104278 2.553808 15 C 1.299096 4.887566 6.495617 8.873165 2.558713 16 C 5.524591 4.315985 4.702240 12.934263 2.577655 17 C 5.502850 3.702656 4.733041 12.229514 2.548773 18 C 1.377430 5.990596 7.755161 6.865338 4.444260 19 C 6.854945 5.238351 5.255092 14.231103 3.867827 20 C 6.838103 4.732019 5.280158 13.583029 3.844894 21 C 6.056624 2.198956 1.324465 12.277670 3.607134 22 C 2.315323 6.474238 7.943829 7.773409 4.817492 23 C 7.398513 5.386611 5.502813 14.503104 4.332926 24 C 2.454485 6.707969 8.602292 5.395354 5.555445 25 C 6.396728 1.323701 1.353483 11.731396 4.127365 26 C 3.743918 7.885482 9.667730 4.833092 6.842709 27 C 2.832455 6.518531 8.592480 4.833719 5.619952 28 C 4.879032 8.746286 10.594165 3.511151 7.943352 29 C 4.217565 7.531524 9.618984 3.511396 6.913221 30 C 5.073559 8.592416 10.576318 2.591996 7.979096 31 C 6.468225 9.724874 11.713213 1.163378 9.297038 32 H 3.329294 4.966583 6.102662 10.940705 2.143567 33 H 2.967241 2.735214 4.159954 9.468079 2.160865 34 H 4.072047 3.303587 3.919774 11.127161 2.194429 35 H 2.799090 5.292679 7.178395 9.323945 2.833639 36 H 4.064449 5.509467 6.986760 11.070896 2.768233 37 H 3.258150 6.386905 7.988660 10.144109 3.502321 38 H 3.791631 1.917480 4.052427 9.732636 1.934158 39 H 5.277240 3.545623 4.961807 11.529876 2.710577 40 H 7.586147 6.076186 5.813323 15.069542 4.730513 41 H 7.579784 5.305574 5.863977 13.992861 4.714336 42 H 6.410413 3.228217 2.153096 12.884581 4.017867 43 H 3.359330 7.333092 8.684238 7.743971 5.836413 44 H 7.098074 2.103215 2.150444 11.889676 4.960768 45 H 4.106761 8.293084 9.918430 5.634171 7.132525 46 H 2.453288 5.779232 7.936449 5.652584 4.840863 47 H 5.845044 9.693737 11.464713 3.494229 8.921336 48 H 4.846906 7.672489 9.820251 3.494786 7.241277 11 12 13 14 15 11 C 0.000000 12 C 2.546500 0.000000 13 C 2.526959 2.530243 0.000000 14 C 1.531203 3.906237 3.070298 0.000000 15 C 1.505933 2.910956 3.876312 2.488174 0.000000 16 C 3.157998 3.105329 1.396062 3.815334 4.491388 17 C 3.574230 3.638733 1.397015 3.633668 4.922308 18 C 3.675851 4.457658 5.914599 4.279828 2.220806 19 C 4.438952 4.407556 2.451888 4.834670 5.829780 20 C 4.748673 4.805161 2.442754 4.686497 6.175430 21 C 4.910312 2.534057 3.635140 6.129350 5.439379 22 C 3.914547 4.588549 6.198545 4.757043 2.438952 23 C 5.073820 5.089347 2.797919 5.177822 6.532223 24 C 4.942254 5.581286 7.052679 5.333611 3.584843 25 C 5.644461 3.479078 4.238612 6.574802 6.147720 26 C 6.171568 6.718223 8.347497 6.607396 4.730631 27 C 5.225342 5.835879 7.069508 5.382601 4.124468 28 C 7.364111 7.847839 9.452644 7.683903 5.978693 29 C 6.587977 7.104328 8.340412 6.654933 5.509983 30 C 7.548348 8.021684 9.454962 7.709624 6.309779 31 C 8.922898 9.344125 10.754538 9.015963 7.720255 32 H 1.094155 2.815282 2.635076 2.149665 2.107434 33 H 2.796044 1.092979 3.466967 4.150134 2.578013 34 H 2.768197 1.089837 2.829267 4.236889 3.133788 35 H 2.167361 4.190703 3.542322 1.090957 2.747931 36 H 2.172258 4.239815 2.695850 1.092978 3.443137 37 H 2.164223 4.703252 4.011471 1.093114 2.719154 38 H 3.223131 2.410750 2.732199 3.787086 3.751905 39 H 3.766114 3.871229 2.131025 3.652332 4.950880 40 H 5.148154 5.092770 3.427772 5.608285 6.469116 41 H 5.633154 5.711846 3.427760 5.395579 7.033432 42 H 5.104025 2.873807 3.945573 6.409187 5.626568 43 H 4.948692 5.465813 7.200121 5.797483 3.498938 44 H 6.490695 4.462116 5.035721 7.288949 6.982977 45 H 6.357007 6.891983 8.613884 6.912519 4.860420 46 H 4.574561 5.238276 6.225406 4.625240 3.718354 47 H 8.302730 8.749022 10.435884 8.657777 6.874748 48 H 7.051873 7.537206 8.590521 6.985439 6.140958 16 17 18 19 20 16 C 0.000000 17 C 2.371999 0.000000 18 C 6.648215 6.825080 0.000000 19 C 1.385319 2.783680 8.007141 0.000000 20 C 2.759489 1.391850 8.159888 2.425665 0.000000 21 C 3.782043 4.310883 6.828569 4.544281 4.999726 22 C 6.664561 7.301628 1.373774 8.017312 8.567901 23 C 2.368762 2.386221 8.654866 1.387149 1.386227 24 C 7.924188 7.807065 1.470208 9.274870 9.175420 25 C 4.910765 4.342098 7.251909 5.583561 5.076322 26 C 9.136487 9.165357 2.510799 10.501571 10.530486 27 C 8.126945 7.590783 2.482620 9.427682 8.961589 28 C 10.333499 10.161291 3.780195 11.690951 11.539173 29 C 9.448830 8.760398 3.762516 10.732404 10.120640 30 C 10.479357 9.985609 4.273372 11.801675 11.359010 31 C 11.825158 11.203766 5.701970 13.132980 12.567345 32 H 2.738541 3.858808 4.307542 3.970262 4.826352 33 H 4.139949 4.492698 3.632955 5.471878 5.749384 34 H 2.893400 4.122659 4.799491 4.169695 5.117297 35 H 4.550867 3.844864 4.096682 5.568747 4.992981 36 H 3.348081 3.008306 5.346824 4.129680 3.847495 37 H 4.528405 4.635600 4.296062 5.490025 5.578618 38 H 4.022120 2.898990 4.939061 5.076678 4.219656 39 H 3.352849 1.084098 6.618478 3.867719 2.148267 40 H 2.152981 3.867067 8.657872 1.083443 3.411863 41 H 3.843564 2.165838 8.928398 3.401688 1.084153 42 H 3.716699 4.806083 7.103443 4.407735 5.374889 43 H 7.583171 8.340963 2.220343 8.925238 9.594017 44 H 5.796608 4.891589 7.954571 6.365849 5.532237 45 H 9.258465 9.555779 2.744513 10.626319 10.895373 46 H 7.365963 6.632465 2.670799 8.621518 7.991430 47 H 11.263952 11.190753 4.655448 12.630310 12.567480 48 H 9.789099 8.843519 4.630034 11.017810 10.170303 21 22 23 24 25 21 C 0.000000 22 C 6.879692 0.000000 23 C 5.079360 8.855922 0.000000 24 C 7.820826 2.538355 9.810118 0.000000 25 C 2.091038 7.666209 5.631722 7.944313 0.000000 26 C 8.872284 3.026687 11.111976 1.403660 9.070838 27 C 7.976453 3.776232 9.771482 1.403193 7.743745 28 C 9.908523 4.409882 12.217663 2.425734 9.894006 29 C 9.112115 4.958153 11.006782 2.426582 8.688048 30 C 10.021989 5.218095 12.175564 2.803359 9.724079 31 C 11.247299 6.622981 13.446429 4.231976 10.799647 32 H 4.950736 4.211897 4.844566 5.688278 6.038221 33 H 3.198070 3.827654 6.132122 4.661665 3.871774 34 H 2.646760 4.617848 5.108600 6.064005 4.137762 35 H 6.410757 4.869894 5.726629 4.900620 6.527389 36 H 6.153944 5.781016 4.315112 6.398190 6.581613 37 H 7.010074 4.632819 5.932052 5.356607 7.593025 38 H 3.677574 5.672889 5.123346 5.632649 3.138985 39 H 4.689934 7.285766 3.372890 7.431397 4.277552 40 H 5.058169 8.517452 2.162727 9.989365 6.334356 41 H 5.781749 9.440183 2.145510 9.847639 5.539640 42 H 1.081154 6.948097 5.178820 8.210603 3.150622 43 H 7.615008 1.080683 9.827339 2.948003 8.471575 44 H 3.136801 8.483943 6.221324 8.505908 1.081496 45 H 9.031124 2.730188 11.354938 2.165257 9.457116 46 H 7.366026 4.041760 8.867211 2.147408 7.024625 47 H 10.764980 5.069362 13.207581 3.408704 10.811784 48 H 9.433097 5.899915 11.160241 3.409869 8.781251 26 27 28 29 30 26 C 0.000000 27 C 2.415013 0.000000 28 C 1.384956 2.789254 0.000000 29 C 2.790280 1.385867 2.427911 0.000000 30 C 2.412517 2.411767 1.403281 1.402104 0.000000 31 C 3.718201 3.718386 2.452929 2.452750 1.428618 32 H 6.807083 6.144309 8.075834 7.523561 8.394484 33 H 5.744225 4.971411 6.847272 6.211064 7.053442 34 H 7.093781 6.522400 8.313832 7.830633 8.644706 35 H 6.235602 4.694748 7.177628 5.881676 7.030730 36 H 7.689415 6.371527 8.750386 7.612496 8.721883 37 H 6.511504 5.555425 7.610693 6.806736 7.744404 38 H 6.959242 5.288164 7.815881 6.366167 7.562099 39 H 8.819430 7.035812 9.707598 8.113092 9.398090 40 H 11.157094 10.250655 12.395332 11.582743 12.595940 41 H 11.228073 9.503285 12.163962 10.584543 11.876014 42 H 9.192790 8.527782 10.309073 9.718913 10.553611 43 H 2.919546 4.321532 4.254834 5.321598 5.298462 44 H 9.631788 8.154603 10.343078 8.977186 10.046750 45 H 1.084897 3.404931 2.130477 3.875071 3.388987 46 H 3.393833 1.084099 3.873285 2.146950 3.397841 47 H 2.146653 3.873998 1.084753 3.410659 2.159905 48 H 3.875167 2.148274 3.410830 1.084894 2.158723 31 32 33 34 35 31 C 0.000000 32 H 9.794890 0.000000 33 H 8.371176 3.252113 0.000000 34 H 10.006063 2.606587 1.778895 0.000000 35 H 8.272850 3.059375 4.266154 4.749238 0.000000 36 H 10.001717 2.497037 4.716737 4.527060 1.776064 37 H 9.053921 2.473859 4.855086 4.877808 1.774171 38 H 8.729992 4.034591 2.601544 3.461173 3.492378 39 H 10.547553 4.319083 4.530376 4.581748 3.544314 40 H 13.953966 4.494854 6.149639 4.651035 6.438041 41 H 13.021470 5.806182 6.602380 6.116830 5.554734 42 H 11.824904 4.915985 3.580022 2.546902 6.847035 43 H 6.632616 5.144536 4.666978 5.398776 5.926594 44 H 11.025255 6.968991 4.766958 5.189981 7.121703 45 H 4.581417 6.837510 5.935839 7.106193 6.700853 46 H 4.596769 5.579778 4.493882 6.021914 3.836952 47 H 2.676136 8.952265 7.730028 9.149577 8.197197 48 H 2.675995 8.053799 6.708211 8.358304 6.097851 36 37 38 39 40 36 H 0.000000 37 H 1.772176 0.000000 38 H 3.989700 4.822077 0.000000 39 H 3.169688 4.710493 2.411441 0.000000 40 H 4.931170 6.133016 6.055434 4.951071 0.000000 41 H 4.519805 6.286968 4.767590 2.498625 4.300564 42 H 6.421375 7.188013 4.509179 5.360742 4.703349 43 H 6.816322 5.593669 6.667335 8.346386 9.357416 44 H 7.265238 8.338509 3.662808 4.661248 7.151895 45 H 7.999038 6.724337 7.478593 9.321885 11.192847 46 H 5.542188 4.944047 4.385836 6.020922 9.497101 47 H 9.735551 8.524344 8.843046 10.763858 13.296601 48 H 7.859089 7.219482 6.458801 8.090203 11.926079 41 42 43 44 45 41 H 0.000000 42 H 6.246597 0.000000 43 H 10.485459 7.610496 0.000000 44 H 5.806298 4.167820 9.291520 0.000000 45 H 11.664704 9.228850 2.257436 10.100945 0.000000 46 H 8.486212 7.982247 4.793851 7.409968 4.298069 47 H 13.214179 11.117663 4.703019 11.268209 2.452604 48 H 10.529824 10.129420 6.343388 8.951234 4.959933 46 47 48 46 H 0.000000 47 H 4.958035 0.000000 48 H 2.479391 4.306722 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740046 0.0624115 0.0594849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6392103709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000005 0.000093 -0.000129 Rot= 1.000000 -0.000035 -0.000000 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2312 2053. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1477 489. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20944089 A.U. after 7 cycles NFock= 7 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 0.000034582 -0.000001997 0.000083826 2 9 0.000003953 -0.000011956 0.000011582 3 9 0.000020319 0.000004528 -0.000000638 4 8 -0.000061187 0.000012285 0.000013023 5 7 0.000011617 -0.000041337 -0.000058020 6 7 -0.000039996 0.000012176 -0.000015494 7 7 0.000022305 0.000004624 0.000054011 8 7 -0.000036087 0.000043947 0.000047008 9 7 0.000037812 0.000028643 -0.000017256 10 6 0.000023677 0.000043319 -0.000054337 11 6 0.000000328 -0.000016817 0.000028839 12 6 -0.000008713 -0.000008397 0.000032820 13 6 0.000008469 -0.000018945 0.000100361 14 6 0.000002614 0.000012314 0.000014289 15 6 0.000010218 0.000006968 -0.000104046 16 6 0.000019741 0.000025324 -0.000071733 17 6 -0.000030673 -0.000004459 -0.000034713 18 6 0.000049576 0.000011515 0.000024231 19 6 -0.000004702 -0.000005588 0.000000502 20 6 0.000051071 0.000020166 -0.000010697 21 6 0.000000994 0.000024341 0.000008763 22 6 -0.000033805 -0.000026564 -0.000036652 23 6 -0.000050903 -0.000014457 0.000028248 24 6 -0.000029382 0.000000829 -0.000004104 25 6 0.000006709 -0.000046561 -0.000032839 26 6 -0.000021822 -0.000011177 0.000021060 27 6 0.000010868 -0.000014731 0.000008708 28 6 0.000050347 0.000011094 -0.000011515 29 6 -0.000009301 0.000012979 -0.000033360 30 6 0.000000875 0.000009761 0.000013725 31 6 -0.000048600 -0.000043702 0.000020538 32 1 -0.000020017 0.000013558 -0.000010129 33 1 -0.000002003 -0.000001297 0.000000450 34 1 0.000012569 -0.000001716 -0.000005116 35 1 0.000004754 -0.000000209 -0.000012565 36 1 0.000003840 -0.000000661 -0.000000440 37 1 0.000003212 0.000002615 -0.000002982 38 1 0.000019908 -0.000024321 0.000010726 39 1 -0.000004879 0.000004941 -0.000001444 40 1 0.000000639 0.000000900 -0.000000179 41 1 -0.000002755 0.000003278 0.000000747 42 1 0.000006984 -0.000014666 -0.000006658 43 1 -0.000008461 -0.000012217 0.000001110 44 1 -0.000001074 0.000001250 0.000011217 45 1 0.000006225 0.000009447 -0.000014835 46 1 -0.000001994 0.000002473 0.000000808 47 1 -0.000007774 -0.000001890 -0.000005882 48 1 -0.000000076 0.000000390 0.000009042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104046 RMS 0.000026564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068164 RMS 0.000012862 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.47D-07 DEPred=-3.86D-07 R= 8.99D-01 Trust test= 8.99D-01 RLast= 6.45D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00341 0.00396 0.00695 0.00723 Eigenvalues --- 0.00959 0.01076 0.01277 0.01489 0.01619 Eigenvalues --- 0.01687 0.01750 0.01785 0.01867 0.02007 Eigenvalues --- 0.02059 0.02068 0.02128 0.02133 0.02157 Eigenvalues --- 0.02168 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02390 0.02498 0.02508 0.02690 Eigenvalues --- 0.02916 0.03807 0.04431 0.04808 0.04978 Eigenvalues --- 0.05404 0.05600 0.05644 0.05689 0.05873 Eigenvalues --- 0.06633 0.07721 0.08229 0.09343 0.12829 Eigenvalues --- 0.14669 0.15932 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16009 0.16036 0.16091 0.16254 0.16920 Eigenvalues --- 0.17139 0.18588 0.19098 0.21968 0.22280 Eigenvalues --- 0.22586 0.23127 0.23351 0.23609 0.24045 Eigenvalues --- 0.24174 0.24613 0.24713 0.24945 0.24996 Eigenvalues --- 0.24998 0.25139 0.25321 0.25726 0.25955 Eigenvalues --- 0.26747 0.27542 0.28529 0.29145 0.30662 Eigenvalues --- 0.31139 0.31749 0.33110 0.33577 0.34425 Eigenvalues --- 0.34448 0.34494 0.34562 0.34790 0.35084 Eigenvalues --- 0.35364 0.35399 0.35422 0.35476 0.35491 Eigenvalues --- 0.35529 0.35609 0.35838 0.35863 0.36010 Eigenvalues --- 0.36215 0.40005 0.41102 0.41575 0.42301 Eigenvalues --- 0.42821 0.42977 0.44600 0.45402 0.46200 Eigenvalues --- 0.46392 0.46640 0.47413 0.47462 0.47527 Eigenvalues --- 0.48026 0.48104 0.48833 0.49838 0.52073 Eigenvalues --- 0.52942 0.53751 0.55265 0.56560 0.60402 Eigenvalues --- 0.62662 0.64978 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.76921818D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15772 0.21641 -0.19532 -0.25596 -0.04355 RFO-DIIS coefs: 0.03483 0.03923 0.01145 0.01500 0.02019 Iteration 1 RMS(Cart)= 0.00130709 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30659 0.00007 0.00022 0.00006 0.00029 3.30688 R2 3.23556 -0.00003 0.00009 -0.00015 -0.00007 3.23549 R3 2.55506 0.00001 0.00011 -0.00006 0.00005 2.55511 R4 2.53428 -0.00002 -0.00017 0.00008 -0.00009 2.53419 R5 2.65715 -0.00004 -0.00013 0.00002 -0.00011 2.65704 R6 1.84702 -0.00003 -0.00000 -0.00004 -0.00004 1.84698 R7 2.55394 -0.00004 -0.00000 -0.00007 -0.00007 2.55387 R8 2.73990 -0.00002 -0.00012 0.00006 -0.00006 2.73984 R9 2.53604 0.00002 0.00012 -0.00005 0.00007 2.53610 R10 2.45494 -0.00001 -0.00010 0.00005 -0.00004 2.45489 R11 2.60297 0.00003 0.00006 0.00002 0.00008 2.60305 R12 2.50143 -0.00000 -0.00001 0.00001 -0.00000 2.50143 R13 2.50288 0.00001 -0.00011 0.00011 0.00000 2.50288 R14 2.55771 0.00004 0.00004 0.00003 0.00007 2.55778 R15 2.19847 0.00005 0.00001 0.00003 0.00004 2.19851 R16 2.95192 -0.00001 0.00034 -0.00025 0.00009 2.95201 R17 2.92391 -0.00001 0.00006 -0.00006 -0.00000 2.92391 R18 2.90095 -0.00001 0.00021 -0.00021 0.00000 2.90095 R19 2.89355 -0.00001 0.00010 -0.00012 -0.00002 2.89353 R20 2.84580 -0.00001 0.00002 -0.00004 -0.00003 2.84577 R21 2.06765 0.00000 -0.00006 0.00004 -0.00003 2.06763 R22 2.06543 -0.00000 0.00001 -0.00001 -0.00001 2.06542 R23 2.05949 -0.00001 -0.00005 0.00001 -0.00004 2.05946 R24 2.63818 -0.00005 0.00001 -0.00011 -0.00010 2.63808 R25 2.63998 0.00003 0.00010 0.00000 0.00010 2.64008 R26 2.06161 0.00001 0.00000 0.00002 0.00002 2.06163 R27 2.06543 -0.00000 -0.00004 0.00002 -0.00003 2.06540 R28 2.06569 0.00000 -0.00003 0.00002 -0.00001 2.06567 R29 2.61787 0.00001 -0.00008 0.00006 -0.00002 2.61786 R30 2.63021 -0.00003 -0.00005 -0.00002 -0.00007 2.63015 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59606 -0.00000 -0.00005 0.00003 -0.00002 2.59603 R33 2.77829 -0.00001 0.00008 -0.00008 -0.00001 2.77828 R34 2.62133 -0.00001 0.00009 -0.00007 0.00002 2.62136 R35 2.04741 -0.00000 0.00002 -0.00002 0.00001 2.04742 R36 2.61959 0.00003 0.00004 0.00003 0.00007 2.61966 R37 2.04875 0.00000 0.00004 -0.00002 0.00002 2.04877 R38 2.04308 -0.00001 -0.00001 -0.00002 -0.00002 2.04306 R39 2.04220 -0.00000 0.00002 -0.00003 -0.00000 2.04219 R40 2.65253 0.00001 0.00002 0.00002 0.00004 2.65257 R41 2.65165 -0.00001 0.00018 -0.00013 0.00005 2.65170 R42 2.04373 -0.00000 -0.00001 -0.00000 -0.00001 2.04372 R43 2.61719 0.00003 -0.00006 0.00010 0.00004 2.61722 R44 2.05016 -0.00002 -0.00000 -0.00005 -0.00005 2.05011 R45 2.61891 0.00000 -0.00009 0.00006 -0.00003 2.61888 R46 2.04865 0.00000 -0.00005 0.00003 -0.00002 2.04863 R47 2.65182 -0.00001 0.00011 -0.00009 0.00002 2.65184 R48 2.04989 -0.00001 0.00002 -0.00004 -0.00002 2.04987 R49 2.64959 0.00001 0.00004 0.00000 0.00004 2.64963 R50 2.05015 -0.00001 0.00004 -0.00006 -0.00001 2.05014 R51 2.69970 -0.00002 -0.00007 0.00000 -0.00007 2.69963 A1 1.56332 -0.00001 -0.00002 -0.00005 -0.00008 1.56324 A2 1.86937 0.00001 -0.00003 0.00008 0.00005 1.86942 A3 2.09796 -0.00001 0.00001 0.00007 0.00008 2.09804 A4 1.91027 0.00000 0.00005 -0.00010 -0.00005 1.91022 A5 2.27458 0.00001 -0.00004 0.00003 -0.00001 2.27457 A6 1.95669 -0.00001 0.00010 -0.00010 0.00000 1.95669 A7 1.79362 0.00000 -0.00000 0.00005 0.00005 1.79367 A8 1.79191 -0.00004 0.00013 -0.00019 -0.00007 1.79185 A9 1.87338 0.00001 0.00004 0.00004 0.00008 1.87347 A10 1.90463 0.00001 0.00000 0.00022 0.00022 1.90486 A11 1.93157 -0.00002 0.00003 -0.00004 -0.00001 1.93155 A12 1.91925 -0.00003 -0.00011 -0.00010 -0.00021 1.91904 A13 1.90846 0.00000 -0.00002 -0.00006 -0.00008 1.90838 A14 1.92586 0.00001 0.00006 -0.00006 -0.00001 1.92586 A15 1.94245 0.00003 0.00004 0.00004 0.00008 1.94252 A16 1.97239 -0.00001 -0.00003 -0.00001 -0.00004 1.97235 A17 1.85473 -0.00002 -0.00010 -0.00006 -0.00016 1.85456 A18 1.92016 -0.00002 -0.00003 -0.00010 -0.00013 1.92003 A19 1.89875 0.00000 0.00015 -0.00006 0.00009 1.89885 A20 1.87156 0.00002 -0.00002 0.00020 0.00018 1.87173 A21 1.94729 -0.00003 0.00001 -0.00008 -0.00006 1.94723 A22 1.89205 0.00000 0.00005 0.00000 0.00005 1.89210 A23 1.87686 0.00002 -0.00007 0.00008 0.00002 1.87687 A24 1.89602 0.00001 -0.00001 0.00004 0.00003 1.89605 A25 1.94531 0.00001 -0.00005 0.00001 -0.00004 1.94527 A26 1.90530 -0.00001 0.00007 -0.00007 0.00000 1.90530 A27 2.14795 0.00003 0.00014 -0.00001 0.00014 2.14809 A28 2.10613 -0.00002 -0.00007 0.00000 -0.00007 2.10606 A29 2.02910 -0.00001 -0.00007 0.00000 -0.00007 2.02903 A30 1.92624 0.00001 -0.00008 0.00013 0.00005 1.92629 A31 1.93093 0.00000 0.00001 -0.00001 0.00001 1.93093 A32 1.91969 -0.00001 -0.00002 -0.00005 -0.00006 1.91963 A33 1.89940 -0.00000 0.00004 -0.00002 0.00002 1.89942 A34 1.89625 -0.00000 0.00005 -0.00006 -0.00001 1.89624 A35 1.89056 0.00000 -0.00000 -0.00000 -0.00001 1.89055 A36 1.98170 0.00000 -0.00007 0.00007 -0.00001 1.98169 A37 2.10848 -0.00001 0.00012 -0.00012 -0.00000 2.10847 A38 2.19261 0.00001 -0.00005 0.00005 0.00001 2.19262 A39 2.08308 -0.00001 0.00005 -0.00007 -0.00002 2.08306 A40 2.04190 -0.00001 -0.00010 0.00004 -0.00006 2.04184 A41 2.15820 0.00002 0.00005 0.00003 0.00008 2.15828 A42 2.13458 0.00000 0.00003 -0.00001 0.00002 2.13460 A43 2.05662 0.00000 -0.00015 0.00014 -0.00001 2.05661 A44 2.09196 -0.00001 0.00012 -0.00013 -0.00001 2.09195 A45 2.00035 -0.00001 -0.00003 -0.00000 -0.00003 2.00032 A46 2.07753 -0.00001 0.00006 -0.00006 0.00000 2.07754 A47 2.20529 0.00001 -0.00003 0.00006 0.00003 2.20532 A48 2.04874 -0.00000 0.00003 -0.00003 0.00000 2.04875 A49 2.11042 0.00000 0.00005 -0.00003 0.00003 2.11044 A50 2.12403 0.00000 -0.00009 0.00006 -0.00003 2.12400 A51 2.06642 0.00000 0.00003 -0.00001 0.00003 2.06644 A52 2.12110 0.00000 0.00007 -0.00005 0.00002 2.12112 A53 2.09567 -0.00000 -0.00010 0.00005 -0.00005 2.09562 A54 1.92704 0.00002 -0.00011 0.00017 0.00006 1.92710 A55 2.14427 -0.00002 -0.00001 -0.00013 -0.00015 2.14412 A56 2.21185 0.00001 0.00013 -0.00004 0.00009 2.21194 A57 1.92269 0.00003 0.00003 0.00009 0.00011 1.92280 A58 2.10633 -0.00003 0.00005 -0.00017 -0.00012 2.10621 A59 2.25416 -0.00000 -0.00008 0.00008 0.00000 2.25416 A60 2.06892 0.00001 0.00004 0.00002 0.00006 2.06898 A61 2.08494 -0.00000 0.00004 -0.00003 0.00001 2.08495 A62 2.12932 -0.00001 -0.00008 0.00001 -0.00007 2.12926 A63 2.12507 0.00001 -0.00011 0.00012 0.00001 2.12509 A64 2.08601 -0.00001 0.00003 -0.00005 -0.00002 2.08599 A65 2.07210 -0.00000 0.00009 -0.00008 0.00001 2.07211 A66 2.00190 0.00002 -0.00006 0.00007 0.00000 2.00191 A67 2.12291 -0.00001 -0.00002 0.00001 -0.00000 2.12291 A68 2.15836 -0.00001 0.00008 -0.00008 0.00000 2.15836 A69 2.10985 0.00000 -0.00005 0.00004 -0.00001 2.10985 A70 2.10133 0.00001 0.00003 0.00002 0.00006 2.10139 A71 2.07198 -0.00001 0.00002 -0.00006 -0.00005 2.07193 A72 2.11053 0.00001 -0.00005 0.00007 0.00002 2.11055 A73 2.07400 -0.00001 -0.00004 -0.00000 -0.00005 2.07395 A74 2.09866 -0.00000 0.00009 -0.00007 0.00003 2.09868 A75 2.09127 -0.00001 -0.00003 -0.00001 -0.00005 2.09122 A76 2.09862 0.00000 0.00001 0.00000 0.00001 2.09863 A77 2.09329 0.00001 0.00003 0.00001 0.00004 2.09333 A78 2.09053 -0.00001 -0.00004 -0.00002 -0.00005 2.09047 A79 2.09976 0.00001 0.00002 0.00001 0.00003 2.09979 A80 2.09290 0.00000 0.00002 0.00000 0.00002 2.09292 A81 2.09208 0.00001 0.00009 -0.00001 0.00008 2.09216 A82 2.09496 -0.00001 -0.00008 0.00001 -0.00007 2.09489 A83 2.09614 -0.00000 -0.00001 -0.00000 -0.00001 2.09613 A84 3.14148 0.00000 0.00052 -0.00039 0.00012 3.14161 A85 3.14163 -0.00002 0.00007 -0.00088 -0.00080 3.14083 D1 0.00691 -0.00001 -0.00001 -0.00010 -0.00011 0.00680 D2 3.11979 -0.00000 -0.00023 0.00008 -0.00015 3.11964 D3 -0.00450 0.00001 -0.00003 0.00020 0.00017 -0.00433 D4 3.13250 0.00000 0.00025 0.00002 0.00026 3.13277 D5 -2.80633 0.00002 -0.00019 0.00042 0.00023 -2.80610 D6 -0.72704 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0.00035 -0.00052 -0.00018 -3.11774 D61 1.06241 -0.00001 0.00034 -0.00058 -0.00024 1.06217 D62 -1.02553 -0.00001 0.00034 -0.00054 -0.00019 -1.02572 D63 1.93073 -0.00001 -0.00017 0.00015 -0.00002 1.93071 D64 -1.24325 -0.00001 -0.00041 0.00034 -0.00007 -1.24332 D65 -2.16952 0.00000 -0.00016 0.00011 -0.00005 -2.16957 D66 0.93968 0.00001 -0.00041 0.00031 -0.00010 0.93959 D67 -0.10725 0.00000 -0.00001 0.00011 0.00009 -0.10715 D68 3.00195 0.00001 -0.00025 0.00030 0.00005 3.00200 D69 -0.00095 -0.00000 0.00005 -0.00002 0.00003 -0.00092 D70 -3.14157 0.00000 -0.00005 0.00016 0.00011 -3.14146 D71 3.13566 -0.00001 0.00026 -0.00034 -0.00007 3.13558 D72 -0.00496 -0.00000 0.00016 -0.00015 0.00001 -0.00495 D73 3.14096 -0.00000 0.00003 -0.00010 -0.00007 3.14089 D74 0.00778 -0.00000 -0.00002 -0.00009 -0.00011 0.00767 D75 0.00422 0.00000 -0.00018 0.00021 0.00003 0.00425 D76 -3.12896 0.00000 -0.00023 0.00022 -0.00001 -3.12897 D77 -3.13849 0.00000 -0.00014 0.00020 0.00005 -3.13844 D78 0.00306 0.00000 -0.00010 0.00018 0.00007 0.00314 D79 0.00214 -0.00000 -0.00005 0.00002 -0.00003 0.00212 D80 -3.13949 -0.00000 -0.00001 -0.00000 -0.00001 -3.13949 D81 -0.00080 -0.00000 0.00008 -0.00013 -0.00005 -0.00085 D82 -3.14097 -0.00000 0.00004 -0.00003 0.00001 -3.14097 D83 3.13221 -0.00000 0.00013 -0.00014 -0.00001 3.13221 D84 -0.00796 0.00000 0.00008 -0.00004 0.00005 -0.00791 D85 0.00154 -0.00001 0.00007 -0.00027 -0.00020 0.00135 D86 -3.13495 -0.00000 -0.00024 -0.00006 -0.00031 -3.13526 D87 3.13908 -0.00000 0.00010 -0.00011 -0.00001 3.13907 D88 0.00258 -0.00000 -0.00021 0.00009 -0.00011 0.00247 D89 -3.04759 -0.00001 -0.00117 -0.00069 -0.00186 -3.04945 D90 0.09451 -0.00001 -0.00115 -0.00083 -0.00197 0.09253 D91 0.09822 -0.00001 -0.00121 -0.00085 -0.00207 0.09616 D92 -3.04287 -0.00002 -0.00119 -0.00099 -0.00218 -3.04504 D93 -3.14143 -0.00000 0.00000 -0.00005 -0.00005 -3.14149 D94 0.00165 0.00000 -0.00007 0.00007 0.00001 0.00165 D95 0.00020 -0.00000 -0.00004 -0.00003 -0.00007 0.00013 D96 -3.13991 0.00000 -0.00011 0.00010 -0.00001 -3.13992 D97 3.14081 0.00000 -0.00002 0.00011 0.00009 3.14090 D98 -0.00228 0.00000 0.00005 -0.00002 0.00003 -0.00226 D99 -0.00218 0.00000 0.00003 0.00001 0.00003 -0.00215 D100 3.13791 -0.00000 0.00009 -0.00012 -0.00003 3.13788 D101 -3.13660 -0.00000 -0.00005 -0.00013 -0.00019 -3.13679 D102 0.01204 -0.00001 -0.00014 -0.00021 -0.00035 0.01169 D103 0.00450 -0.00000 -0.00008 -0.00000 -0.00008 0.00442 D104 -3.13005 -0.00000 -0.00016 -0.00008 -0.00024 -3.13029 D105 3.13759 0.00000 0.00004 0.00013 0.00016 3.13775 D106 -0.00205 0.00000 0.00001 0.00013 0.00014 -0.00191 D107 -0.00352 0.00000 0.00006 -0.00000 0.00005 -0.00346 D108 3.14003 0.00000 0.00004 -0.00000 0.00003 3.14006 D109 -0.00239 -0.00000 0.00005 -0.00002 0.00003 -0.00235 D110 -3.14059 0.00000 -0.00001 0.00000 -0.00001 -3.14059 D111 3.13227 0.00000 0.00014 0.00006 0.00019 3.13247 D112 -0.00593 0.00000 0.00008 0.00008 0.00015 -0.00578 D113 0.00044 0.00000 -0.00001 0.00003 0.00002 0.00046 D114 -3.13982 -0.00000 -0.00001 -0.00003 -0.00003 -3.13985 D115 3.14006 0.00000 0.00001 0.00003 0.00004 3.14010 D116 -0.00020 -0.00000 0.00001 -0.00003 -0.00001 -0.00022 D117 -0.00077 0.00000 -0.00001 0.00005 0.00004 -0.00073 D118 -3.14107 0.00000 -0.00006 0.00010 0.00004 -3.14102 D119 3.13745 0.00000 0.00005 0.00003 0.00008 3.13752 D120 -0.00285 0.00000 0.00000 0.00008 0.00008 -0.00277 D121 0.00173 -0.00000 -0.00001 -0.00005 -0.00006 0.00167 D122 -3.14116 -0.00000 0.00004 -0.00011 -0.00007 -3.14122 D123 -3.14119 -0.00000 -0.00002 0.00000 -0.00001 -3.14120 D124 -0.00089 -0.00000 0.00003 -0.00005 -0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008199 0.000006 NO RMS Displacement 0.001307 0.000004 NO Predicted change in Energy=-1.710397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752181 -1.703691 2.574013 2 9 0 -3.571120 -1.127889 1.738238 3 9 0 -7.008757 -1.120730 -1.435816 4 8 0 -0.870984 0.278271 -1.260902 5 7 0 -2.128370 2.044184 0.714950 6 7 0 1.549434 -1.019544 0.236878 7 7 0 -1.821006 2.737750 -0.403491 8 7 0 -3.480052 3.767035 0.723332 9 7 0 8.652463 0.948991 -1.669141 10 6 0 -1.560209 -0.212999 -0.138142 11 6 0 -0.887360 -1.563277 0.267184 12 6 0 -1.436871 0.806667 1.019054 13 6 0 -3.037084 -0.461840 -0.475039 14 6 0 -0.806470 -2.523575 -0.922702 15 6 0 0.477868 -1.381131 0.876090 16 6 0 -3.969316 -0.902921 0.465832 17 6 0 -3.516603 -0.257164 -1.771175 18 6 0 2.652141 -0.968236 1.060794 19 6 0 -5.304372 -1.131453 0.175173 20 6 0 -4.848082 -0.472889 -2.114356 21 6 0 -3.118453 2.669503 1.370544 22 6 0 2.405258 -1.307852 2.368819 23 6 0 -5.720977 -0.906930 -1.128762 24 6 0 3.947858 -0.565819 0.494509 25 6 0 -2.661870 3.758908 -0.354874 26 6 0 5.128087 -0.598472 1.253662 27 6 0 4.015773 -0.135834 -0.839480 28 6 0 6.338251 -0.209906 0.703504 29 6 0 5.220932 0.254387 -1.401531 30 6 0 6.391917 0.220485 -0.631079 31 6 0 7.637897 0.621631 -1.203321 32 1 0 -1.528428 -2.006621 1.035052 33 1 0 -0.378748 1.031819 1.174871 34 1 0 -1.858902 0.413321 1.943647 35 1 0 -0.152519 -2.116612 -1.695324 36 1 0 -1.797958 -2.689965 -1.351463 37 1 0 -0.406230 -3.487638 -0.598237 38 1 0 -1.069874 1.233029 -1.325337 39 1 0 -2.811671 0.073955 -2.525294 40 1 0 -5.990515 -1.472167 0.941318 41 1 0 -5.206677 -0.310587 -3.124541 42 1 0 -3.531650 2.300515 2.298973 43 1 0 3.088410 -1.342240 3.205476 44 1 0 -2.675734 4.519376 -1.123719 45 1 0 5.108652 -0.936210 2.284440 46 1 0 3.105527 -0.111314 -1.427783 47 1 0 7.244146 -0.240162 1.299413 48 1 0 5.261665 0.586653 -2.433480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440833 0.000000 3 F 8.755040 4.678891 0.000000 4 O 4.611877 4.273507 6.297624 0.000000 5 N 5.079395 3.631899 6.201665 2.933166 0.000000 6 N 2.562396 5.337218 8.720710 3.128272 4.810533 7 N 5.934072 4.753216 6.547237 2.772495 1.351450 8 N 7.160003 4.999861 6.403431 4.787055 2.189824 9 N 9.351767 12.858447 15.799114 9.555761 11.095482 10 C 3.863301 2.898550 5.674030 1.406046 2.479002 11 C 2.833596 3.091299 6.369268 2.393034 3.841142 12 C 3.675832 2.968965 6.386483 2.407827 1.449861 13 C 5.019705 2.372216 4.139011 2.420194 2.919245 14 C 3.915178 4.083115 6.379626 2.822921 5.029289 15 C 1.749924 4.147498 7.839788 3.023202 4.307114 16 C 5.232417 1.352105 3.591923 3.738514 3.483758 17 C 6.260640 3.616229 3.612942 2.747066 3.661176 18 C 2.537829 6.262060 9.979443 4.399598 5.661057 19 C 6.539398 2.333956 2.345278 4.868734 4.523607 20 C 7.406661 4.111221 2.355553 4.136416 4.662345 21 C 5.962799 3.841913 6.113590 4.206379 1.342048 22 C 1.712150 6.012247 10.155488 5.140469 5.875816 23 C 7.499810 3.590321 1.341033 4.994457 5.001517 24 C 3.978875 7.641847 11.139188 5.197614 6.616741 25 C 7.076306 5.393389 6.623800 4.017834 2.090317 26 C 4.702488 8.728762 12.442228 6.563578 7.741447 27 C 4.976057 8.074017 11.084489 4.922344 6.702181 28 C 6.077366 10.005448 13.548022 7.488008 8.761548 29 C 6.293549 9.437638 12.306804 6.093585 7.854624 30 C 6.766217 10.329273 13.491647 7.290387 8.816630 31 C 8.190755 11.719883 14.751758 8.516000 10.054024 32 H 2.767913 2.332215 6.076512 3.305204 4.107483 33 H 3.274082 3.895249 7.443533 2.596751 2.073063 34 H 3.420066 2.312836 6.347841 3.356092 2.059617 35 H 4.383631 4.945074 6.933046 2.537790 5.198618 36 H 4.783859 3.889786 5.442614 3.110934 5.176041 37 H 3.819365 4.587380 7.063792 3.851907 5.940646 38 H 5.210483 4.606046 6.389266 0.977380 2.437449 39 H 6.470239 4.494318 4.497751 2.325231 3.853295 40 H 6.941415 2.570424 2.609807 5.841524 5.228013 41 H 8.361952 5.195157 2.599157 4.755854 5.455512 42 H 5.870308 3.474182 6.143602 4.882758 2.131673 43 H 2.446908 6.822615 11.115010 6.184770 6.699655 44 H 8.009393 6.394069 7.119219 4.611173 3.131595 45 H 4.433026 8.699053 12.676985 7.056943 7.982514 46 H 4.907980 7.458869 10.164533 3.999032 6.052367 47 H 6.775849 10.860507 14.539674 8.525216 9.664569 48 H 7.117311 9.917711 12.428747 6.251353 8.163923 6 7 8 9 10 6 N 0.000000 7 N 5.087946 0.000000 8 N 6.960151 2.254239 0.000000 9 N 7.613216 10.700238 12.683187 0.000000 10 C 3.234352 2.974112 4.502067 10.391961 0.000000 11 C 2.496903 4.452003 5.944943 10.053311 1.562135 12 C 3.586762 2.429048 3.609130 10.442285 1.547267 13 C 4.674827 3.423644 4.417657 11.834773 1.535116 14 C 3.026057 5.383345 7.030594 10.103827 2.553903 15 C 1.299073 4.887467 6.495543 8.873087 2.558702 16 C 5.524728 4.315720 4.702571 12.934334 2.577707 17 C 5.502566 3.703392 4.734773 12.229121 2.548769 18 C 1.377474 5.990618 7.755028 6.865288 4.444291 19 C 6.854998 5.238265 5.255836 14.231058 3.867879 20 C 6.837788 4.732700 5.282134 13.582514 3.844876 21 C 6.056686 2.198915 1.324467 12.278206 3.607365 22 C 2.315325 6.474095 7.943486 7.773419 4.817518 23 C 7.398414 5.386973 5.504357 14.502836 4.332997 24 C 2.454522 6.708187 8.602316 5.395307 5.555496 25 C 6.396785 1.323699 1.353520 11.731883 4.127551 26 C 3.744050 7.884569 9.666382 4.833079 6.842441 27 C 2.832369 6.520396 8.594309 4.833641 5.620445 28 C 4.879141 8.745719 10.593183 3.511135 7.943176 29 C 4.217485 7.533397 9.620855 3.511338 6.913644 30 C 5.073525 8.593051 10.576777 2.591981 7.979173 31 C 6.468153 9.725664 11.713852 1.163400 9.297115 32 H 3.329360 4.966292 6.102549 10.940698 2.143473 33 H 2.967458 2.735240 4.159733 9.468793 2.160885 34 H 4.072213 3.303553 3.919782 11.127803 2.194389 35 H 2.798858 5.293157 7.179114 9.323428 2.833751 36 H 4.064255 5.509925 6.987637 11.070421 2.768399 37 H 3.257841 6.387093 7.989067 10.143493 3.502372 38 H 3.791487 1.917859 4.053046 9.732560 1.934129 39 H 5.276795 3.546726 4.963783 11.529313 2.710534 40 H 7.586299 6.075912 5.813706 15.069615 4.730576 41 H 7.579366 5.306527 5.866376 13.992159 4.714322 42 H 6.410339 3.228125 2.153134 12.885076 4.017943 43 H 3.359338 7.333030 8.683917 7.744051 5.836491 44 H 7.098091 2.103207 2.150475 11.890046 4.960960 45 H 4.107005 8.291147 9.915816 5.634127 7.132015 46 H 2.453039 5.782479 7.939693 5.652522 4.841756 47 H 5.845183 9.692514 11.462893 3.494247 8.920984 48 H 4.846787 7.675435 9.823335 3.494713 7.241960 11 12 13 14 15 11 C 0.000000 12 C 2.546352 0.000000 13 C 2.526930 2.530239 0.000000 14 C 1.531191 3.906193 3.070309 0.000000 15 C 1.505919 2.910863 3.876279 2.488043 0.000000 16 C 3.158161 3.105161 1.396011 3.815513 4.491597 17 C 3.574040 3.639011 1.397068 3.633366 4.922105 18 C 3.675861 4.457807 5.914601 4.279641 2.220824 19 C 4.439025 4.407496 2.451888 4.834714 5.829917 20 C 4.748474 4.805402 2.442785 4.686148 6.175226 21 C 4.910357 2.534053 3.635672 6.129626 5.439270 22 C 3.914516 4.588574 6.198576 4.756815 2.438942 23 C 5.073787 5.089509 2.797989 5.177681 6.532227 24 C 4.942260 5.581593 7.052677 5.333379 3.584853 25 C 5.644599 3.479084 4.239097 6.575298 6.147620 26 C 6.171676 6.717747 8.347280 6.607689 4.730713 27 C 5.225228 5.837275 7.069787 5.381660 4.124405 28 C 7.364199 7.847644 9.452478 7.684051 5.978765 29 C 6.587848 7.105673 8.340636 6.654016 5.509912 30 C 7.548281 8.022248 9.454945 7.709195 6.309731 31 C 8.922791 9.344763 10.754512 9.015454 7.720169 32 H 1.094141 2.814823 2.634913 2.149713 2.107542 33 H 2.795908 1.092976 3.466983 4.150131 2.577865 34 H 2.767917 1.089818 2.829145 4.236618 3.133725 35 H 2.167397 4.190820 3.542327 1.090970 2.747815 36 H 2.172242 4.239832 2.695941 1.092964 3.443026 37 H 2.164164 4.703074 4.011486 1.093108 2.718941 38 H 3.223160 2.410942 2.732307 3.787291 3.751749 39 H 3.765825 3.871608 2.131064 3.651889 4.950531 40 H 5.148296 5.092622 3.427766 5.608418 6.469352 41 H 5.632898 5.712187 3.427809 5.395112 7.033148 42 H 5.103854 2.873652 3.945928 6.409185 5.626309 43 H 4.948652 5.465931 7.200206 5.797197 3.498925 44 H 6.490883 4.462115 5.036256 7.289562 6.982867 45 H 6.357255 6.890768 8.613522 6.913332 4.860613 46 H 4.574303 5.240522 6.225934 4.623617 3.718179 47 H 8.302862 8.748400 10.435589 8.658186 6.874847 48 H 7.051687 7.539150 8.590930 6.984142 6.140858 16 17 18 19 20 16 C 0.000000 17 C 2.371951 0.000000 18 C 6.648454 6.824887 0.000000 19 C 1.385311 2.783661 8.007314 0.000000 20 C 2.759444 1.391814 8.159675 2.425666 0.000000 21 C 3.782154 4.312111 6.828532 4.544714 5.001077 22 C 6.664872 7.301502 1.373761 8.017580 8.567786 23 C 2.368769 2.386243 8.654885 1.387162 1.386266 24 C 7.924399 7.806842 1.470205 9.275004 9.175150 25 C 4.910766 4.343422 7.251808 5.583852 5.077737 26 C 9.136525 9.164976 2.510822 10.501591 10.530112 27 C 8.127355 7.590749 2.482625 9.427931 8.961408 28 C 10.333571 10.160926 3.780228 11.690982 11.538784 29 C 9.449183 8.760299 3.762518 10.732594 10.120380 30 C 10.479523 9.985326 4.273337 11.801736 11.358629 31 C 11.825300 11.203464 5.701899 13.133007 12.566926 32 H 2.738630 3.858542 4.307676 3.970273 4.826097 33 H 4.139823 4.492972 3.633114 5.471830 5.749618 34 H 2.893143 4.122793 4.799754 4.169543 5.117417 35 H 4.550997 3.844524 4.096471 5.568742 4.992567 36 H 3.348265 3.008059 5.346655 4.129712 3.847167 37 H 4.528640 4.635317 4.295743 5.490133 5.578295 38 H 4.022105 2.899298 4.938885 5.076739 4.219901 39 H 3.352799 1.084096 6.618114 3.867699 2.148227 40 H 2.152992 3.867051 8.658159 1.083446 3.411869 41 H 3.843527 2.165827 8.928077 3.401688 1.084161 42 H 3.716714 4.807084 7.103316 4.408115 5.376081 43 H 7.583544 8.340901 2.220331 8.925579 9.593972 44 H 5.796666 4.893015 7.954385 6.366218 5.533820 45 H 9.258398 9.555320 2.744591 10.626298 10.894981 46 H 7.366533 6.632631 2.670747 8.621865 7.991371 47 H 11.263917 11.190287 4.655485 12.630266 12.567019 48 H 9.789579 8.843566 4.630038 11.018081 10.170126 21 22 23 24 25 21 C 0.000000 22 C 6.879484 0.000000 23 C 5.080407 8.856044 0.000000 24 C 7.820966 2.538360 9.810084 0.000000 25 C 2.091014 7.665921 5.632680 7.944383 0.000000 26 C 8.871231 3.026647 11.111853 1.403680 9.069596 27 C 7.978177 3.776316 9.771519 1.403219 7.745629 28 C 9.907835 4.409897 12.217529 2.425763 9.893120 29 C 9.113865 4.958241 11.006745 2.426607 8.689978 30 C 10.022541 5.218108 12.175424 2.803327 9.724597 31 C 11.248006 6.622960 13.446248 4.231908 10.800350 32 H 4.950442 4.212018 4.844469 5.688393 6.038039 33 H 3.197856 3.827566 6.132283 4.662066 3.871664 34 H 2.646748 4.618038 5.108658 6.064420 4.137742 35 H 6.411179 4.869658 5.726434 4.900349 6.528046 36 H 6.154424 5.780809 4.314961 6.397970 6.582363 37 H 7.010181 4.632424 5.931951 5.356231 7.593389 38 H 3.678030 5.672689 5.123556 5.632525 3.139476 39 H 4.691326 7.285470 3.372907 7.431000 4.279257 40 H 5.058300 8.517849 2.162724 9.989613 6.334361 41 H 5.783373 9.439973 2.145522 9.847243 5.541470 42 H 1.081141 6.947810 5.179791 8.210665 3.150609 43 H 7.614868 1.080682 9.827534 2.948020 8.471335 44 H 3.136778 8.483566 6.222405 8.505871 1.081493 45 H 9.028933 2.730124 11.354808 2.165291 9.454688 46 H 7.368955 4.041814 8.867333 2.147394 7.027988 47 H 10.763581 5.069362 13.207386 3.408729 10.810105 48 H 9.435849 5.900025 11.160265 3.409897 8.784430 26 27 28 29 30 26 C 0.000000 27 C 2.415060 0.000000 28 C 1.384975 2.789299 0.000000 29 C 2.790348 1.385851 2.427991 0.000000 30 C 2.412510 2.411732 1.403291 1.402124 0.000000 31 C 3.718140 3.718321 2.452858 2.452728 1.428582 32 H 6.807339 6.144256 8.076060 7.523494 8.394514 33 H 5.743629 4.973211 6.847053 6.212782 7.054191 34 H 7.093506 6.523739 8.313825 7.831956 8.645370 35 H 6.235869 4.693677 7.177743 5.880640 7.030240 36 H 7.689676 6.370650 8.750513 7.611605 8.721452 37 H 6.511949 5.553999 7.610918 6.805365 7.743775 38 H 6.958473 5.289012 7.815278 6.366929 7.562114 39 H 8.818867 7.035621 9.707048 8.112836 9.397635 40 H 11.157249 10.250991 12.395496 11.583025 12.596115 41 H 11.227595 9.502928 12.163446 10.584091 11.875469 42 H 9.191727 8.529319 10.308379 9.720497 10.554095 43 H 2.919426 4.321699 4.254822 5.321784 5.298530 44 H 9.630365 8.156472 10.341991 8.979123 10.047162 45 H 1.084872 3.404976 2.130444 3.875114 3.388947 46 H 3.393850 1.084090 3.873320 2.146944 3.397821 47 H 2.146669 3.874034 1.084744 3.410730 2.159928 48 H 3.875227 2.148272 3.410896 1.084886 2.158750 31 32 33 34 35 31 C 0.000000 32 H 9.794873 0.000000 33 H 8.372015 3.251681 0.000000 34 H 10.006798 2.605931 1.778880 0.000000 35 H 8.272280 3.059441 4.266358 4.749149 0.000000 36 H 10.001198 2.497010 4.716800 4.526793 1.776076 37 H 9.053187 2.473939 4.854910 4.877388 1.774171 38 H 8.730062 4.034481 2.601764 3.461321 3.492639 39 H 10.547086 4.318747 4.530766 4.581962 3.543801 40 H 13.954106 4.494957 6.149506 4.650801 6.438119 41 H 13.020876 5.805882 6.602719 6.117039 5.554179 42 H 11.825544 4.915467 3.579663 2.546732 6.847186 43 H 6.632655 5.144642 4.666979 5.399084 5.926306 44 H 11.025867 6.968876 4.766835 5.189955 7.122477 45 H 4.581312 6.837952 5.934293 7.105223 6.701625 46 H 4.596735 5.579542 4.496746 6.023897 3.835056 47 H 2.676080 8.952560 7.729292 9.149184 8.197571 48 H 2.676003 8.053643 6.710635 8.360130 6.096384 36 37 38 39 40 36 H 0.000000 37 H 1.772156 0.000000 38 H 3.990072 4.822219 0.000000 39 H 3.169345 4.710057 2.411888 0.000000 40 H 4.931268 6.133236 6.055453 4.951054 0.000000 41 H 4.519360 6.286506 4.767916 2.498605 4.300567 42 H 6.421547 7.187822 4.509489 5.361856 4.703443 43 H 6.816058 5.593163 6.667203 8.346154 9.357893 44 H 7.266152 8.339007 3.663265 4.663117 7.151974 45 H 7.999794 6.725588 7.477317 9.321238 11.192977 46 H 5.540706 4.941674 4.387679 6.020970 9.497501 47 H 9.735929 8.524989 8.842089 10.763201 13.296703 48 H 7.857816 7.217548 6.460199 8.090120 11.926422 41 42 43 44 45 41 H 0.000000 42 H 6.248046 0.000000 43 H 10.485318 7.610296 0.000000 44 H 5.808399 4.167824 9.291169 0.000000 45 H 11.664240 9.226669 2.257110 10.098298 0.000000 46 H 8.485955 7.984845 4.794012 7.413415 4.298088 47 H 13.213604 11.116291 4.702955 11.266268 2.452569 48 H 10.529425 10.131922 6.343618 8.954557 4.959969 46 47 48 46 H 0.000000 47 H 4.958061 0.000000 48 H 2.479419 4.306780 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739613 0.0624067 0.0594881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6001818677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000040 0.000043 -0.000031 Rot= 1.000000 -0.000033 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3030 265. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20944107 A.U. after 7 cycles NFock= 7 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 0.000016538 -0.000005066 0.000016908 2 9 0.000000678 -0.000013595 0.000004157 3 9 -0.000010686 0.000001968 -0.000004246 4 8 -0.000037253 0.000021704 0.000012129 5 7 -0.000012367 0.000028422 -0.000010394 6 7 -0.000019741 0.000012114 0.000007411 7 7 0.000020096 -0.000006103 0.000005782 8 7 -0.000027157 0.000002458 0.000012522 9 7 0.000004306 -0.000014459 -0.000002816 10 6 0.000005936 -0.000007232 -0.000007116 11 6 0.000002474 0.000017958 -0.000003367 12 6 -0.000006300 -0.000008538 -0.000012615 13 6 0.000004460 -0.000001507 0.000029266 14 6 -0.000000168 0.000010084 0.000013627 15 6 0.000004844 -0.000003445 -0.000041514 16 6 0.000025027 0.000007697 -0.000024298 17 6 -0.000003230 0.000001182 -0.000004795 18 6 0.000033416 0.000005510 0.000005665 19 6 -0.000032640 -0.000001515 -0.000023359 20 6 0.000010814 0.000006355 -0.000005731 21 6 0.000016940 -0.000000077 0.000008351 22 6 -0.000017783 -0.000012815 -0.000015524 23 6 0.000010541 -0.000006361 0.000033591 24 6 -0.000015801 -0.000007258 -0.000011847 25 6 0.000022252 -0.000028215 0.000001993 26 6 -0.000017077 0.000005555 -0.000006950 27 6 0.000001778 -0.000016726 0.000032489 28 6 0.000009954 0.000004017 -0.000025461 29 6 0.000007863 0.000004544 -0.000009221 30 6 0.000000305 -0.000018542 0.000015262 31 6 -0.000000233 0.000036875 -0.000003933 32 1 -0.000010908 -0.000003280 0.000001148 33 1 -0.000000172 0.000004543 -0.000001430 34 1 0.000010254 -0.000003560 0.000001565 35 1 -0.000000781 0.000000351 -0.000004179 36 1 -0.000004238 -0.000001732 -0.000006280 37 1 0.000004868 -0.000003108 -0.000006408 38 1 0.000010248 -0.000013734 0.000012706 39 1 -0.000002783 0.000005839 -0.000000262 40 1 0.000005235 0.000000521 0.000000745 41 1 0.000001599 0.000003759 0.000004743 42 1 -0.000000359 -0.000004576 0.000006711 43 1 -0.000004777 -0.000008101 -0.000001361 44 1 -0.000002745 0.000002480 0.000009369 45 1 0.000003325 0.000002888 0.000000435 46 1 -0.000005662 0.000003634 -0.000003708 47 1 -0.000002548 -0.000001851 -0.000005125 48 1 0.000001657 0.000000939 0.000005364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041514 RMS 0.000012978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034406 RMS 0.000008590 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= -1.74D-07 DEPred=-1.71D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.96D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00337 0.00399 0.00657 0.00707 Eigenvalues --- 0.00841 0.00995 0.01279 0.01491 0.01643 Eigenvalues --- 0.01704 0.01734 0.01793 0.01968 0.02051 Eigenvalues --- 0.02059 0.02124 0.02132 0.02154 0.02167 Eigenvalues --- 0.02168 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02213 0.02231 0.02242 0.02262 0.02272 Eigenvalues --- 0.02285 0.02398 0.02503 0.02509 0.02860 Eigenvalues --- 0.03111 0.03877 0.04795 0.04920 0.05210 Eigenvalues --- 0.05458 0.05598 0.05668 0.05710 0.05867 Eigenvalues --- 0.06662 0.07782 0.08409 0.09352 0.12813 Eigenvalues --- 0.14742 0.15850 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16011 0.16068 0.16109 0.16210 0.16951 Eigenvalues --- 0.17356 0.18880 0.19046 0.21986 0.22188 Eigenvalues --- 0.22535 0.22865 0.23397 0.23510 0.24017 Eigenvalues --- 0.24285 0.24618 0.24696 0.24959 0.24984 Eigenvalues --- 0.24999 0.25115 0.25354 0.25741 0.26046 Eigenvalues --- 0.26946 0.27655 0.28698 0.29231 0.30640 Eigenvalues --- 0.31397 0.32127 0.33056 0.33532 0.34424 Eigenvalues --- 0.34453 0.34530 0.34607 0.34786 0.35034 Eigenvalues --- 0.35372 0.35399 0.35406 0.35477 0.35489 Eigenvalues --- 0.35541 0.35612 0.35828 0.35903 0.36075 Eigenvalues --- 0.36187 0.39827 0.41231 0.41582 0.42303 Eigenvalues --- 0.42753 0.43014 0.44271 0.45280 0.46260 Eigenvalues --- 0.46479 0.46650 0.47320 0.47480 0.47525 Eigenvalues --- 0.47938 0.48181 0.48787 0.51071 0.52053 Eigenvalues --- 0.52724 0.53192 0.55523 0.56926 0.60699 Eigenvalues --- 0.62678 0.65105 1.26157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.83778811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36113 0.16410 -0.21921 -0.20900 -0.32923 RFO-DIIS coefs: 0.09757 0.12062 0.03416 -0.03545 0.01532 Iteration 1 RMS(Cart)= 0.00122797 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00002 0.00036 -0.00015 0.00021 3.30708 R2 3.23549 -0.00002 -0.00006 0.00000 -0.00006 3.23544 R3 2.55511 0.00001 0.00007 -0.00003 0.00004 2.55515 R4 2.53419 0.00001 -0.00013 0.00008 -0.00005 2.53413 R5 2.65704 -0.00003 -0.00017 0.00006 -0.00010 2.65694 R6 1.84698 -0.00002 -0.00004 0.00001 -0.00003 1.84695 R7 2.55387 -0.00002 -0.00016 0.00010 -0.00006 2.55381 R8 2.73984 -0.00001 -0.00014 0.00010 -0.00003 2.73981 R9 2.53610 -0.00001 0.00016 -0.00012 0.00004 2.53614 R10 2.45489 -0.00001 -0.00005 0.00001 -0.00004 2.45485 R11 2.60305 0.00001 0.00010 -0.00004 0.00007 2.60312 R12 2.50143 -0.00001 0.00000 -0.00002 -0.00002 2.50141 R13 2.50288 -0.00000 -0.00009 0.00009 -0.00000 2.50288 R14 2.55778 0.00002 0.00010 -0.00004 0.00006 2.55784 R15 2.19851 0.00000 0.00006 -0.00003 0.00002 2.19853 R16 2.95201 -0.00002 0.00015 -0.00010 0.00005 2.95206 R17 2.92391 -0.00001 0.00002 -0.00004 -0.00002 2.92389 R18 2.90095 -0.00001 0.00020 -0.00020 -0.00000 2.90095 R19 2.89353 -0.00001 0.00004 -0.00006 -0.00002 2.89351 R20 2.84577 -0.00001 -0.00004 0.00002 -0.00002 2.84575 R21 2.06763 0.00001 -0.00008 0.00007 -0.00001 2.06762 R22 2.06542 0.00000 0.00001 -0.00001 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00009 0.00007 -0.00002 2.05944 R24 2.63808 -0.00001 -0.00004 -0.00003 -0.00007 2.63801 R25 2.64008 0.00000 0.00016 -0.00009 0.00007 2.64014 R26 2.06163 0.00000 0.00005 -0.00003 0.00001 2.06165 R27 2.06540 0.00001 -0.00007 0.00006 -0.00001 2.06539 R28 2.06567 0.00000 -0.00003 0.00003 -0.00000 2.06567 R29 2.61786 0.00002 -0.00006 0.00007 0.00001 2.61787 R30 2.63015 -0.00001 -0.00008 0.00003 -0.00005 2.63010 R31 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0.00045 D114 -3.13985 -0.00000 -0.00003 -0.00000 -0.00003 -3.13988 D115 3.14010 -0.00000 0.00003 -0.00003 0.00000 3.14010 D116 -0.00022 -0.00000 0.00001 -0.00002 -0.00001 -0.00023 D117 -0.00073 -0.00000 0.00001 0.00000 0.00001 -0.00072 D118 -3.14102 -0.00000 -0.00001 -0.00003 -0.00003 -3.14106 D119 3.13752 0.00000 0.00006 0.00002 0.00009 3.13761 D120 -0.00277 -0.00000 0.00005 -0.00001 0.00004 -0.00273 D121 0.00167 0.00000 -0.00003 -0.00000 -0.00003 0.00163 D122 -3.14122 0.00000 -0.00002 0.00003 0.00001 -3.14122 D123 -3.14120 -0.00000 -0.00000 -0.00001 -0.00002 -3.14122 D124 -0.00091 0.00000 0.00001 0.00002 0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008158 0.000006 NO RMS Displacement 0.001228 0.000004 NO Predicted change in Energy=-1.176744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752135 -1.704111 2.573860 2 9 0 -3.571319 -1.128781 1.737896 3 9 0 -7.008730 -1.120865 -1.436385 4 8 0 -0.871187 0.278568 -1.260761 5 7 0 -2.128326 2.044051 0.715361 6 7 0 1.549305 -1.019420 0.236783 7 7 0 -1.820742 2.737786 -0.402880 8 7 0 -3.479247 3.767530 0.724384 9 7 0 8.652436 0.948191 -1.669619 10 6 0 -1.560328 -0.212938 -0.138122 11 6 0 -0.887450 -1.563294 0.267000 12 6 0 -1.437019 0.806417 1.019339 13 6 0 -3.037190 -0.461797 -0.475059 14 6 0 -0.806436 -2.523424 -0.922999 15 6 0 0.477774 -1.381206 0.875899 16 6 0 -3.969439 -0.903327 0.465528 17 6 0 -3.516679 -0.256740 -1.771184 18 6 0 2.652046 -0.968220 1.060720 19 6 0 -5.304458 -1.131932 0.174729 20 6 0 -4.848085 -0.472497 -2.114521 21 6 0 -3.117951 2.669743 1.371328 22 6 0 2.405158 -1.308191 2.368640 23 6 0 -5.721035 -0.907007 -1.129142 24 6 0 3.947740 -0.565702 0.494475 25 6 0 -2.661209 3.759246 -0.353970 26 6 0 5.127618 -0.596138 1.254282 27 6 0 4.016008 -0.137913 -0.840206 28 6 0 6.337791 -0.207669 0.704031 29 6 0 5.221145 0.252217 -1.402356 30 6 0 6.391780 0.220451 -0.631265 31 6 0 7.637745 0.621515 -1.203558 32 1 0 -1.528597 -2.006698 1.034760 33 1 0 -0.378897 1.031434 1.175355 34 1 0 -1.859214 0.412885 1.943765 35 1 0 -0.152573 -2.116280 -1.695610 36 1 0 -1.797901 -2.689965 -1.351742 37 1 0 -0.406004 -3.487442 -0.598641 38 1 0 -1.069864 1.233377 -1.324837 39 1 0 -2.811754 0.074738 -2.525150 40 1 0 -5.990596 -1.472999 0.940719 41 1 0 -5.206641 -0.309897 -3.124675 42 1 0 -3.531184 2.300595 2.299672 43 1 0 3.088326 -1.342949 3.205266 44 1 0 -2.674864 4.519872 -1.122659 45 1 0 5.107940 -0.931893 2.285689 46 1 0 3.106014 -0.115056 -1.428963 47 1 0 7.243401 -0.236190 1.300445 48 1 0 5.262152 0.582742 -2.434845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440957 0.000000 3 F 8.755186 4.678880 0.000000 4 O 4.611997 4.273557 6.297515 0.000000 5 N 5.079350 3.632446 6.202020 2.932982 0.000000 6 N 2.562462 5.337236 8.720651 3.128289 4.810287 7 N 5.933897 4.753712 6.547713 2.772250 1.351420 8 N 7.159889 5.000954 6.404887 4.787027 2.189851 9 N 9.351821 12.858661 15.798972 9.555886 11.095668 10 C 3.863409 2.898671 5.674055 1.405991 2.478922 11 C 2.833668 3.091196 6.369249 2.393068 3.841059 12 C 3.675824 2.969268 6.386624 2.407830 1.449843 13 C 5.019784 2.372200 4.139040 2.420131 2.919316 14 C 3.915156 4.082888 6.379592 2.823019 5.029258 15 C 1.750033 4.147519 7.839782 3.023220 4.306961 16 C 5.232551 1.352128 3.591920 3.738464 3.484128 17 C 6.260756 3.616225 3.612924 2.746947 3.661157 18 C 2.537871 6.262158 9.979451 4.399651 5.660830 19 C 6.539537 2.333939 2.345284 4.868678 4.524043 20 C 7.406772 4.111200 2.355555 4.136269 4.662439 21 C 5.962739 3.843006 6.114747 4.206371 1.342067 22 C 1.712119 6.012346 10.155521 5.140506 5.875656 23 C 7.499969 3.590317 1.341004 4.994390 5.001849 24 C 3.978907 7.641950 11.139150 5.197663 6.616508 25 C 7.076114 5.394165 6.624806 4.017657 2.090294 26 C 4.702525 8.728637 12.442105 6.563247 7.740139 27 C 4.976111 8.074401 11.084515 4.922905 6.703252 28 C 6.077430 10.005388 13.547876 7.487737 8.760451 29 C 6.293613 9.437996 12.306761 6.094035 7.855579 30 C 6.766266 10.329409 13.491516 7.290427 8.816525 31 C 8.190790 11.720017 14.751588 8.516033 10.053954 32 H 2.768055 2.331921 6.076440 3.305154 4.107341 33 H 3.273875 3.895450 7.443673 2.596886 2.073038 34 H 3.420210 2.313098 6.347860 3.356073 2.059636 35 H 4.383693 4.944891 6.932889 2.537872 5.198531 36 H 4.783821 3.889495 5.442608 3.111152 5.176195 37 H 3.819204 4.587146 7.063887 3.851964 5.940573 38 H 5.210408 4.606235 6.389447 0.977363 2.437199 39 H 6.470356 4.494325 4.497720 2.325086 3.853073 40 H 6.941540 2.570385 2.609832 5.841476 5.228533 41 H 8.362067 5.195137 2.599138 4.755694 5.455545 42 H 5.870237 3.475316 6.144741 4.882711 2.131636 43 H 2.446814 6.822750 11.115071 6.184857 6.699616 44 H 8.009153 6.394817 7.120304 4.610963 3.131567 45 H 4.433102 8.698757 12.676878 7.056379 7.980333 46 H 4.907997 7.459451 10.164633 4.000170 6.054600 47 H 6.775907 10.860307 14.539469 8.524746 9.662872 48 H 7.117378 9.918230 12.428747 6.252107 8.165683 6 7 8 9 10 6 N 0.000000 7 N 5.087532 0.000000 8 N 6.959811 2.254270 0.000000 9 N 7.613168 10.700221 12.682967 0.000000 10 C 3.234313 2.974002 4.502254 10.392028 0.000000 11 C 2.496895 4.451860 5.945107 10.053232 1.562162 12 C 3.586670 2.429019 3.609139 10.442590 1.547258 13 C 4.674783 3.423783 4.418290 11.834795 1.535115 14 C 3.025993 5.383277 7.030924 10.103455 2.553963 15 C 1.299052 4.887182 6.495418 8.873040 2.558700 16 C 5.524702 4.316101 4.703636 12.934400 2.577760 17 C 5.502527 3.703464 4.735400 12.229045 2.548748 18 C 1.377510 5.990195 7.754560 6.865279 4.444296 19 C 6.854967 5.238762 5.257209 14.231072 3.867936 20 C 6.837716 4.732911 5.283080 13.582355 3.844850 21 C 6.056434 2.198907 1.324465 12.278156 3.607559 22 C 2.315317 6.473754 7.943094 7.773498 4.817522 23 C 7.398394 5.387416 5.505676 14.502777 4.333051 24 C 2.454538 6.707732 8.601737 5.395307 5.555487 25 C 6.396333 1.323691 1.353552 11.731646 4.127564 26 C 3.744169 7.882953 9.664394 4.833061 6.842094 27 C 2.832240 6.521391 8.595305 4.833634 5.620860 28 C 4.879228 8.744291 10.591358 3.511097 7.942893 29 C 4.217375 7.534267 9.621708 3.511348 6.913974 30 C 5.073495 8.592709 10.576233 2.591978 7.979162 31 C 6.468103 9.725362 11.713320 1.163412 9.297097 32 H 3.329408 4.966113 6.102710 10.940679 2.143416 33 H 2.967302 2.735211 4.159539 9.469202 2.160894 34 H 4.072258 3.303541 3.919826 11.128246 2.194366 35 H 2.798863 5.293004 7.179300 9.323081 2.833770 36 H 4.064224 5.510113 6.988309 11.070085 2.768569 37 H 3.257652 6.386961 7.989358 10.142838 3.502416 38 H 3.791279 1.917569 4.052945 9.732590 1.934083 39 H 5.276768 3.546541 4.964043 11.529202 2.710484 40 H 7.586261 6.076483 5.815223 15.069651 4.730637 41 H 7.579290 5.306680 5.867245 13.991926 4.714287 42 H 6.410100 3.228085 2.153166 12.885064 4.018080 43 H 3.359338 7.332807 8.683593 7.744233 5.836536 44 H 7.097566 2.103197 2.150493 11.889650 4.960947 45 H 4.107257 8.288642 9.912720 5.634059 7.131448 46 H 2.452739 5.784849 7.942105 5.652540 4.842582 47 H 5.845303 9.690436 11.460227 3.494197 8.920520 48 H 4.846623 7.677271 9.825256 3.494732 7.242532 11 12 13 14 15 11 C 0.000000 12 C 2.546285 0.000000 13 C 2.526920 2.530245 0.000000 14 C 1.531179 3.906168 3.070377 0.000000 15 C 1.505905 2.910790 3.876257 2.487949 0.000000 16 C 3.158105 3.105331 1.395973 3.815405 4.491601 17 C 3.574090 3.638998 1.397103 3.633551 4.922106 18 C 3.675886 4.457746 5.914599 4.279591 2.220850 19 C 4.438980 4.407680 2.451899 4.834610 5.829921 20 C 4.748485 4.805422 2.442805 4.686251 6.175204 21 C 4.910527 2.534051 3.636236 6.129928 5.439198 22 C 3.914491 4.588519 6.198561 4.756682 2.438938 23 C 5.073802 5.089655 2.798046 5.177700 6.532250 24 C 4.942266 5.581560 7.052661 5.333301 3.584856 25 C 5.644578 3.479055 4.239485 6.575403 6.147360 26 C 6.171804 6.716905 8.347021 6.608175 4.730809 27 C 5.225085 5.838250 7.070065 5.380844 4.124304 28 C 7.364294 7.847003 9.452254 7.684395 5.978840 29 C 6.587698 7.106538 8.340851 6.653247 5.509817 30 C 7.548232 8.022339 9.454910 7.708973 6.309699 31 C 8.922717 9.344881 10.754464 9.015184 7.720117 32 H 1.094135 2.814647 2.634791 2.149731 2.107605 33 H 2.795773 1.092975 3.467005 4.150047 2.577671 34 H 2.767878 1.089807 2.829029 4.236578 3.133786 35 H 2.167412 4.190812 3.542326 1.090977 2.747786 36 H 2.172241 4.239923 2.696134 1.092959 3.442954 37 H 2.164133 4.702986 4.011600 1.093108 2.718743 38 H 3.223133 2.410862 2.732418 3.787403 3.751595 39 H 3.765925 3.871517 2.131094 3.652209 4.950545 40 H 5.148218 5.092836 3.427764 5.608239 6.469346 41 H 5.632928 5.712185 3.427836 5.395265 7.033127 42 H 5.103992 2.873561 3.946388 6.409448 5.626237 43 H 4.948612 5.465967 7.200220 5.797005 3.498914 44 H 6.490832 4.462080 5.036635 7.289643 6.982555 45 H 6.357552 6.889256 8.613121 6.914368 4.860846 46 H 4.573996 5.242370 6.226485 4.622067 3.717952 47 H 8.303009 8.747328 10.435222 8.658812 6.874955 48 H 7.051456 7.540577 8.591326 6.982958 6.140715 16 17 18 19 20 16 C 0.000000 17 C 2.371907 0.000000 18 C 6.648498 6.824885 0.000000 19 C 1.385316 2.783646 8.007355 0.000000 20 C 2.759400 1.391788 8.159649 2.425654 0.000000 21 C 3.783164 4.312618 6.828185 4.545921 5.001818 22 C 6.664926 7.301497 1.373750 8.017636 8.567769 23 C 2.368771 2.386262 8.654925 1.387158 1.386294 24 C 7.924427 7.806806 1.470196 9.275021 9.175080 25 C 4.911479 4.343786 7.251273 5.584793 5.078349 26 C 9.136353 9.164743 2.510850 10.501462 10.529899 27 C 8.127617 7.590930 2.482603 9.428109 8.961471 28 C 10.333432 10.160693 3.780262 11.690867 11.538553 29 C 9.449397 8.760402 3.762510 10.732725 10.120365 30 C 10.479536 9.985223 4.273331 11.801717 11.358468 31 C 11.825300 11.203335 5.701877 13.132968 12.566729 32 H 2.738460 3.858516 4.307770 3.970138 4.826049 33 H 4.139945 4.493012 3.632957 5.471979 5.749673 34 H 2.893207 4.122673 4.799863 4.169611 5.117318 35 H 4.550851 3.844582 4.096497 5.568575 4.992529 36 H 3.348152 3.008440 5.346626 4.129590 3.847417 37 H 4.528596 4.635579 4.295536 5.490116 5.578519 38 H 4.022244 2.899411 4.938676 5.076925 4.220020 39 H 3.352760 1.084095 6.618106 3.867683 2.148192 40 H 2.153000 3.867036 8.658202 1.083445 3.411866 41 H 3.843487 2.165811 8.928040 3.401673 1.084164 42 H 3.717697 4.807499 7.102992 4.409323 5.376744 43 H 7.583632 8.340923 2.220324 8.925665 9.593980 44 H 5.797357 4.893389 7.953758 6.367171 5.534477 45 H 9.258110 9.555004 2.744682 10.626109 10.894738 46 H 7.366988 6.633043 2.670674 8.622175 7.991586 47 H 11.263656 11.189936 4.655521 12.630058 12.566697 48 H 9.789935 8.843814 4.630022 11.018313 10.170203 21 22 23 24 25 21 C 0.000000 22 C 6.879195 0.000000 23 C 5.081490 8.856097 0.000000 24 C 7.820547 2.538374 9.810088 0.000000 25 C 2.091001 7.665482 5.633591 7.943755 0.000000 26 C 8.869560 3.026649 11.111734 1.403690 9.067617 27 C 7.979172 3.776384 9.771642 1.403224 7.746580 28 C 9.906354 4.409952 12.217401 2.425788 9.891299 29 C 9.114729 4.958333 11.006805 2.426628 8.690793 30 C 10.022195 5.218173 12.175357 2.803330 9.724020 31 C 11.247679 6.623015 13.446149 4.231896 10.799797 32 H 4.950598 4.212075 4.844413 5.688465 6.038004 33 H 3.197636 3.827367 6.132430 4.661999 3.871530 34 H 2.646792 4.618170 5.108673 6.064551 4.137742 35 H 6.411364 4.869613 5.726342 4.900340 6.528021 36 H 6.155007 5.780679 4.315028 6.397922 6.582794 37 H 7.010447 4.632119 5.932085 5.355982 7.593438 38 H 3.677923 5.672488 5.123762 5.632311 3.139264 39 H 4.691518 7.285454 3.372918 7.430952 4.279285 40 H 5.059627 8.517911 2.162715 9.989636 6.335411 41 H 5.784023 9.439947 2.145529 9.847151 5.542017 42 H 1.081136 6.947536 5.180823 8.210281 3.150609 43 H 7.614650 1.080680 9.827613 2.948066 8.470993 44 H 3.136762 8.483049 6.223360 8.505120 1.081490 45 H 9.026246 2.730111 11.354663 2.165319 9.451680 46 H 7.371192 4.041852 8.867574 2.147370 7.030412 47 H 10.761370 5.069401 13.207176 3.408746 10.807493 48 H 9.437619 5.900128 11.160403 3.409915 8.786346 26 27 28 29 30 26 C 0.000000 27 C 2.415062 0.000000 28 C 1.384992 2.789303 0.000000 29 C 2.790372 1.385847 2.428016 0.000000 30 C 2.412510 2.411716 1.403287 1.402133 0.000000 31 C 3.718116 3.718298 2.452819 2.452724 1.428566 32 H 6.807574 6.144142 8.076258 7.523380 8.394533 33 H 5.742554 4.974439 6.846271 6.213876 7.054334 34 H 7.092907 6.524729 8.313418 7.832868 8.645617 35 H 6.236434 4.692837 7.178154 5.879849 7.030056 36 H 7.690142 6.369943 8.750857 7.610914 8.721266 37 H 6.512598 5.552646 7.611349 6.804102 7.743345 38 H 6.957568 5.289744 7.814491 6.367533 7.561956 39 H 8.818605 7.035807 9.706778 8.112930 9.397503 40 H 11.157145 10.251159 12.395411 11.583156 12.596115 41 H 11.227382 9.502928 12.163197 10.584001 11.875257 42 H 9.190145 8.530256 10.306995 9.721324 10.553796 43 H 2.919380 4.321868 4.254887 5.321997 5.298679 44 H 9.628194 8.157359 10.339942 8.979870 10.046418 45 H 1.084859 3.404987 2.130417 3.875127 3.388917 46 H 3.393836 1.084088 3.873322 2.146946 3.397814 47 H 2.146679 3.874031 1.084736 3.410747 2.159926 48 H 3.875243 2.148277 3.410907 1.084878 2.158753 31 32 33 34 35 31 C 0.000000 32 H 9.794865 0.000000 33 H 8.372205 3.251433 0.000000 34 H 10.007067 2.605759 1.778874 0.000000 35 H 8.272043 3.059472 4.266353 4.749142 0.000000 36 H 10.000964 2.496952 4.716842 4.526787 1.776082 37 H 9.052698 2.474029 4.854692 4.877315 1.774163 38 H 8.729922 4.034379 2.601764 3.461219 3.492720 39 H 10.546923 4.318776 4.530761 4.581798 3.544000 40 H 13.954088 4.494787 6.149666 4.650912 6.437900 41 H 13.020617 5.805863 6.602768 6.116925 5.554174 42 H 11.825266 4.915601 3.579354 2.546685 6.847341 43 H 6.632802 5.144670 4.666891 5.399304 5.926218 44 H 11.025136 6.968823 4.766711 5.189950 7.122410 45 H 4.581248 6.838395 5.932358 7.103983 6.702724 46 H 4.596730 5.579234 4.499058 6.025571 3.833326 47 H 2.676041 8.952834 7.727998 9.148375 8.198263 48 H 2.676007 8.053423 6.712399 8.361514 6.095115 36 37 38 39 40 36 H 0.000000 37 H 1.772148 0.000000 38 H 3.990411 4.822261 0.000000 39 H 3.169916 4.710435 2.411923 0.000000 40 H 4.931031 6.133129 6.055644 4.951038 0.000000 41 H 4.519682 6.286793 4.768023 2.498572 4.300561 42 H 6.422055 7.188070 4.509337 5.361989 4.704835 43 H 6.815863 5.592754 6.667071 8.346163 9.357986 44 H 7.266587 8.339028 3.663052 4.663146 7.153049 45 H 8.000772 6.727092 7.475931 9.320891 11.192820 46 H 5.539360 4.939301 4.389427 6.021430 9.497774 47 H 9.736543 8.525876 8.840934 10.762806 13.296533 48 H 7.856722 7.215679 6.461413 8.090375 11.926644 41 42 43 44 45 41 H 0.000000 42 H 6.248629 0.000000 43 H 10.485315 7.610088 0.000000 44 H 5.809013 4.167832 9.290746 0.000000 45 H 11.664026 9.224080 2.256863 10.095078 0.000000 46 H 8.486085 7.986895 4.794175 7.415856 4.298089 47 H 13.213277 11.114200 4.702968 11.263372 2.452530 48 H 10.529402 10.133579 6.343867 8.956508 4.959973 46 47 48 46 H 0.000000 47 H 4.958056 0.000000 48 H 2.479445 4.306784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739216 0.0624063 0.0594905 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5753992947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000013 -0.000093 -0.000031 Rot= 1.000000 -0.000036 -0.000003 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2169 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1447 725. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20944118 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000004172 -0.000027762 2 9 0.000000644 -0.000006437 -0.000003328 3 9 -0.000028914 -0.000000692 -0.000006323 4 8 -0.000011005 0.000008090 -0.000000840 5 7 -0.000013684 0.000060948 0.000042099 6 7 -0.000001357 0.000009036 0.000017142 7 7 0.000003856 -0.000005746 -0.000015835 8 7 -0.000000579 -0.000007575 -0.000005619 9 7 -0.000024308 0.000002393 0.000015920 10 6 0.000000082 -0.000038388 0.000021047 11 6 0.000000970 0.000034752 -0.000015997 12 6 -0.000003865 -0.000010650 -0.000032573 13 6 -0.000000888 0.000005465 -0.000019990 14 6 -0.000003000 0.000006450 0.000007781 15 6 0.000001520 -0.000007793 0.000007129 16 6 0.000022681 -0.000004678 0.000014634 17 6 0.000013291 0.000005338 0.000013483 18 6 0.000012278 0.000005167 -0.000006509 19 6 -0.000040384 0.000000607 -0.000031358 20 6 -0.000017567 -0.000002181 -0.000001578 21 6 0.000009187 -0.000030922 -0.000011859 22 6 -0.000003013 -0.000007793 -0.000000011 23 6 0.000047885 0.000002775 0.000028646 24 6 -0.000004653 -0.000008763 -0.000012549 25 6 0.000013588 -0.000006396 0.000016851 26 6 -0.000006288 0.000010994 -0.000021488 27 6 -0.000002417 -0.000017334 0.000031010 28 6 -0.000017814 0.000001516 -0.000022911 29 6 0.000013419 0.000003460 0.000008085 30 6 -0.000006263 0.000002100 0.000017926 31 6 0.000041458 0.000000664 -0.000036098 32 1 -0.000000384 -0.000012341 0.000006406 33 1 0.000001709 0.000003125 -0.000000924 34 1 0.000003724 -0.000004248 0.000008092 35 1 -0.000003685 0.000001228 -0.000000028 36 1 -0.000007770 -0.000000991 -0.000008620 37 1 0.000003764 -0.000004794 -0.000007766 38 1 0.000005563 0.000005788 0.000006188 39 1 -0.000001254 0.000004581 0.000000825 40 1 0.000007177 -0.000000505 0.000002086 41 1 0.000003469 0.000004328 0.000005427 42 1 -0.000002630 0.000002430 0.000013106 43 1 -0.000000790 -0.000006557 -0.000003353 44 1 -0.000002877 0.000003889 0.000008353 45 1 0.000002108 -0.000001888 0.000008540 46 1 -0.000004808 0.000003650 -0.000006057 47 1 0.000001139 -0.000001023 -0.000002300 48 1 0.000000794 0.000003092 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060948 RMS 0.000014796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029383 RMS 0.000007431 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.16D-07 DEPred=-1.18D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 4.84D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00114 0.00332 0.00400 0.00498 0.00710 Eigenvalues --- 0.00796 0.00987 0.01277 0.01491 0.01681 Eigenvalues --- 0.01717 0.01758 0.01797 0.02001 0.02050 Eigenvalues --- 0.02062 0.02125 0.02132 0.02160 0.02167 Eigenvalues --- 0.02171 0.02172 0.02183 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02270 0.02275 Eigenvalues --- 0.02395 0.02499 0.02502 0.02647 0.02917 Eigenvalues --- 0.03855 0.04184 0.04819 0.04980 0.05252 Eigenvalues --- 0.05498 0.05600 0.05677 0.05753 0.05936 Eigenvalues --- 0.06631 0.07826 0.08369 0.09359 0.12794 Eigenvalues --- 0.14832 0.15885 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16091 0.16144 0.16180 0.17098 Eigenvalues --- 0.17389 0.18896 0.19321 0.21985 0.22292 Eigenvalues --- 0.22661 0.23033 0.23491 0.23827 0.24109 Eigenvalues --- 0.24454 0.24679 0.24719 0.24953 0.24989 Eigenvalues --- 0.25006 0.25196 0.25585 0.25867 0.26018 Eigenvalues --- 0.27197 0.27635 0.29076 0.29738 0.30552 Eigenvalues --- 0.31621 0.31974 0.32973 0.33365 0.34430 Eigenvalues --- 0.34463 0.34497 0.34579 0.34791 0.35084 Eigenvalues --- 0.35397 0.35400 0.35463 0.35475 0.35513 Eigenvalues --- 0.35568 0.35619 0.35807 0.35883 0.36001 Eigenvalues --- 0.36354 0.40151 0.41437 0.41629 0.42306 Eigenvalues --- 0.42831 0.43470 0.44712 0.45466 0.46238 Eigenvalues --- 0.46612 0.46807 0.47271 0.47505 0.47564 Eigenvalues --- 0.47794 0.48347 0.48746 0.50553 0.52131 Eigenvalues --- 0.52989 0.53664 0.55783 0.57717 0.61408 Eigenvalues --- 0.63323 0.66109 1.27347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.15145077D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90489 -0.34543 -0.54870 -0.14695 0.10075 RFO-DIIS coefs: 0.04363 -0.00819 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00159063 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000180 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 3.30708 -0.00002 0.00036 -0.00021 0.00015 3.30724 R2 3.23544 -0.00000 -0.00010 0.00004 -0.00006 3.23538 R3 2.55515 -0.00000 0.00007 -0.00003 0.00004 2.55519 R4 2.53413 0.00003 -0.00010 0.00008 -0.00002 2.53411 R5 2.65694 -0.00000 -0.00016 0.00006 -0.00010 2.65684 R6 1.84695 0.00000 -0.00006 0.00004 -0.00002 1.84693 R7 2.55381 0.00001 -0.00009 0.00004 -0.00005 2.55377 R8 2.73981 0.00001 -0.00008 0.00008 0.00000 2.73981 R9 2.53614 -0.00002 0.00007 -0.00005 0.00001 2.53615 R10 2.45485 -0.00001 -0.00006 0.00002 -0.00005 2.45481 R11 2.60312 -0.00000 0.00011 -0.00004 0.00007 2.60318 R12 2.50141 -0.00001 -0.00001 -0.00001 -0.00002 2.50139 R13 2.50288 -0.00000 0.00001 -0.00002 -0.00001 2.50287 R14 2.55784 -0.00000 0.00010 -0.00005 0.00005 2.55789 R15 2.19853 -0.00003 0.00004 -0.00004 0.00001 2.19854 R16 2.95206 -0.00002 0.00007 -0.00006 0.00001 2.95207 R17 2.92389 -0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 0.00002 0.00000 2.90095 R19 2.89351 -0.00000 -0.00004 0.00002 -0.00002 2.89349 R20 2.84575 -0.00000 -0.00004 0.00002 -0.00003 2.84572 R21 2.06762 0.00001 -0.00002 0.00002 -0.00000 2.06761 R22 2.06542 0.00000 -0.00001 0.00001 0.00000 2.06543 R23 2.05944 0.00001 -0.00004 0.00003 -0.00001 2.05943 R24 2.63801 0.00000 -0.00013 0.00008 -0.00006 2.63795 R25 2.64014 -0.00001 0.00012 -0.00007 0.00005 2.64019 R26 2.06165 -0.00000 0.00003 -0.00002 0.00001 2.06165 R27 2.06539 0.00001 -0.00002 0.00003 0.00001 2.06540 R28 2.06567 0.00001 -0.00000 0.00001 0.00001 2.06568 R29 2.61787 0.00002 0.00001 0.00003 0.00004 2.61790 R30 2.63010 0.00001 -0.00009 0.00005 -0.00004 2.63006 R31 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59601 0.00000 -0.00003 0.00001 -0.00002 2.59599 R33 2.77827 -0.00001 -0.00003 0.00000 -0.00003 2.77824 R34 2.62135 -0.00002 -0.00000 -0.00004 -0.00004 2.62131 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61972 -0.00000 0.00009 -0.00005 0.00004 2.61976 R37 2.04877 -0.00001 0.00001 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00002 0.00002 0.00000 2.04305 R39 2.04219 -0.00000 -0.00001 0.00000 -0.00001 2.04218 R40 2.65259 -0.00001 0.00003 -0.00003 0.00000 2.65259 R41 2.65171 -0.00002 0.00002 -0.00003 -0.00001 2.65169 R42 2.04372 0.00000 -0.00001 0.00000 -0.00001 2.04371 R43 2.61726 0.00000 0.00006 -0.00003 0.00003 2.61728 R44 2.05009 0.00001 -0.00005 0.00005 -0.00000 2.05008 R45 2.61887 0.00001 -0.00002 0.00002 0.00000 2.61888 R46 2.04863 0.00001 -0.00001 0.00001 0.00001 2.04863 R47 2.65183 -0.00002 -0.00001 -0.00002 -0.00003 2.65180 R48 2.04985 0.00000 -0.00003 0.00001 -0.00001 2.04984 R49 2.64965 -0.00001 0.00003 -0.00003 0.00000 2.64965 R50 2.05012 -0.00000 -0.00003 0.00001 -0.00001 2.05011 R51 2.69960 0.00002 -0.00006 0.00006 0.00000 2.69960 A1 1.56320 0.00001 -0.00009 0.00006 -0.00003 1.56316 A2 1.86944 0.00000 0.00010 -0.00006 0.00004 1.86948 A3 2.09805 -0.00003 0.00003 -0.00007 -0.00004 2.09802 A4 1.91022 0.00002 -0.00003 0.00007 0.00003 1.91025 A5 2.27457 0.00001 0.00002 -0.00000 0.00001 2.27458 A6 1.95671 0.00001 0.00001 0.00003 0.00004 1.95674 A7 1.79368 -0.00001 0.00004 -0.00007 -0.00003 1.79365 A8 1.79180 0.00001 -0.00008 0.00003 -0.00005 1.79176 A9 1.87353 0.00001 0.00013 -0.00010 0.00003 1.87356 A10 1.90492 -0.00002 0.00020 -0.00019 0.00001 1.90493 A11 1.93153 0.00000 -0.00005 0.00003 -0.00001 1.93152 A12 1.91895 0.00001 -0.00021 0.00019 -0.00002 1.91893 A13 1.90835 -0.00001 -0.00008 0.00005 -0.00003 1.90832 A14 1.92587 0.00001 0.00000 0.00001 0.00002 1.92589 A15 1.94258 -0.00001 0.00010 -0.00008 0.00002 1.94259 A16 1.97233 0.00000 -0.00004 0.00006 0.00002 1.97236 A17 1.85447 0.00001 -0.00019 0.00015 -0.00004 1.85443 A18 1.91995 0.00001 -0.00016 0.00012 -0.00004 1.91991 A19 1.89889 -0.00000 0.00009 -0.00010 -0.00001 1.89888 A20 1.87184 -0.00001 0.00021 -0.00017 0.00004 1.87188 A21 1.94716 -0.00000 -0.00012 0.00011 -0.00001 1.94715 A22 1.89209 -0.00001 0.00000 -0.00005 -0.00005 1.89204 A23 1.87693 0.00001 0.00010 -0.00004 0.00005 1.87698 A24 1.89607 0.00000 0.00003 0.00001 0.00004 1.89611 A25 1.94526 -0.00000 -0.00002 -0.00001 -0.00003 1.94524 A26 1.90531 -0.00000 0.00000 -0.00001 -0.00001 1.90530 A27 2.14821 -0.00000 0.00020 -0.00009 0.00011 2.14832 A28 2.10599 -0.00000 -0.00011 0.00005 -0.00006 2.10593 A29 2.02897 0.00000 -0.00009 0.00004 -0.00005 2.02892 A30 1.92632 -0.00000 0.00005 -0.00003 0.00002 1.92634 A31 1.93095 0.00000 0.00003 -0.00000 0.00003 1.93098 A32 1.91960 0.00001 -0.00006 0.00006 0.00000 1.91960 A33 1.89942 -0.00000 0.00002 -0.00003 -0.00001 1.89941 A34 1.89622 -0.00000 -0.00003 -0.00000 -0.00003 1.89619 A35 1.89054 -0.00000 -0.00001 0.00000 -0.00001 1.89053 A36 1.98168 -0.00000 -0.00002 -0.00001 -0.00003 1.98165 A37 2.10846 -0.00001 -0.00003 -0.00002 -0.00004 2.10841 A38 2.19265 0.00002 0.00004 0.00003 0.00007 2.19272 A39 2.08306 0.00000 -0.00002 0.00003 0.00000 2.08306 A40 2.04178 0.00000 -0.00008 0.00002 -0.00006 2.04173 A41 2.15835 -0.00000 0.00010 -0.00005 0.00005 2.15840 A42 2.13462 -0.00000 0.00003 -0.00001 0.00001 2.13463 A43 2.05661 0.00000 -0.00001 0.00001 0.00000 2.05661 A44 2.09193 0.00000 -0.00002 0.00000 -0.00002 2.09192 A45 2.00028 -0.00001 -0.00005 -0.00001 -0.00006 2.00022 A46 2.07753 -0.00001 -0.00002 -0.00000 -0.00002 2.07751 A47 2.20537 0.00001 0.00007 0.00001 0.00008 2.20545 A48 2.04875 -0.00000 0.00000 -0.00001 -0.00000 2.04874 A49 2.11045 -0.00001 0.00001 -0.00003 -0.00002 2.11043 A50 2.12399 0.00001 -0.00002 0.00004 0.00002 2.12401 A51 2.06647 0.00000 0.00004 -0.00002 0.00002 2.06649 A52 2.12113 -0.00000 0.00002 -0.00002 -0.00000 2.12113 A53 2.09559 0.00000 -0.00006 0.00004 -0.00002 2.09556 A54 1.92712 -0.00001 0.00005 -0.00005 0.00000 1.92712 A55 2.14404 0.00001 -0.00016 0.00012 -0.00005 2.14399 A56 2.21201 -0.00000 0.00011 -0.00007 0.00005 2.21206 A57 1.92289 -0.00000 0.00015 -0.00007 0.00008 1.92297 A58 2.10611 0.00000 -0.00016 0.00006 -0.00010 2.10602 A59 2.25417 0.00000 0.00001 0.00001 0.00002 2.25419 A60 2.06902 -0.00000 0.00008 -0.00004 0.00004 2.06907 A61 2.08495 -0.00000 0.00000 -0.00001 -0.00001 2.08494 A62 2.12921 0.00001 -0.00008 0.00005 -0.00003 2.12917 A63 2.12512 0.00001 0.00005 0.00001 0.00006 2.12518 A64 2.08596 -0.00000 -0.00004 0.00002 -0.00002 2.08594 A65 2.07210 -0.00001 -0.00001 -0.00003 -0.00004 2.07206 A66 2.00192 0.00000 0.00001 0.00003 0.00004 2.00197 A67 2.12290 0.00000 0.00001 -0.00001 -0.00000 2.12290 A68 2.15835 -0.00000 -0.00002 -0.00002 -0.00004 2.15830 A69 2.10985 0.00000 -0.00000 0.00001 0.00001 2.10986 A70 2.10144 0.00000 0.00007 -0.00001 0.00006 2.10150 A71 2.07188 -0.00000 -0.00007 -0.00000 -0.00007 2.07181 A72 2.11058 0.00000 0.00004 -0.00000 0.00004 2.11062 A73 2.07391 0.00000 -0.00007 0.00003 -0.00003 2.07387 A74 2.09870 -0.00000 0.00002 -0.00003 -0.00001 2.09869 A75 2.09120 0.00001 -0.00004 0.00005 0.00001 2.09121 A76 2.09864 -0.00000 0.00001 -0.00002 -0.00001 2.09862 A77 2.09334 -0.00001 0.00003 -0.00003 0.00000 2.09334 A78 2.09044 0.00001 -0.00005 0.00004 -0.00001 2.09043 A79 2.09981 -0.00000 0.00004 -0.00002 0.00002 2.09983 A80 2.09293 -0.00000 0.00001 -0.00002 -0.00001 2.09292 A81 2.09219 -0.00002 0.00006 -0.00007 -0.00001 2.09218 A82 2.09486 0.00001 -0.00006 0.00005 -0.00000 2.09486 A83 2.09614 0.00000 -0.00001 0.00002 0.00001 2.09615 A84 3.14160 -0.00001 -0.00029 0.00027 -0.00003 3.14157 A85 3.14153 -0.00002 0.00017 -0.00051 -0.00034 3.14120 D1 0.00675 0.00000 -0.00008 0.00018 0.00010 0.00685 D2 3.11961 0.00000 -0.00010 0.00022 0.00012 3.11973 D3 -0.00426 -0.00000 0.00015 -0.00025 -0.00010 -0.00436 D4 3.13300 0.00000 0.00029 -0.00006 0.00023 3.13323 D5 -2.80576 -0.00000 0.00075 -0.00014 0.00061 -2.80515 D6 -0.72659 0.00001 0.00068 -0.00007 0.00061 -0.72597 D7 1.39609 0.00001 0.00079 -0.00015 0.00063 1.39672 D8 3.11472 -0.00000 0.00043 -0.00011 0.00032 3.11505 D9 -0.00147 0.00000 -0.00024 0.00025 0.00001 -0.00145 D10 -0.98012 0.00000 -0.00032 0.00022 -0.00011 -0.98023 D11 1.10700 0.00000 -0.00036 0.00026 -0.00010 1.10690 D12 -3.11827 -0.00000 -0.00030 0.00019 -0.00011 -3.11837 D13 2.13005 -0.00001 0.00050 -0.00023 0.00028 2.13033 D14 -2.06601 -0.00001 0.00047 -0.00018 0.00028 -2.06573 D15 -0.00809 -0.00001 0.00053 -0.00025 0.00028 -0.00781 D16 -0.00353 -0.00000 0.00018 -0.00005 0.00013 -0.00341 D17 -3.13851 -0.00000 -0.00010 -0.00002 -0.00012 -3.13863 D18 -3.11633 0.00001 -0.00058 0.00036 -0.00023 -3.11656 D19 0.03188 0.00001 -0.00086 0.00039 -0.00048 0.03141 D20 -0.00721 -0.00000 -0.00000 -0.00006 -0.00007 -0.00727 D21 -3.11844 -0.00000 0.00002 -0.00010 -0.00009 -3.11852 D22 0.00388 -0.00000 0.00012 -0.00014 -0.00001 0.00387 D23 -3.13428 -0.00000 -0.00007 -0.00004 -0.00011 -3.13438 D24 0.00609 -0.00001 0.00023 -0.00038 -0.00015 0.00594 D25 -3.14014 -0.00000 0.00006 0.00000 0.00006 -3.14008 D26 0.00673 -0.00000 -0.00003 -0.00017 -0.00020 0.00653 D27 3.14138 -0.00000 0.00026 -0.00020 0.00006 3.14144 D28 -0.00814 0.00001 -0.00013 0.00035 0.00022 -0.00792 D29 3.13819 -0.00000 0.00005 -0.00004 0.00001 3.13819 D30 -0.92449 -0.00001 0.00018 -0.00029 -0.00011 -0.92460 D31 1.24610 0.00000 0.00001 -0.00014 -0.00013 1.24597 D32 -2.98904 -0.00000 0.00013 -0.00022 -0.00009 -2.98913 D33 -2.99463 0.00000 -0.00002 -0.00011 -0.00013 -2.99476 D34 -0.82404 0.00001 -0.00018 0.00003 -0.00015 -0.82419 D35 1.22400 0.00001 -0.00007 -0.00004 -0.00011 1.22389 D36 1.17166 -0.00001 0.00015 -0.00028 -0.00013 1.17153 D37 -2.94093 0.00000 -0.00001 -0.00014 -0.00015 -2.94108 D38 -0.89289 -0.00000 0.00011 -0.00021 -0.00011 -0.89300 D39 1.15777 -0.00001 -0.00033 -0.00007 -0.00041 1.15736 D40 -0.92700 -0.00000 -0.00028 -0.00008 -0.00036 -0.92736 D41 -3.02697 -0.00000 -0.00030 -0.00006 -0.00036 -3.02733 D42 -3.07470 -0.00001 -0.00018 -0.00019 -0.00037 -3.07507 D43 1.12372 0.00000 -0.00013 -0.00020 -0.00033 1.12340 D44 -0.97625 0.00000 -0.00014 -0.00018 -0.00033 -0.97657 D45 -0.96833 -0.00001 -0.00041 0.00000 -0.00041 -0.96874 D46 -3.05310 0.00000 -0.00036 -0.00000 -0.00036 -3.05346 D47 1.13012 0.00000 -0.00037 0.00001 -0.00036 1.12976 D48 -3.09852 -0.00000 -0.00016 -0.00035 -0.00051 -3.09903 D49 0.04847 0.00000 0.00001 -0.00048 -0.00047 0.04801 D50 1.12447 -0.00000 -0.00024 -0.00028 -0.00053 1.12394 D51 -2.01173 -0.00000 -0.00008 -0.00040 -0.00048 -2.01221 D52 -0.98823 -0.00002 0.00006 -0.00056 -0.00050 -0.98872 D53 2.15876 -0.00001 0.00023 -0.00068 -0.00045 2.15831 D54 1.12761 -0.00000 -0.00026 0.00004 -0.00022 1.12738 D55 -0.97571 0.00000 -0.00033 0.00009 -0.00024 -0.97595 D56 -3.06359 -0.00000 -0.00030 0.00005 -0.00025 -3.06384 D57 -1.07225 -0.00000 -0.00016 -0.00008 -0.00024 -1.07249 D58 3.10763 -0.00000 -0.00023 -0.00002 -0.00026 3.10737 D59 1.01975 -0.00000 -0.00020 -0.00006 -0.00027 1.01948 D60 -3.11796 0.00000 -0.00038 0.00011 -0.00026 -3.11822 D61 1.06192 0.00000 -0.00045 0.00017 -0.00028 1.06164 D62 -1.02596 0.00000 -0.00042 0.00013 -0.00029 -1.02625 D63 1.93077 0.00000 0.00022 0.00013 0.00036 1.93113 D64 -1.24323 0.00001 0.00020 0.00018 0.00038 -1.24285 D65 -2.16951 0.00000 0.00020 0.00017 0.00037 -2.16914 D66 0.93967 0.00000 0.00018 0.00021 0.00039 0.94007 D67 -0.10703 -0.00000 0.00034 0.00002 0.00036 -0.10667 D68 3.00215 -0.00000 0.00032 0.00006 0.00039 3.00254 D69 -0.00091 -0.00000 0.00004 -0.00002 0.00002 -0.00089 D70 -3.14139 -0.00000 0.00014 -0.00013 0.00002 -3.14137 D71 3.13551 -0.00000 -0.00012 0.00010 -0.00003 3.13548 D72 -0.00497 -0.00000 -0.00002 -0.00001 -0.00003 -0.00500 D73 3.14083 -0.00000 -0.00011 0.00008 -0.00002 3.14081 D74 0.00759 -0.00000 -0.00016 0.00010 -0.00005 0.00753 D75 0.00428 0.00000 0.00005 -0.00003 0.00002 0.00430 D76 -3.12896 0.00000 0.00000 -0.00001 -0.00001 -3.12897 D77 -3.13838 0.00000 0.00010 -0.00007 0.00002 -3.13836 D78 0.00320 0.00000 0.00011 -0.00008 0.00003 0.00323 D79 0.00212 0.00000 -0.00001 0.00003 0.00002 0.00215 D80 -3.13948 0.00000 0.00001 0.00002 0.00003 -3.13945 D81 -0.00087 0.00000 -0.00005 0.00005 -0.00000 -0.00087 D82 -3.14097 -0.00000 0.00000 -0.00001 -0.00000 -3.14097 D83 3.13221 0.00000 -0.00000 0.00003 0.00002 3.13223 D84 -0.00789 0.00000 0.00005 -0.00003 0.00002 -0.00786 D85 0.00126 0.00000 -0.00018 0.00027 0.00009 0.00135 D86 -3.13552 -0.00000 -0.00034 0.00007 -0.00028 -3.13579 D87 3.13913 0.00000 0.00002 0.00016 0.00019 3.13932 D88 0.00235 -0.00000 -0.00014 -0.00004 -0.00018 0.00217 D89 -3.05149 -0.00001 -0.00244 -0.00031 -0.00275 -3.05424 D90 0.09045 -0.00001 -0.00255 -0.00018 -0.00273 0.08773 D91 0.09398 -0.00001 -0.00266 -0.00020 -0.00285 0.09112 D92 -3.04727 -0.00001 -0.00276 -0.00007 -0.00283 -3.05009 D93 -3.14150 0.00000 -0.00005 0.00005 0.00000 -3.14150 D94 0.00165 0.00000 0.00001 -0.00001 -0.00000 0.00165 D95 0.00010 0.00000 -0.00006 0.00006 -0.00000 0.00010 D96 -3.13993 0.00000 -0.00001 -0.00000 -0.00001 -3.13994 D97 3.14092 -0.00000 0.00007 -0.00009 -0.00001 3.14091 D98 -0.00225 -0.00000 0.00002 -0.00003 -0.00000 -0.00225 D99 -0.00215 -0.00000 0.00002 -0.00003 -0.00001 -0.00216 D100 3.13787 0.00000 -0.00003 0.00003 -0.00000 3.13787 D101 -3.13695 -0.00000 -0.00023 0.00008 -0.00015 -3.13709 D102 0.01137 -0.00000 -0.00043 0.00008 -0.00035 0.01102 D103 0.00430 -0.00000 -0.00013 -0.00005 -0.00018 0.00412 D104 -3.13057 -0.00000 -0.00033 -0.00005 -0.00038 -3.13095 D105 3.13788 -0.00000 0.00019 -0.00008 0.00011 3.13799 D106 -0.00180 -0.00000 0.00017 -0.00008 0.00009 -0.00171 D107 -0.00337 0.00000 0.00009 0.00005 0.00014 -0.00324 D108 3.14013 0.00000 0.00007 0.00005 0.00012 3.14025 D109 -0.00228 0.00000 0.00007 0.00002 0.00008 -0.00220 D110 -3.14060 0.00000 -0.00001 0.00000 -0.00001 -3.14061 D111 3.13270 0.00000 0.00027 0.00002 0.00029 3.13298 D112 -0.00563 0.00000 0.00020 -0.00000 0.00020 -0.00543 D113 0.00045 0.00000 0.00000 -0.00001 -0.00001 0.00044 D114 -3.13988 -0.00000 -0.00004 -0.00001 -0.00005 -3.13993 D115 3.14010 0.00000 0.00003 -0.00001 0.00001 3.14011 D116 -0.00023 -0.00000 -0.00002 -0.00001 -0.00003 -0.00026 D117 -0.00072 0.00000 0.00003 0.00002 0.00005 -0.00068 D118 -3.14106 0.00000 0.00001 -0.00000 0.00000 -3.14106 D119 3.13761 0.00000 0.00010 0.00003 0.00014 3.13775 D120 -0.00273 0.00000 0.00008 0.00001 0.00009 -0.00263 D121 0.00163 -0.00000 -0.00006 -0.00002 -0.00008 0.00155 D122 -3.14122 -0.00000 -0.00004 0.00000 -0.00004 -3.14125 D123 -3.14122 -0.00000 -0.00002 -0.00002 -0.00004 -3.14126 D124 -0.00088 -0.00000 0.00001 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.010240 0.000006 NO RMS Displacement 0.001591 0.000004 NO Predicted change in Energy=-9.811133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752204 -1.705290 2.573586 2 9 0 -3.571456 -1.130406 1.737452 3 9 0 -7.008763 -1.120671 -1.436935 4 8 0 -0.871315 0.278705 -1.260456 5 7 0 -2.128000 2.043989 0.715755 6 7 0 1.549120 -1.019416 0.236736 7 7 0 -1.819770 2.737843 -0.402202 8 7 0 -3.478105 3.768110 0.724917 9 7 0 8.652013 0.948697 -1.669955 10 6 0 -1.560445 -0.213012 -0.137969 11 6 0 -0.887610 -1.563465 0.266920 12 6 0 -1.437153 0.806092 1.019712 13 6 0 -3.037295 -0.461813 -0.475004 14 6 0 -0.806721 -2.523447 -0.923193 15 6 0 0.477668 -1.381577 0.875723 16 6 0 -3.969531 -0.904093 0.465199 17 6 0 -3.516798 -0.255941 -1.771023 18 6 0 2.651943 -0.968444 1.060635 19 6 0 -5.304539 -1.132654 0.174228 20 6 0 -4.848150 -0.471619 -2.114536 21 6 0 -3.117437 2.670024 1.371692 22 6 0 2.405108 -1.308987 2.368406 23 6 0 -5.721115 -0.906900 -1.129479 24 6 0 3.947557 -0.565678 0.494419 25 6 0 -2.659676 3.759742 -0.353172 26 6 0 5.127004 -0.593187 1.255010 27 6 0 4.016209 -0.140580 -0.841094 28 6 0 6.337124 -0.204676 0.704637 29 6 0 5.221275 0.249603 -1.403368 30 6 0 6.391489 0.220624 -0.631530 31 6 0 7.637402 0.621711 -1.203929 32 1 0 -1.528763 -2.006918 1.034645 33 1 0 -0.379019 1.030817 1.176070 34 1 0 -1.859694 0.412479 1.943940 35 1 0 -0.153067 -2.116150 -1.695905 36 1 0 -1.798249 -2.690094 -1.351763 37 1 0 -0.406079 -3.487448 -0.599031 38 1 0 -1.069509 1.233637 -1.324037 39 1 0 -2.811910 0.076149 -2.524753 40 1 0 -5.990631 -1.474304 0.939996 41 1 0 -5.206697 -0.308376 -3.124588 42 1 0 -3.531118 2.300725 2.299777 43 1 0 3.088325 -1.344266 3.204966 44 1 0 -2.672785 4.520569 -1.121666 45 1 0 5.107077 -0.926474 2.287210 46 1 0 3.106534 -0.119879 -1.430428 47 1 0 7.242380 -0.230923 1.301681 48 1 0 5.262564 0.577985 -2.436521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441132 0.000000 3 F 8.755493 4.678878 0.000000 4 O 4.612150 4.273618 6.297433 0.000000 5 N 5.079783 3.633760 6.202500 2.932729 0.000000 6 N 2.562491 5.337112 8.720595 3.128131 4.809898 7 N 5.933952 4.754984 6.548623 2.771918 1.351395 8 N 7.160390 5.002939 6.406195 4.786754 2.189854 9 N 9.351913 12.858705 15.798623 9.555645 11.095042 10 C 3.863647 2.898790 5.674092 1.405938 2.478914 11 C 2.833692 3.090799 6.369278 2.393059 3.841061 12 C 3.676254 2.969920 6.386734 2.407796 1.449844 13 C 5.020003 2.372194 4.139078 2.420076 2.919549 14 C 3.914983 4.082078 6.379423 2.823114 5.029254 15 C 1.750114 4.147417 7.839841 3.023169 4.306924 16 C 5.232780 1.352149 3.591929 3.738427 3.484996 17 C 6.261039 3.616223 3.612920 2.746835 3.660944 18 C 2.537907 6.262189 9.979493 4.399567 5.660526 19 C 6.539798 2.333934 2.345287 4.868647 4.524899 20 C 7.407050 4.111174 2.355560 4.136139 4.662408 21 C 5.963391 3.844890 6.115568 4.206148 1.342073 22 C 1.712089 6.012431 10.155642 5.140463 5.875608 23 C 7.500264 3.590303 1.340994 4.994334 5.002311 24 C 3.978936 7.641963 11.139079 5.197508 6.616021 25 C 7.076256 5.395887 6.626276 4.017341 2.090238 26 C 4.702584 8.728377 12.441931 6.562591 7.738254 27 C 4.976152 8.074734 11.084476 4.923368 6.704284 28 C 6.077511 10.005181 13.547622 7.487111 8.758706 29 C 6.293676 9.438289 12.306608 6.094335 7.856357 30 C 6.766347 10.329455 13.491276 7.290216 8.815982 31 C 8.190879 11.720074 14.751282 8.515815 10.053414 32 H 2.768054 2.331268 6.076557 3.305117 4.107386 33 H 3.273988 3.895856 7.443803 2.597054 2.073003 34 H 3.421025 2.313712 6.347738 3.356031 2.059672 35 H 4.383705 4.944190 6.932432 2.537878 5.198387 36 H 4.783619 3.888462 5.442408 3.111480 5.176380 37 H 3.818796 4.586330 7.063934 3.851991 5.940579 38 H 5.210315 4.606642 6.389856 0.977353 2.436765 39 H 6.470663 4.494338 4.497699 2.324948 3.852404 40 H 6.941743 2.570332 2.609876 5.841441 5.229588 41 H 8.362359 5.195111 2.599123 4.755542 5.455294 42 H 5.871113 3.477139 6.145160 4.882457 2.131614 43 H 2.446721 6.822905 11.115234 6.184883 6.699738 44 H 8.009167 6.396537 7.122057 4.610637 3.131510 45 H 4.433225 8.698319 12.676772 7.055463 7.977434 46 H 4.908006 7.460039 10.164687 4.001380 6.057125 47 H 6.775978 10.859927 14.539145 8.523867 9.660359 48 H 7.117434 9.918698 12.428599 6.252773 8.167402 6 7 8 9 10 6 N 0.000000 7 N 5.086714 0.000000 8 N 6.959290 2.254312 0.000000 9 N 7.613149 10.698901 12.681651 0.000000 10 C 3.234206 2.973989 4.502368 10.391865 0.000000 11 C 2.496908 4.451730 5.945260 10.053201 1.562168 12 C 3.586552 2.428971 3.609146 10.442506 1.547256 13 C 4.674686 3.424247 4.418865 11.834584 1.535115 14 C 3.026141 5.383203 7.031092 10.103519 2.553975 15 C 1.299028 4.886812 6.495395 8.873025 2.558715 16 C 5.524581 4.317123 4.705150 12.934260 2.577809 17 C 5.502501 3.703556 4.735420 12.228709 2.548730 18 C 1.377544 5.989380 7.754040 6.865304 4.444271 19 C 6.854879 5.239908 5.258956 14.230895 3.868003 20 C 6.837661 4.733267 5.283447 13.581949 3.844827 21 C 6.056141 2.198918 1.324459 12.277400 3.607658 22 C 2.315294 6.473230 7.942932 7.773630 4.817541 23 C 7.398345 5.388282 5.506869 14.502488 4.333099 24 C 2.454543 6.706656 8.600889 5.395346 5.555391 25 C 6.395491 1.323678 1.353577 11.729885 4.127638 26 C 3.744304 7.880341 9.661770 4.833065 6.841557 27 C 2.832067 6.522009 8.596219 4.833654 5.621273 28 C 4.879315 8.741763 10.588775 3.511078 7.942396 29 C 4.217235 7.534586 9.622302 3.511377 6.914259 30 C 5.073473 8.591493 10.575135 2.591985 7.979029 31 C 6.468075 9.724139 11.712163 1.163416 9.296958 32 H 3.329441 4.966082 6.103017 10.940691 2.143392 33 H 2.967073 2.735076 4.159404 9.469221 2.160921 34 H 4.072454 3.303528 3.919889 11.128511 2.194342 35 H 2.799172 5.292714 7.179191 9.323271 2.833693 36 H 4.064402 5.510411 6.988771 11.070231 2.768715 37 H 3.257682 6.386824 7.989575 10.142746 3.502439 38 H 3.790709 1.917109 4.052542 9.731847 1.934054 39 H 5.276804 3.546009 4.963340 11.528814 2.710445 40 H 7.586128 6.077809 5.817384 15.069500 4.730689 41 H 7.579257 5.306799 5.867237 13.991427 4.714248 42 H 6.410015 3.228076 2.153187 12.884698 4.018088 43 H 3.359326 7.332440 8.683607 7.744492 5.836610 44 H 7.096560 2.103182 2.150489 11.887386 4.961023 45 H 4.107571 8.285008 9.908846 5.634004 7.130664 46 H 2.452375 5.787253 7.944774 5.652572 4.843534 47 H 5.845429 9.687071 11.456601 3.494166 8.919789 48 H 4.846408 7.678730 9.827049 3.494770 7.243099 11 12 13 14 15 11 C 0.000000 12 C 2.546271 0.000000 13 C 2.526902 2.530259 0.000000 14 C 1.531168 3.906169 3.070288 0.000000 15 C 1.505891 2.910871 3.876260 2.487895 0.000000 16 C 3.157898 3.105664 1.395943 3.814879 4.491558 17 C 3.574278 3.638824 1.397130 3.633857 4.922202 18 C 3.675931 4.457731 5.914583 4.279716 2.220888 19 C 4.438857 4.407976 2.451923 4.834149 5.829920 20 C 4.748614 4.805305 2.442817 4.686410 6.175273 21 C 4.910711 2.534065 3.636634 6.130094 5.439323 22 C 3.914460 4.588628 6.198584 4.756615 2.438934 23 C 5.073833 5.089764 2.798094 5.177552 6.532309 24 C 4.942284 5.581468 7.052568 5.333445 3.584859 25 C 5.644579 3.478997 4.240161 6.575472 6.147054 26 C 6.171981 6.715766 8.346615 6.609052 4.730935 27 C 5.224915 5.839345 7.070299 5.380097 4.124173 28 C 7.364420 7.846038 9.451846 7.685118 5.978929 29 C 6.587530 7.107437 8.340980 6.652601 5.509701 30 C 7.548210 8.022283 9.454744 7.709035 6.309687 31 C 8.922680 9.344845 10.754278 9.015211 7.720097 32 H 1.094134 2.814541 2.634779 2.149716 2.107622 33 H 2.795625 1.092976 3.467048 4.150015 2.577550 34 H 2.767978 1.089802 2.828855 4.236610 3.134164 35 H 2.167417 4.190818 3.542062 1.090980 2.747852 36 H 2.172254 4.240000 2.696142 1.092964 3.442921 37 H 2.164129 4.702971 4.011627 1.093112 2.718566 38 H 3.223044 2.410626 2.732689 3.787534 3.751272 39 H 3.766258 3.871176 2.131120 3.652899 4.950709 40 H 5.147991 5.093203 3.427763 5.607593 6.469283 41 H 5.633124 5.711981 3.427848 5.395596 7.033224 42 H 5.104176 2.873531 3.946503 6.409564 5.626512 43 H 4.948558 5.466199 7.200286 5.796857 3.498900 44 H 6.490801 4.462020 5.037377 7.289701 6.982137 45 H 6.357956 6.887328 8.612579 6.915925 4.861156 46 H 4.573633 5.244588 6.227069 4.620389 3.717681 47 H 8.303200 8.745810 10.434636 8.659894 6.875083 48 H 7.051173 7.542135 8.591647 6.981781 6.140527 16 17 18 19 20 16 C 0.000000 17 C 2.371868 0.000000 18 C 6.648504 6.824904 0.000000 19 C 1.385334 2.783638 8.007389 0.000000 20 C 2.759354 1.391767 8.159653 2.425634 0.000000 21 C 3.784455 4.312473 6.827954 4.547274 5.001907 22 C 6.664995 7.301558 1.373740 8.017741 8.567830 23 C 2.368766 2.386282 8.654969 1.387138 1.386318 24 C 7.924371 7.806712 1.470182 9.274980 9.174963 25 C 4.912922 4.344039 7.250372 5.586501 5.078999 26 C 9.136050 9.164384 2.510882 10.501247 10.529592 27 C 8.127816 7.591065 2.482570 9.428225 8.961478 28 C 10.333133 10.160280 3.780295 11.690628 11.538168 29 C 9.449522 8.760403 3.762501 10.732762 10.120238 30 C 10.479434 9.984975 4.273349 11.801596 11.358168 31 C 11.825182 11.203037 5.701898 13.132819 12.566366 32 H 2.738219 3.858754 4.307830 3.970030 4.826263 33 H 4.140168 4.492968 3.632782 5.472206 5.749655 34 H 2.893345 4.122345 4.800213 4.169685 5.117003 35 H 4.550258 3.844569 4.096806 5.567973 4.992348 36 H 3.347479 3.009035 5.346770 4.128963 3.847772 37 H 4.528190 4.636031 4.295506 5.489799 5.578887 38 H 4.022608 2.899632 4.938120 5.077362 4.220298 39 H 3.352726 1.084094 6.618147 3.867673 2.148162 40 H 2.153003 3.867025 8.658207 1.083443 3.411863 41 H 3.843440 2.165790 8.928046 3.401646 1.084163 42 H 3.718702 4.807095 7.103041 4.410338 5.376488 43 H 7.583759 8.341017 2.220321 8.925823 9.594073 44 H 5.798849 4.893779 7.952637 6.369019 5.535336 45 H 9.257701 9.554585 2.744800 10.625862 10.894439 46 H 7.367434 6.633479 2.670601 8.622458 7.991790 47 H 11.263205 11.189372 4.655550 12.629704 12.566200 48 H 9.790205 8.843954 4.629999 11.018437 10.170146 21 22 23 24 25 21 C 0.000000 22 C 6.879279 0.000000 23 C 5.082262 8.856206 0.000000 24 C 7.820071 2.538402 9.810030 0.000000 25 C 2.090977 7.664923 5.634946 7.942493 0.000000 26 C 8.867523 3.026671 11.111521 1.403692 9.064581 27 C 7.980277 3.776468 9.771688 1.403216 7.747130 28 C 9.904423 4.410031 12.217128 2.425808 9.888275 29 C 9.115564 4.958455 11.006744 2.426651 8.690994 30 C 10.021584 5.218291 12.175157 2.803362 9.722471 31 C 11.247043 6.623146 13.445898 4.231930 10.798187 32 H 4.950886 4.212050 4.844511 5.688505 6.038159 33 H 3.197530 3.827233 6.132560 4.661835 3.871306 34 H 2.646865 4.618675 5.108545 6.064822 4.137737 35 H 6.411326 4.869743 5.725931 4.900673 6.527797 36 H 6.155350 5.780599 4.314866 6.398110 6.583284 37 H 7.010683 4.631862 5.932134 5.355980 7.593479 38 H 3.677523 5.672040 5.124177 5.631630 3.138856 39 H 4.690823 7.285526 3.372929 7.430863 4.278762 40 H 5.061330 8.517989 2.162709 9.989581 6.337411 41 H 5.783806 9.440010 2.145535 9.847018 5.542351 42 H 1.081136 6.947915 5.181192 8.210125 3.150600 43 H 7.614913 1.080677 9.827764 2.948142 8.470582 44 H 3.136729 8.482295 6.224934 8.503561 1.081486 45 H 9.023059 2.730117 11.354465 2.165355 9.447470 46 H 7.373822 4.041920 8.867771 2.147345 7.032860 47 H 10.758541 5.069449 13.206804 3.408752 10.803456 48 H 9.439467 5.900258 11.160397 3.409930 8.787822 26 27 28 29 30 26 C 0.000000 27 C 2.415030 0.000000 28 C 1.385006 2.789272 0.000000 29 C 2.790368 1.385849 2.427998 0.000000 30 C 2.412518 2.411709 1.403274 1.402133 0.000000 31 C 3.718125 3.718302 2.452807 2.452735 1.428569 32 H 6.807821 6.143967 8.076456 7.523217 8.394550 33 H 5.741072 4.975857 6.845091 6.215069 7.054333 34 H 7.092245 6.525989 8.312916 7.833972 8.645917 35 H 6.237504 4.692168 7.179060 5.879278 7.030265 36 H 7.690995 6.369358 8.751592 7.610400 8.721400 37 H 6.513772 5.551284 7.612287 6.802912 7.743242 38 H 6.955971 5.290201 7.812968 6.367776 7.561234 39 H 8.818218 7.035971 9.706320 8.112931 9.397219 40 H 11.156945 10.251242 12.395196 11.583179 12.596007 41 H 11.227082 9.502867 12.162792 10.583786 11.874894 42 H 9.188544 8.531541 10.305518 9.722385 10.553555 43 H 2.919360 4.322086 4.254997 5.322277 5.298913 44 H 9.624749 8.157675 10.336430 8.979793 10.044442 45 H 1.084857 3.404983 2.130387 3.875122 3.388893 46 H 3.393803 1.084090 3.873294 2.146946 3.397810 47 H 2.146678 3.873993 1.084730 3.410728 2.159911 48 H 3.875232 2.148284 3.410881 1.084871 2.158743 31 32 33 34 35 31 C 0.000000 32 H 9.794869 0.000000 33 H 8.372262 3.251114 0.000000 34 H 10.007382 2.605727 1.778866 0.000000 35 H 8.272202 3.059473 4.266462 4.749212 0.000000 36 H 10.001070 2.496857 4.716920 4.526742 1.776083 37 H 9.052550 2.474124 4.854528 4.877411 1.774150 38 H 8.729213 4.034289 2.601623 3.460978 3.492739 39 H 10.546579 4.319137 4.530611 4.581381 3.544377 40 H 13.953959 4.494542 6.149923 4.651074 6.437166 41 H 13.020171 5.806158 6.602694 6.116538 5.554130 42 H 11.825011 4.915870 3.579261 2.546714 6.847298 43 H 6.633062 5.144599 4.666896 5.399929 5.926294 44 H 11.023058 6.968971 4.766479 5.189938 7.122133 45 H 4.581209 6.838906 5.929829 7.102572 6.704449 46 H 4.596740 5.578842 4.501890 6.027702 3.831524 47 H 2.676025 8.953122 7.726156 9.147361 8.199526 48 H 2.676014 8.053126 6.714412 8.363157 6.093926 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990927 4.822284 0.000000 39 H 3.171043 4.711226 2.411941 0.000000 40 H 4.930150 6.132584 6.056091 4.951026 0.000000 41 H 4.520288 6.287358 4.768240 2.498532 4.300557 42 H 6.422216 7.188318 4.508905 5.361165 4.706278 43 H 6.815690 5.592359 6.666711 8.346258 9.358122 44 H 7.267147 8.339032 3.662700 4.662712 7.155212 45 H 8.002249 6.729328 7.473780 9.320439 11.192597 46 H 5.537968 4.936618 4.391202 6.021956 9.497989 47 H 9.737620 8.527402 8.838938 10.762185 13.296217 48 H 7.855706 7.213711 6.462403 8.090535 11.926742 41 42 43 44 45 41 H 0.000000 42 H 6.248097 0.000000 43 H 10.485405 7.610674 0.000000 44 H 5.809571 4.167819 9.290125 0.000000 45 H 11.663770 9.221355 2.256587 10.090439 0.000000 46 H 8.486195 7.989504 4.794406 7.418195 4.298093 47 H 13.212773 11.111871 4.702998 11.258764 2.452464 48 H 10.529221 10.135542 6.344190 8.957822 4.959961 46 47 48 46 H 0.000000 47 H 4.958021 0.000000 48 H 2.479456 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738594 0.0624098 0.0594932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5468942480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000030 -0.000152 -0.000056 Rot= 1.000000 -0.000060 -0.000004 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3496 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3154 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20944130 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018409 0.000010296 -0.000054116 2 9 0.000000928 0.000003207 -0.000012141 3 9 -0.000035146 -0.000002759 -0.000005933 4 8 0.000011210 -0.000001395 -0.000020113 5 7 -0.000011773 0.000041587 0.000075386 6 7 0.000019889 0.000007764 0.000015422 7 7 0.000004751 0.000019551 -0.000003455 8 7 0.000041284 -0.000000812 -0.000011940 9 7 -0.000030986 -0.000012311 0.000015058 10 6 -0.000002588 -0.000053240 0.000042455 11 6 -0.000004126 0.000034868 -0.000016873 12 6 -0.000007280 -0.000016591 -0.000034677 13 6 -0.000006865 0.000012234 -0.000054858 14 6 -0.000004120 -0.000000805 -0.000003055 15 6 0.000000744 -0.000014045 0.000046092 16 6 0.000012062 -0.000012347 0.000048461 17 6 0.000023341 0.000008210 0.000026111 18 6 -0.000018366 0.000011526 -0.000015985 19 6 -0.000028538 0.000001545 -0.000023977 20 6 -0.000037480 -0.000007405 0.000002969 21 6 -0.000001741 -0.000055198 -0.000022853 22 6 0.000015067 -0.000017793 0.000012256 23 6 0.000064492 0.000011927 0.000010978 24 6 0.000004684 -0.000004737 -0.000009014 25 6 -0.000029309 0.000007973 -0.000004038 26 6 0.000006382 0.000013895 -0.000022412 27 6 -0.000005948 -0.000010769 0.000014581 28 6 -0.000032369 -0.000006540 -0.000011522 29 6 0.000013607 -0.000001811 0.000017430 30 6 -0.000002834 -0.000004211 0.000004059 31 6 0.000044263 0.000026647 -0.000030349 32 1 0.000007463 -0.000015383 0.000007365 33 1 0.000002375 -0.000000677 -0.000000836 34 1 -0.000002629 -0.000005153 0.000012939 35 1 -0.000003911 0.000002652 0.000000903 36 1 -0.000005679 0.000000783 -0.000007293 37 1 0.000001073 -0.000003123 -0.000007555 38 1 0.000003220 0.000019666 -0.000003867 39 1 0.000000834 0.000002442 0.000001256 40 1 0.000006352 -0.000001925 0.000002748 41 1 0.000003369 0.000004925 0.000003979 42 1 -0.000001607 0.000006685 0.000014841 43 1 0.000002952 -0.000007781 -0.000005500 44 1 -0.000001208 0.000006096 0.000006601 45 1 0.000001457 -0.000003835 0.000009881 46 1 -0.000001695 0.000003847 -0.000005467 47 1 0.000004065 -0.000001535 0.000000078 48 1 -0.000001255 0.000003855 -0.000004018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075386 RMS 0.000019735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045895 RMS 0.000009393 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.12D-07 DEPred=-9.81D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.20D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00087 0.00316 0.00362 0.00420 0.00713 Eigenvalues --- 0.00781 0.00981 0.01276 0.01496 0.01643 Eigenvalues --- 0.01754 0.01793 0.01867 0.02004 0.02048 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02167 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02269 0.02276 Eigenvalues --- 0.02401 0.02501 0.02537 0.02922 0.03102 Eigenvalues --- 0.03855 0.04558 0.04824 0.05008 0.05266 Eigenvalues --- 0.05513 0.05602 0.05681 0.05804 0.05940 Eigenvalues --- 0.06631 0.07849 0.08407 0.09353 0.12796 Eigenvalues --- 0.14792 0.15893 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16053 0.16085 0.16143 0.16197 0.17165 Eigenvalues --- 0.17413 0.18956 0.19410 0.21980 0.22331 Eigenvalues --- 0.22675 0.23260 0.23494 0.23905 0.24208 Eigenvalues --- 0.24485 0.24648 0.24793 0.24979 0.24992 Eigenvalues --- 0.25015 0.25240 0.25671 0.25904 0.26169 Eigenvalues --- 0.27133 0.27914 0.29113 0.29510 0.30850 Eigenvalues --- 0.31628 0.32017 0.33294 0.34000 0.34432 Eigenvalues --- 0.34466 0.34475 0.34571 0.34792 0.35220 Eigenvalues --- 0.35396 0.35400 0.35473 0.35482 0.35528 Eigenvalues --- 0.35606 0.35669 0.35855 0.35885 0.36000 Eigenvalues --- 0.36645 0.40467 0.41445 0.41619 0.42310 Eigenvalues --- 0.42856 0.43538 0.45162 0.46090 0.46218 Eigenvalues --- 0.46632 0.47055 0.47381 0.47507 0.47635 Eigenvalues --- 0.47990 0.48595 0.49375 0.49848 0.52144 Eigenvalues --- 0.53019 0.54836 0.56170 0.58971 0.61446 Eigenvalues --- 0.64409 0.72750 1.28625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.04480117D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45752 0.18487 -0.31417 -0.40841 -0.04646 RFO-DIIS coefs: 0.12665 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163383 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000196 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 3.30724 -0.00005 0.00028 -0.00018 0.00010 3.30733 R2 3.23538 0.00001 -0.00009 0.00003 -0.00006 3.23532 R3 2.55519 -0.00001 0.00006 -0.00004 0.00002 2.55521 R4 2.53411 0.00004 -0.00006 0.00007 0.00001 2.53412 R5 2.65684 0.00003 -0.00014 0.00009 -0.00005 2.65678 R6 1.84693 0.00002 -0.00005 0.00004 -0.00001 1.84692 R7 2.55377 0.00003 -0.00007 0.00004 -0.00003 2.55373 R8 2.73981 0.00002 -0.00004 0.00007 0.00002 2.73983 R9 2.53615 -0.00003 0.00004 -0.00004 -0.00001 2.53614 R10 2.45481 0.00000 -0.00006 0.00003 -0.00003 2.45478 R11 2.60318 -0.00002 0.00010 -0.00005 0.00005 2.60323 R12 2.50139 -0.00000 -0.00002 0.00001 -0.00002 2.50137 R13 2.50287 0.00001 0.00000 0.00001 0.00001 2.50287 R14 2.55789 -0.00003 0.00008 -0.00005 0.00003 2.55792 R15 2.19854 -0.00004 0.00003 -0.00003 0.00000 2.19854 R16 2.95207 -0.00002 0.00004 -0.00007 -0.00003 2.95204 R17 2.92389 0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 0.00000 -0.00002 2.90093 R19 2.89349 0.00001 -0.00003 0.00002 -0.00002 2.89347 R20 2.84572 0.00000 -0.00004 0.00001 -0.00003 2.84570 R21 2.06761 0.00001 -0.00001 0.00001 0.00000 2.06762 R22 2.06543 0.00000 -0.00000 0.00001 0.00000 2.06543 R23 2.05943 0.00001 -0.00003 0.00003 0.00000 2.05943 R24 2.63795 0.00002 -0.00011 0.00006 -0.00005 2.63790 R25 2.64019 -0.00003 0.00009 -0.00006 0.00003 2.64023 R26 2.06165 -0.00000 0.00002 -0.00001 0.00001 2.06166 R27 2.06540 0.00001 -0.00001 0.00001 0.00001 2.06541 R28 2.06568 0.00000 0.00000 0.00000 0.00001 2.06569 R29 2.61790 0.00001 0.00003 0.00001 0.00004 2.61794 R30 2.63006 0.00002 -0.00007 0.00004 -0.00003 2.63003 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59599 0.00001 -0.00003 0.00002 -0.00001 2.59598 R33 2.77824 0.00000 -0.00003 0.00001 -0.00002 2.77822 R34 2.62131 -0.00001 -0.00003 -0.00001 -0.00004 2.62127 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61976 -0.00002 0.00008 -0.00004 0.00003 2.61979 R37 2.04877 -0.00000 0.00000 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00001 0.00001 -0.00000 2.04305 R39 2.04218 -0.00000 -0.00001 -0.00000 -0.00001 2.04218 R40 2.65259 -0.00001 0.00002 -0.00001 0.00001 2.65260 R41 2.65169 -0.00001 -0.00000 -0.00001 -0.00002 2.65168 R42 2.04371 0.00000 -0.00001 0.00000 -0.00000 2.04371 R43 2.61728 -0.00001 0.00005 -0.00003 0.00002 2.61730 R44 2.05008 0.00001 -0.00003 0.00003 -0.00000 2.05008 R45 2.61888 0.00001 -0.00000 0.00001 0.00001 2.61888 R46 2.04863 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65180 -0.00001 -0.00002 -0.00000 -0.00002 2.65178 R48 2.04984 0.00000 -0.00002 0.00001 -0.00001 2.04983 R49 2.64965 -0.00001 0.00002 -0.00002 -0.00000 2.64965 R50 2.05011 0.00000 -0.00002 0.00001 -0.00001 2.05010 R51 2.69960 0.00002 -0.00003 0.00004 0.00001 2.69961 A1 1.56316 0.00001 -0.00007 0.00004 -0.00003 1.56314 A2 1.86948 0.00001 0.00008 -0.00000 0.00007 1.86955 A3 2.09802 -0.00001 -0.00001 -0.00001 -0.00002 2.09799 A4 1.91025 -0.00000 0.00000 -0.00000 0.00000 1.91026 A5 2.27458 0.00001 0.00002 0.00001 0.00003 2.27461 A6 1.95674 0.00001 0.00003 -0.00000 0.00002 1.95677 A7 1.79365 0.00001 0.00001 -0.00001 -0.00000 1.79365 A8 1.79176 0.00003 -0.00006 0.00002 -0.00004 1.79171 A9 1.87356 -0.00001 0.00010 -0.00007 0.00003 1.87359 A10 1.90493 0.00000 0.00010 -0.00002 0.00008 1.90501 A11 1.93152 0.00000 -0.00004 0.00003 -0.00001 1.93151 A12 1.91893 0.00001 -0.00013 0.00008 -0.00005 1.91888 A13 1.90832 0.00000 -0.00005 0.00002 -0.00003 1.90829 A14 1.92589 -0.00001 0.00002 -0.00004 -0.00002 1.92587 A15 1.94259 -0.00001 0.00007 -0.00007 0.00001 1.94260 A16 1.97236 0.00000 -0.00001 0.00003 0.00002 1.97238 A17 1.85443 0.00001 -0.00013 0.00011 -0.00001 1.85441 A18 1.91991 0.00002 -0.00011 0.00010 -0.00001 1.91990 A19 1.89888 -0.00000 0.00004 -0.00006 -0.00002 1.89887 A20 1.87188 -0.00001 0.00014 -0.00012 0.00001 1.87189 A21 1.94715 0.00002 -0.00008 0.00011 0.00003 1.94718 A22 1.89204 -0.00001 -0.00004 0.00000 -0.00003 1.89201 A23 1.87698 -0.00001 0.00010 -0.00008 0.00003 1.87701 A24 1.89611 -0.00000 0.00003 0.00001 0.00004 1.89615 A25 1.94524 -0.00001 -0.00001 -0.00003 -0.00004 1.94520 A26 1.90530 0.00000 -0.00000 -0.00002 -0.00002 1.90528 A27 2.14832 -0.00003 0.00017 -0.00012 0.00005 2.14837 A28 2.10593 0.00002 -0.00010 0.00007 -0.00002 2.10591 A29 2.02892 0.00001 -0.00008 0.00005 -0.00003 2.02890 A30 1.92634 -0.00000 0.00004 -0.00001 0.00003 1.92637 A31 1.93098 0.00000 0.00003 -0.00001 0.00002 1.93100 A32 1.91960 0.00001 -0.00003 0.00004 0.00001 1.91961 A33 1.89941 -0.00000 0.00000 -0.00002 -0.00001 1.89940 A34 1.89619 -0.00000 -0.00004 0.00001 -0.00003 1.89616 A35 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-3.13994 -0.00000 -0.00001 0.00001 -0.00000 -3.13994 D97 3.14091 -0.00000 0.00003 -0.00002 0.00001 3.14092 D98 -0.00225 -0.00000 0.00001 -0.00001 0.00000 -0.00225 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13787 0.00000 -0.00002 0.00001 -0.00001 3.13786 D101 -3.13709 -0.00000 -0.00020 0.00003 -0.00017 -3.13726 D102 0.01102 -0.00000 -0.00042 0.00004 -0.00039 0.01063 D103 0.00412 -0.00000 -0.00016 -0.00002 -0.00018 0.00395 D104 -3.13095 -0.00000 -0.00038 -0.00001 -0.00039 -3.13134 D105 3.13799 -0.00000 0.00017 -0.00003 0.00013 3.13812 D106 -0.00171 -0.00000 0.00014 -0.00003 0.00011 -0.00160 D107 -0.00324 0.00000 0.00012 0.00002 0.00014 -0.00310 D108 3.14025 0.00000 0.00010 0.00001 0.00011 3.14036 D109 -0.00220 0.00000 0.00008 0.00001 0.00009 -0.00210 D110 -3.14061 -0.00000 -0.00001 -0.00001 -0.00002 -3.14063 D111 3.13298 0.00000 0.00030 0.00001 0.00031 3.13329 D112 -0.00543 0.00000 0.00021 -0.00001 0.00020 -0.00523 D113 0.00044 -0.00000 -0.00001 -0.00001 -0.00002 0.00042 D114 -3.13993 -0.00000 -0.00005 -0.00000 -0.00005 -3.13999 D115 3.14011 -0.00000 0.00002 -0.00001 0.00000 3.14012 D116 -0.00026 -0.00000 -0.00003 0.00000 -0.00003 -0.00029 D117 -0.00068 -0.00000 0.00004 -0.00001 0.00003 -0.00065 D118 -3.14106 -0.00000 0.00001 -0.00003 -0.00002 -3.14108 D119 3.13775 0.00000 0.00013 0.00001 0.00014 3.13789 D120 -0.00263 0.00000 0.00009 -0.00001 0.00009 -0.00255 D121 0.00155 0.00000 -0.00008 0.00001 -0.00007 0.00149 D122 -3.14125 0.00000 -0.00004 0.00003 -0.00001 -3.14127 D123 -3.14126 -0.00000 -0.00003 -0.00000 -0.00003 -3.14129 D124 -0.00088 0.00000 0.00000 0.00001 0.00002 -0.00086 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.010614 0.000006 NO RMS Displacement 0.001634 0.000004 NO Predicted change in Energy=-7.889860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752093 -1.706614 2.573035 2 9 0 -3.571199 -1.131654 1.737175 3 9 0 -7.009062 -1.120360 -1.436622 4 8 0 -0.871568 0.278689 -1.260620 5 7 0 -2.127492 2.043905 0.715975 6 7 0 1.548934 -1.019363 0.236539 7 7 0 -1.818684 2.737997 -0.401653 8 7 0 -3.476812 3.768659 0.725452 9 7 0 8.651791 0.949094 -1.669843 10 6 0 -1.560542 -0.213141 -0.138123 11 6 0 -0.887765 -1.563685 0.266494 12 6 0 -1.437085 0.805708 1.019765 13 6 0 -3.037441 -0.461830 -0.474987 14 6 0 -0.806951 -2.523454 -0.923783 15 6 0 0.477526 -1.382002 0.875295 16 6 0 -3.969495 -0.904652 0.465102 17 6 0 -3.517188 -0.255299 -1.770829 18 6 0 2.651772 -0.968701 1.060481 19 6 0 -5.304564 -1.133127 0.174255 20 6 0 -4.848578 -0.470847 -2.114217 21 6 0 -3.116798 2.670158 1.371895 22 6 0 2.404934 -1.310089 2.368027 23 6 0 -5.721376 -0.906699 -1.129238 24 6 0 3.947342 -0.565602 0.494432 25 6 0 -2.658164 3.760230 -0.352488 26 6 0 5.126273 -0.590085 1.255936 27 6 0 4.016514 -0.143239 -0.841913 28 6 0 6.336375 -0.201480 0.705568 29 6 0 5.221551 0.247049 -1.404185 30 6 0 6.391254 0.220968 -0.631470 31 6 0 7.637147 0.622161 -1.203844 32 1 0 -1.528940 -2.007249 1.034138 33 1 0 -0.378911 1.030097 1.176344 34 1 0 -1.859868 0.412009 1.943846 35 1 0 -0.153475 -2.115972 -1.696553 36 1 0 -1.798525 -2.690176 -1.352228 37 1 0 -0.406120 -3.487461 -0.599853 38 1 0 -1.069259 1.233749 -1.323790 39 1 0 -2.812464 0.077231 -2.524516 40 1 0 -5.990473 -1.475210 0.939991 41 1 0 -5.207301 -0.307087 -3.124121 42 1 0 -3.530865 2.300665 2.299730 43 1 0 3.088159 -1.346072 3.204545 44 1 0 -2.670757 4.521337 -1.120711 45 1 0 5.106001 -0.920858 2.288937 46 1 0 3.107237 -0.124766 -1.431939 47 1 0 7.241202 -0.225371 1.303354 48 1 0 5.263215 0.573253 -2.438006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440732 0.000000 3 F 8.755375 4.678891 0.000000 4 O 4.612441 4.273624 6.297393 0.000000 5 N 5.080066 3.634737 6.202901 2.932620 0.000000 6 N 2.562515 5.336692 8.720606 3.128139 4.809321 7 N 5.933990 4.756059 6.549665 2.771832 1.351377 8 N 7.160714 5.004554 6.407329 4.786614 2.189871 9 N 9.352006 12.858413 15.798714 9.555693 11.094308 10 C 3.863822 2.898819 5.674109 1.405910 2.478945 11 C 2.833672 3.090368 6.369256 2.393048 3.841049 12 C 3.676535 2.970268 6.386745 2.407845 1.449855 13 C 5.020009 2.372177 4.139104 2.420041 2.919778 14 C 3.914790 4.081529 6.379488 2.823056 5.029255 15 C 1.750166 4.147010 7.839798 3.023257 4.306778 16 C 5.232582 1.352161 3.591944 3.738391 3.485670 17 C 6.261169 3.616215 3.612923 2.746774 3.660845 18 C 2.537935 6.261776 9.979492 4.399707 5.660021 19 C 6.539582 2.333940 2.345294 4.868629 4.525570 20 C 7.407089 4.111154 2.355567 4.136066 4.662432 21 C 5.963823 3.846256 6.116005 4.205986 1.342070 22 C 1.712058 6.011987 10.155525 5.140696 5.875494 23 C 7.500166 3.590290 1.340997 4.994301 5.002686 24 C 3.978959 7.641550 11.139099 5.197588 6.615301 25 C 7.076363 5.397300 6.627656 4.017182 2.090215 26 C 4.702641 8.727595 12.441761 6.562157 7.736056 27 C 4.976188 8.074778 11.084754 4.924091 6.705178 28 C 6.077587 10.004473 13.547473 7.486715 8.756649 29 C 6.293737 9.438295 12.306858 6.094891 7.856983 30 C 6.766428 10.329111 13.491327 7.290249 8.815198 31 C 8.190969 11.719748 14.751340 8.515834 10.052623 32 H 2.767977 2.330612 6.076428 3.305082 4.107473 33 H 3.274066 3.895948 7.443855 2.597329 2.072988 34 H 3.421518 2.313928 6.347434 3.356056 2.059702 35 H 4.383721 4.943705 6.932380 2.537734 5.198231 36 H 4.783381 3.887901 5.442531 3.111560 5.176601 37 H 3.818388 4.585766 7.064149 3.851901 5.940583 38 H 5.210403 4.606989 6.390292 0.977350 2.436564 39 H 6.470950 4.494340 4.497685 2.324887 3.851983 40 H 6.941368 2.570296 2.609929 5.841408 5.230390 41 H 8.362454 5.195088 2.599117 4.755455 5.455156 42 H 5.871688 3.478348 6.145047 4.882248 2.131587 43 H 2.446630 6.822477 11.115091 6.185223 6.699845 44 H 8.009184 6.398016 7.123864 4.610500 3.131489 45 H 4.433355 8.697280 12.676527 7.054757 7.974173 46 H 4.908030 7.460470 10.165173 4.002875 6.059624 47 H 6.776039 10.858986 14.538862 8.523208 9.657487 48 H 7.117481 9.918957 12.428993 6.253683 8.169024 6 7 8 9 10 6 N 0.000000 7 N 5.085853 0.000000 8 N 6.958614 2.254333 0.000000 9 N 7.613126 10.697632 12.680316 0.000000 10 C 3.234070 2.974105 4.502508 10.391762 0.000000 11 C 2.496935 4.451685 5.945393 10.053188 1.562150 12 C 3.586173 2.428948 3.609181 10.442220 1.547256 13 C 4.674606 3.424857 4.419405 11.834548 1.535107 14 C 3.026356 5.383224 7.031275 10.103613 2.553960 15 C 1.299011 4.886468 6.495272 8.873012 2.558706 16 C 5.524351 4.318118 4.706416 12.934110 2.577813 17 C 5.502628 3.703968 4.735534 12.228852 2.548719 18 C 1.377570 5.988525 7.753346 6.865336 4.444223 19 C 6.854725 5.241053 5.260419 14.230818 3.868030 20 C 6.837768 4.733900 5.283831 13.582108 3.844806 21 C 6.055630 2.198903 1.324464 12.276559 3.607700 22 C 2.315275 6.472795 7.942712 7.773771 4.817581 23 C 7.398340 5.389266 5.507895 14.502556 4.333112 24 C 2.454540 6.705505 8.599840 5.395390 5.555281 25 C 6.394617 1.323670 1.353592 11.728298 4.127759 26 C 3.744436 7.877573 9.658837 4.833067 6.840978 27 C 2.831890 6.522644 8.597064 4.833679 5.621722 28 C 4.879397 8.739077 10.585889 3.511061 7.941868 29 C 4.217095 7.534905 9.622817 3.511408 6.914584 30 C 5.073452 8.590188 10.573839 2.591991 7.978903 31 C 6.468048 9.722809 11.710795 1.163418 9.296827 32 H 3.329473 4.966167 6.103328 10.940693 2.143366 33 H 2.966497 2.734949 4.159329 9.468945 2.160953 34 H 4.072303 3.303526 3.919961 11.128440 2.194311 35 H 2.799570 5.292514 7.179106 9.323521 2.833604 36 H 4.064638 5.510814 6.989274 11.070423 2.768825 37 H 3.257805 6.386779 7.989797 10.142665 3.502436 38 H 3.790260 1.916960 4.052341 9.731372 1.934077 39 H 5.277095 3.545958 4.962891 11.529083 2.710442 40 H 7.585862 6.079058 5.819165 15.069319 4.730691 41 H 7.579451 5.307268 5.867325 13.991688 4.714219 42 H 6.409657 3.228049 2.153203 12.884152 4.018024 43 H 3.359317 7.332216 8.683618 7.744769 5.836727 44 H 7.095581 2.103181 2.150480 11.885392 4.961182 45 H 4.107891 8.281169 9.904581 5.633941 7.129816 46 H 2.452026 5.789784 7.947502 5.652597 4.844578 47 H 5.845548 9.683498 11.452602 3.494142 8.919008 48 H 4.846184 7.680244 9.828843 3.494822 7.243724 11 12 13 14 15 11 C 0.000000 12 C 2.546212 0.000000 13 C 2.526852 2.530232 0.000000 14 C 1.531159 3.906120 3.070309 0.000000 15 C 1.505878 2.910787 3.876205 2.487866 0.000000 16 C 3.157662 3.105814 1.395916 3.814605 4.491338 17 C 3.574412 3.638679 1.397147 3.634200 4.922314 18 C 3.675969 4.457459 5.914535 4.279875 2.220914 19 C 4.438694 4.408103 2.451938 4.833966 5.829748 20 C 4.748696 4.805176 2.442821 4.686692 6.175335 21 C 4.910797 2.534088 3.636842 6.130183 5.439281 22 C 3.914412 4.588629 6.198525 4.756519 2.438918 23 C 5.073804 5.089764 2.798117 5.177614 6.532262 24 C 4.942305 5.581086 7.052498 5.333649 3.584855 25 C 5.644600 3.478981 4.240831 6.575565 6.146751 26 C 6.172158 6.714289 8.346182 6.610010 4.731053 27 C 5.224766 5.840212 7.070672 5.379399 4.124047 28 C 7.364550 7.844733 9.451451 7.685926 5.979009 29 C 6.587387 7.108098 8.341274 6.652015 5.509592 30 C 7.548207 8.021931 9.454680 7.709179 6.309677 31 C 8.922664 9.344507 10.754213 9.015327 7.720081 32 H 1.094136 2.814493 2.634644 2.149696 2.107623 33 H 2.795437 1.092978 3.467063 4.149877 2.577273 34 H 2.768007 1.089803 2.828608 4.236612 3.134277 35 H 2.167431 4.190734 3.541986 1.090984 2.747958 36 H 2.172263 4.240071 2.696292 1.092969 3.442904 37 H 2.164128 4.702909 4.011717 1.093116 2.718428 38 H 3.222977 2.410552 2.732983 3.787531 3.751089 39 H 3.766538 3.870953 2.131144 3.653491 4.950971 40 H 5.147724 5.093358 3.427754 5.607261 6.468995 41 H 5.633267 5.711798 3.427850 5.396004 7.033351 42 H 5.104236 2.873521 3.946378 6.409593 5.626567 43 H 4.948482 5.466374 7.200264 5.796654 3.498871 44 H 6.490830 4.462004 5.038191 7.289831 6.981771 45 H 6.358359 6.885041 8.611946 6.917577 4.861462 46 H 4.573314 5.246665 6.227875 4.618743 3.717438 47 H 8.303389 8.743924 10.434026 8.661067 6.875198 48 H 7.050913 7.543489 8.592190 6.980642 6.140341 16 17 18 19 20 16 C 0.000000 17 C 2.371841 0.000000 18 C 6.648289 6.825052 0.000000 19 C 1.385353 2.783639 8.007229 0.000000 20 C 2.759322 1.391752 8.159768 2.425622 0.000000 21 C 3.785318 4.312230 6.827494 4.548147 5.001795 22 C 6.664746 7.301660 1.373735 8.017501 8.567862 23 C 2.368757 2.386295 8.654959 1.387117 1.386336 24 C 7.924147 7.806850 1.470171 9.274824 9.175087 25 C 4.914179 4.344431 7.249461 5.588008 5.079726 26 C 9.135500 9.164213 2.510917 10.500823 10.529472 27 C 8.127999 7.591581 2.482541 9.428413 8.961916 28 C 10.332629 10.160126 3.780330 11.690241 11.538064 29 C 9.449654 8.760841 3.762498 10.732914 10.120623 30 C 10.479246 9.985098 4.273375 11.801480 11.358299 31 C 11.825002 11.203152 5.701927 13.132711 12.566494 32 H 2.737851 3.858796 4.307857 3.969739 4.826248 33 H 4.140219 4.492979 3.632307 5.472274 5.749657 34 H 2.893234 4.121992 4.800166 4.169512 5.116610 35 H 4.549951 3.844761 4.097179 5.567731 4.992481 36 H 3.347222 3.009594 5.346942 4.128784 3.848229 37 H 4.527987 4.636464 4.295529 5.489707 5.579308 38 H 4.022966 2.899908 4.937774 5.077800 4.220625 39 H 3.352705 1.084092 6.618463 3.867673 2.148137 40 H 2.153000 3.867023 8.657914 1.083441 3.411870 41 H 3.843406 2.165771 8.928251 3.401629 1.084161 42 H 3.719182 4.806515 7.102781 4.410735 5.375926 43 H 7.583526 8.341147 2.220327 8.925570 9.594114 44 H 5.800247 4.894420 7.951567 6.370780 5.536412 45 H 9.256957 9.554269 2.744928 10.625291 10.894214 46 H 7.367979 6.634372 2.670549 8.622937 7.992513 47 H 11.262496 11.189033 4.655577 12.629139 12.565939 48 H 9.790565 8.844608 4.629975 11.018783 10.170709 21 22 23 24 25 21 C 0.000000 22 C 6.879256 0.000000 23 C 5.082656 8.856099 0.000000 24 C 7.819344 2.538432 9.810033 0.000000 25 C 2.090957 7.664482 5.636207 7.941208 0.000000 26 C 8.865147 3.026687 11.111290 1.403697 9.061441 27 C 7.981245 3.776564 9.771996 1.403208 7.747769 28 C 9.902160 4.410104 12.216923 2.425829 9.885158 29 C 9.116256 4.958587 11.007014 2.426676 8.691283 30 C 10.020731 5.218415 12.175187 2.803400 9.720913 31 C 11.246157 6.623285 13.445933 4.231972 10.796560 32 H 4.951111 4.211966 4.844370 5.688523 6.038351 33 H 3.197509 3.827057 6.132603 4.661300 3.871168 34 H 2.646929 4.618884 5.108236 6.064669 4.137754 35 H 6.411216 4.869878 5.725881 4.901098 6.527612 36 H 6.155637 5.780485 4.315005 6.398356 6.583783 37 H 7.010836 4.631553 5.932328 5.356057 7.593543 38 H 3.677282 5.671916 5.124603 5.631152 3.138654 39 H 4.690193 7.285799 3.372934 7.431168 4.278550 40 H 5.062472 8.517595 2.162712 9.989298 6.339134 41 H 5.783455 9.440118 2.145546 9.847245 5.542843 42 H 1.081136 6.948087 5.181056 8.209638 3.150587 43 H 7.615129 1.080673 9.827645 2.948227 8.470361 44 H 3.136702 8.481712 6.226549 8.502050 1.081484 45 H 9.019466 2.730113 11.354127 2.165397 9.443090 46 H 7.376428 4.042024 8.868339 2.147328 7.035499 47 H 10.755322 5.069480 13.206443 3.408758 10.799272 48 H 9.441237 5.900397 11.160840 3.409942 8.789450 26 27 28 29 30 26 C 0.000000 27 C 2.414996 0.000000 28 C 1.385015 2.789238 0.000000 29 C 2.790360 1.385853 2.427976 0.000000 30 C 2.412526 2.411705 1.403261 1.402132 0.000000 31 C 3.718138 3.718309 2.452803 2.452744 1.428572 32 H 6.808040 6.143790 8.076630 7.523058 8.394562 33 H 5.739196 4.976930 6.843499 6.215904 7.053935 34 H 7.091091 6.526914 8.311926 7.834731 8.645794 35 H 6.238690 4.691576 7.180085 5.878796 7.030587 36 H 7.691926 6.368829 8.752413 7.609958 8.721624 37 H 6.515068 5.549964 7.613346 6.801779 7.743238 38 H 6.954564 5.290878 7.811632 6.368228 7.560706 39 H 8.818201 7.036668 9.706307 8.113530 9.397484 40 H 11.156402 10.251298 12.394698 11.583213 12.595780 41 H 11.227098 9.503372 12.162818 10.584243 11.875126 42 H 9.186511 8.532615 10.303617 9.723225 10.552986 43 H 2.919333 4.322322 4.255101 5.322573 5.299156 44 H 9.621265 8.158160 10.332895 8.979889 10.042538 45 H 1.084856 3.404981 2.130348 3.875114 3.388866 46 H 3.393774 1.084093 3.873262 2.146938 3.397801 47 H 2.146670 3.873955 1.084726 3.410709 2.159901 48 H 3.875218 2.148287 3.410856 1.084864 2.158738 31 32 33 34 35 31 C 0.000000 32 H 9.794872 0.000000 33 H 8.371911 3.250886 0.000000 34 H 10.007268 2.605742 1.778855 0.000000 35 H 8.272480 3.059477 4.266393 4.749207 0.000000 36 H 10.001275 2.496760 4.716929 4.526745 1.776080 37 H 9.052510 2.474203 4.854271 4.877464 1.774137 38 H 8.728685 4.034254 2.601677 3.460890 3.492599 39 H 10.546824 4.319319 4.530618 4.581023 3.544840 40 H 13.953746 4.494130 6.149964 4.650938 6.436808 41 H 13.020400 5.806204 6.602682 6.116101 5.554383 42 H 11.824420 4.916050 3.579267 2.546744 6.847169 43 H 6.633335 5.144455 4.666942 5.400294 5.926356 44 H 11.021042 6.969186 4.766316 5.189954 7.121949 45 H 4.581171 6.839386 5.926917 7.100630 6.706304 46 H 4.596740 5.578478 4.504450 6.029609 3.829773 47 H 2.676027 8.953377 7.723888 9.145817 8.200918 48 H 2.676024 8.052834 6.716086 8.364504 6.092799 36 37 38 39 40 36 H 0.000000 37 H 1.772152 0.000000 38 H 3.991219 4.822205 0.000000 39 H 3.171889 4.711884 2.412062 0.000000 40 H 4.929791 6.132314 6.056526 4.951022 0.000000 41 H 4.520893 6.287928 4.768518 2.498494 4.300566 42 H 6.422328 7.188464 4.508626 5.360327 4.706994 43 H 6.815458 5.591867 6.666739 8.346573 9.357694 44 H 7.267758 8.339107 3.662549 4.662705 7.157205 45 H 8.003814 6.731718 7.471811 9.320279 11.191903 46 H 5.536622 4.933940 4.393219 6.023071 9.498320 47 H 9.738791 8.529066 8.837119 10.761987 13.295539 48 H 7.854747 7.211765 6.463587 8.091360 11.926967 41 42 43 44 45 41 H 0.000000 42 H 6.247317 0.000000 43 H 10.485521 7.611101 0.000000 44 H 5.810455 4.167804 9.289748 0.000000 45 H 11.663709 9.218122 2.256287 10.085689 0.000000 46 H 8.486946 7.992025 4.794678 7.420804 4.298109 47 H 13.212662 11.109053 4.703006 11.254077 2.452379 48 H 10.529836 10.137353 6.344529 8.959382 4.959947 46 47 48 46 H 0.000000 47 H 4.957985 0.000000 48 H 2.479444 4.306739 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738217 0.0624137 0.0594954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5326842022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000026 -0.000128 -0.000001 Rot= 1.000000 -0.000059 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1622 962. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3152 592. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20944138 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029226 0.000007405 -0.000075269 2 9 -0.000003120 0.000008270 -0.000014127 3 9 -0.000032428 -0.000002559 -0.000003062 4 8 0.000024429 0.000001064 -0.000024575 5 7 -0.000009353 0.000027573 0.000088372 6 7 0.000032481 0.000004686 0.000015502 7 7 0.000001566 0.000022776 -0.000016594 8 7 0.000048284 -0.000023728 -0.000028714 9 7 -0.000037346 -0.000008520 0.000017049 10 6 -0.000009943 -0.000056153 0.000055615 11 6 -0.000004070 0.000028962 -0.000018105 12 6 -0.000010579 -0.000011078 -0.000038192 13 6 -0.000009986 0.000018737 -0.000083898 14 6 -0.000003190 -0.000009149 -0.000013052 15 6 -0.000000807 -0.000014218 0.000074855 16 6 -0.000003380 -0.000019577 0.000067662 17 6 0.000028149 0.000010679 0.000033997 18 6 -0.000039438 0.000005851 -0.000023129 19 6 -0.000012331 0.000003073 -0.000012176 20 6 -0.000049243 -0.000011692 0.000008158 21 6 -0.000002757 -0.000053967 -0.000010324 22 6 0.000029216 -0.000010630 0.000023486 23 6 0.000065892 0.000016842 -0.000009214 24 6 0.000015538 -0.000003669 -0.000004757 25 6 -0.000033136 0.000032865 0.000003323 26 6 0.000015909 0.000014902 -0.000022752 27 6 -0.000008256 -0.000004634 -0.000003249 28 6 -0.000043063 -0.000011394 0.000000225 29 6 0.000011810 -0.000004249 0.000026868 30 6 -0.000001916 0.000003504 -0.000007068 31 6 0.000049242 0.000017255 -0.000030373 32 1 0.000015928 -0.000015895 0.000006095 33 1 0.000001382 -0.000000267 -0.000002863 34 1 -0.000005184 -0.000005134 0.000013162 35 1 -0.000004376 0.000004195 0.000003286 36 1 -0.000004083 0.000002815 -0.000005772 37 1 -0.000001770 -0.000001756 -0.000006972 38 1 0.000000404 0.000023201 -0.000004531 39 1 0.000003268 0.000001262 0.000002367 40 1 0.000004021 -0.000003044 0.000002250 41 1 0.000002084 0.000005164 0.000002722 42 1 -0.000001571 0.000009902 0.000016910 43 1 0.000006075 -0.000007179 -0.000007184 44 1 -0.000000162 0.000005666 0.000003726 45 1 0.000000384 -0.000004948 0.000010564 46 1 0.000000676 0.000003160 -0.000003741 47 1 0.000006436 -0.000001318 0.000001381 48 1 -0.000002462 0.000004950 -0.000007882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088372 RMS 0.000023877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061596 RMS 0.000011553 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= -8.50D-08 DEPred=-7.89D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.50D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00071 0.00284 0.00349 0.00417 0.00737 Eigenvalues --- 0.00777 0.00979 0.01279 0.01498 0.01631 Eigenvalues --- 0.01760 0.01791 0.01883 0.02005 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02157 0.02168 Eigenvalues --- 0.02171 0.02172 0.02184 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02277 Eigenvalues --- 0.02407 0.02502 0.02537 0.02910 0.03296 Eigenvalues --- 0.03844 0.04591 0.04839 0.05050 0.05347 Eigenvalues --- 0.05542 0.05603 0.05683 0.05812 0.05942 Eigenvalues --- 0.06644 0.07923 0.08452 0.09346 0.12820 Eigenvalues --- 0.14692 0.15933 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16057 0.16070 0.16128 0.16303 0.17122 Eigenvalues --- 0.17496 0.18874 0.19537 0.21985 0.22337 Eigenvalues --- 0.22651 0.23336 0.23580 0.23901 0.24223 Eigenvalues --- 0.24401 0.24609 0.24798 0.24989 0.25002 Eigenvalues --- 0.25077 0.25234 0.25539 0.25808 0.26229 Eigenvalues --- 0.26886 0.27859 0.28882 0.29331 0.30895 Eigenvalues --- 0.31642 0.32070 0.33371 0.34267 0.34440 Eigenvalues --- 0.34473 0.34510 0.34566 0.34801 0.35227 Eigenvalues --- 0.35391 0.35400 0.35469 0.35487 0.35527 Eigenvalues --- 0.35603 0.35608 0.35865 0.35947 0.36077 Eigenvalues --- 0.37110 0.40233 0.41292 0.41585 0.42320 Eigenvalues --- 0.42859 0.43431 0.45103 0.45789 0.46269 Eigenvalues --- 0.46635 0.46929 0.47459 0.47486 0.47542 Eigenvalues --- 0.48096 0.48354 0.49411 0.50581 0.52266 Eigenvalues --- 0.53039 0.55264 0.56381 0.59444 0.61499 Eigenvalues --- 0.64740 0.71619 1.27988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.09517918D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.49069 -1.53850 0.31289 -0.26509 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00267903 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000544 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 3.30733 -0.00006 0.00019 -0.00017 0.00003 3.30736 R2 3.23532 0.00002 -0.00010 0.00003 -0.00007 3.23525 R3 2.55521 -0.00002 0.00004 -0.00004 0.00000 2.55522 R4 2.53412 0.00003 -0.00000 0.00005 0.00005 2.53417 R5 2.65678 0.00005 -0.00010 0.00008 -0.00002 2.65677 R6 1.84692 0.00002 -0.00002 0.00002 -0.00000 1.84692 R7 2.55373 0.00005 -0.00006 0.00006 -0.00000 2.55373 R8 2.73983 0.00002 0.00002 0.00001 0.00003 2.73986 R9 2.53614 -0.00003 0.00000 -0.00004 -0.00004 2.53611 R10 2.45478 0.00001 -0.00005 0.00003 -0.00002 2.45475 R11 2.60323 -0.00003 0.00009 -0.00005 0.00004 2.60327 R12 2.50137 0.00000 -0.00003 0.00001 -0.00001 2.50136 R13 2.50287 0.00001 0.00001 0.00002 0.00003 2.50291 R14 2.55792 -0.00003 0.00006 -0.00004 0.00001 2.55793 R15 2.19854 -0.00004 0.00001 -0.00002 -0.00000 2.19854 R16 2.95204 -0.00000 -0.00004 -0.00003 -0.00007 2.95196 R17 2.92389 -0.00000 -0.00000 -0.00002 -0.00003 2.92386 R18 2.90093 0.00000 -0.00002 0.00000 -0.00002 2.90091 R19 2.89347 0.00001 -0.00003 0.00002 -0.00001 2.89346 R20 2.84570 0.00001 -0.00004 0.00002 -0.00002 2.84568 R21 2.06762 0.00000 0.00000 0.00001 0.00001 2.06763 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05943 0.00001 -0.00000 0.00002 0.00001 2.05944 R24 2.63790 0.00003 -0.00009 0.00006 -0.00003 2.63787 R25 2.64023 -0.00003 0.00006 -0.00005 0.00001 2.64024 R26 2.06166 -0.00001 0.00001 -0.00001 0.00001 2.06167 R27 2.06541 0.00000 0.00001 0.00000 0.00002 2.06543 R28 2.06569 0.00000 0.00001 -0.00000 0.00001 2.06570 R29 2.61794 -0.00000 0.00005 -0.00000 0.00005 2.61799 R30 2.63003 0.00002 -0.00005 0.00004 -0.00001 2.63002 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59598 0.00001 -0.00002 0.00002 0.00001 2.59599 R33 2.77822 0.00001 -0.00004 0.00002 -0.00002 2.77820 R34 2.62127 -0.00000 -0.00006 0.00000 -0.00006 2.62121 R35 2.04741 -0.00000 -0.00001 -0.00000 -0.00001 2.04740 R36 2.61979 -0.00003 0.00006 -0.00004 0.00002 2.61981 R37 2.04877 -0.00000 -0.00000 -0.00000 -0.00001 2.04876 R38 2.04305 0.00001 -0.00000 0.00001 0.00000 2.04305 R39 2.04218 -0.00000 -0.00001 -0.00000 -0.00002 2.04216 R40 2.65260 -0.00001 0.00002 -0.00000 0.00002 2.65262 R41 2.65168 -0.00000 -0.00002 -0.00001 -0.00003 2.65165 R42 2.04371 0.00001 -0.00001 0.00001 0.00000 2.04371 R43 2.61730 -0.00002 0.00003 -0.00003 0.00001 2.61731 R44 2.05008 0.00001 -0.00001 0.00001 0.00001 2.05009 R45 2.61888 0.00000 0.00001 0.00001 0.00002 2.61890 R46 2.04864 0.00000 0.00001 0.00000 0.00001 2.04864 R47 2.65178 0.00000 -0.00004 0.00000 -0.00003 2.65175 R48 2.04983 0.00001 -0.00002 0.00001 -0.00001 2.04983 R49 2.64965 -0.00001 0.00000 -0.00001 -0.00001 2.64963 R50 2.05010 0.00001 -0.00002 0.00001 -0.00001 2.05009 R51 2.69961 0.00002 0.00000 0.00002 0.00002 2.69963 A1 1.56314 0.00001 -0.00005 0.00004 -0.00001 1.56312 A2 1.86955 0.00001 0.00011 -0.00000 0.00011 1.86966 A3 2.09799 0.00000 -0.00003 -0.00002 -0.00005 2.09794 A4 1.91026 -0.00001 0.00000 -0.00000 -0.00000 1.91026 A5 2.27461 0.00001 0.00004 0.00002 0.00005 2.27466 A6 1.95677 0.00001 0.00004 -0.00002 0.00002 1.95679 A7 1.79365 0.00001 -0.00000 0.00001 0.00001 1.79366 A8 1.79171 0.00004 -0.00007 0.00006 -0.00001 1.79170 A9 1.87359 -0.00001 0.00006 -0.00002 0.00004 1.87363 A10 1.90501 0.00000 0.00014 -0.00008 0.00007 1.90508 A11 1.93151 0.00001 -0.00002 -0.00003 -0.00004 1.93147 A12 1.91888 0.00002 -0.00010 0.00010 -0.00000 1.91887 A13 1.90829 0.00001 -0.00006 0.00007 0.00002 1.90831 A14 1.92587 -0.00002 -0.00003 -0.00005 -0.00008 1.92579 A15 1.94260 -0.00002 0.00003 -0.00004 -0.00001 1.94259 A16 1.97238 0.00000 0.00002 0.00004 0.00007 1.97244 A17 1.85441 0.00001 -0.00005 0.00008 0.00004 1.85445 A18 1.91990 0.00002 -0.00004 0.00005 0.00002 1.91991 A19 1.89887 -0.00000 -0.00001 -0.00005 -0.00007 1.89880 A20 1.87189 -0.00002 0.00005 -0.00009 -0.00005 1.87185 A21 1.94718 0.00002 0.00002 -0.00002 0.00000 1.94718 A22 1.89201 -0.00000 -0.00005 -0.00001 -0.00006 1.89194 A23 1.87701 -0.00001 0.00005 -0.00001 0.00005 1.87706 A24 1.89615 -0.00000 0.00007 0.00000 0.00007 1.89622 A25 1.94520 -0.00001 -0.00006 0.00002 -0.00004 1.94515 A26 1.90528 0.00000 -0.00003 0.00001 -0.00002 1.90527 A27 2.14837 -0.00003 0.00010 -0.00008 0.00002 2.14839 A28 2.10591 0.00002 -0.00005 0.00004 -0.00002 2.10589 A29 2.02890 0.00001 -0.00005 0.00005 -0.00000 2.02889 A30 1.92637 -0.00001 0.00005 -0.00001 0.00004 1.92640 A31 1.93100 -0.00000 0.00003 -0.00002 0.00001 1.93101 A32 1.91961 0.00001 0.00000 0.00002 0.00002 1.91963 A33 1.89940 0.00000 -0.00002 -0.00001 -0.00003 1.89937 A34 1.89616 0.00000 -0.00005 0.00002 -0.00003 1.89613 A35 1.89053 -0.00000 -0.00002 0.00000 -0.00001 1.89051 A36 1.98164 -0.00000 -0.00002 0.00002 -0.00001 1.98163 A37 2.10834 -0.00001 -0.00011 -0.00002 -0.00013 2.10821 A38 2.19281 0.00001 0.00013 0.00000 0.00013 2.19294 A39 2.08305 0.00001 -0.00001 0.00002 0.00001 2.08306 A40 2.04170 0.00001 -0.00005 0.00003 -0.00002 2.04168 A41 2.15843 -0.00002 0.00007 -0.00005 0.00001 2.15844 A42 2.13463 -0.00001 0.00001 -0.00001 -0.00001 2.13462 A43 2.05663 -0.00000 0.00002 0.00000 0.00002 2.05665 A44 2.09190 0.00001 -0.00003 0.00001 -0.00002 2.09188 A45 2.00017 0.00000 -0.00008 0.00002 -0.00006 2.00011 A46 2.07749 -0.00000 -0.00003 -0.00000 -0.00004 2.07745 A47 2.20552 -0.00000 0.00012 -0.00002 0.00010 2.20562 A48 2.04873 -0.00000 -0.00002 -0.00000 -0.00002 2.04871 A49 2.11040 -0.00000 -0.00004 -0.00002 -0.00006 2.11034 A50 2.12405 0.00000 0.00006 0.00002 0.00008 2.12413 A51 2.06651 -0.00000 0.00003 -0.00002 0.00000 2.06651 A52 2.12112 -0.00000 -0.00001 -0.00001 -0.00002 2.12110 A53 2.09556 0.00000 -0.00002 0.00003 0.00001 2.09557 A54 1.92714 -0.00002 0.00003 -0.00003 0.00001 1.92715 A55 2.14395 0.00002 -0.00008 0.00007 -0.00001 2.14394 A56 2.21208 -0.00000 0.00005 -0.00005 0.00000 2.21208 A57 1.92303 -0.00002 0.00012 -0.00006 0.00006 1.92309 A58 2.10593 0.00002 -0.00016 0.00005 -0.00011 2.10582 A59 2.25422 0.00000 0.00004 0.00001 0.00005 2.25427 A60 2.06910 -0.00001 0.00006 -0.00004 0.00002 2.06912 A61 2.08492 -0.00000 -0.00002 -0.00001 -0.00003 2.08489 A62 2.12916 0.00001 -0.00003 0.00004 0.00001 2.12917 A63 2.12524 0.00000 0.00010 -0.00000 0.00010 2.12534 A64 2.08593 0.00000 -0.00003 0.00001 -0.00002 2.08590 A65 2.07202 -0.00000 -0.00007 -0.00001 -0.00007 2.07194 A66 2.00199 -0.00003 0.00003 -0.00004 -0.00001 2.00198 A67 2.12292 0.00002 0.00002 0.00002 0.00004 2.12296 A68 2.15827 0.00001 -0.00006 0.00002 -0.00003 2.15824 A69 2.10987 0.00000 0.00002 0.00000 0.00002 2.10989 A70 2.10156 -0.00000 0.00011 -0.00000 0.00010 2.10166 A71 2.07174 -0.00000 -0.00012 -0.00000 -0.00012 2.07162 A72 2.11066 -0.00000 0.00007 -0.00001 0.00006 2.11072 A73 2.07385 0.00001 -0.00004 0.00003 -0.00001 2.07385 A74 2.09867 -0.00000 -0.00003 -0.00002 -0.00005 2.09862 A75 2.09123 0.00001 0.00002 0.00002 0.00003 2.09126 A76 2.09860 -0.00000 -0.00003 -0.00001 -0.00004 2.09856 A77 2.09335 -0.00001 0.00001 -0.00001 0.00001 2.09336 A78 2.09042 0.00001 -0.00002 0.00002 0.00000 2.09042 A79 2.09984 -0.00001 0.00002 -0.00003 -0.00001 2.09983 A80 2.09292 -0.00000 0.00000 0.00000 0.00001 2.09293 A81 2.09216 -0.00001 -0.00001 -0.00003 -0.00004 2.09212 A82 2.09486 0.00001 0.00000 0.00003 0.00003 2.09489 A83 2.09616 0.00000 0.00001 -0.00000 0.00001 2.09617 A84 3.14152 -0.00000 -0.00007 0.00000 -0.00007 3.14146 A85 3.14134 -0.00000 0.00042 -0.00050 -0.00008 3.14126 D1 0.00679 -0.00000 -0.00011 0.00012 0.00001 0.00680 D2 3.11973 -0.00000 -0.00001 0.00003 0.00002 3.11975 D3 -0.00426 0.00000 0.00017 -0.00008 0.00009 -0.00417 D4 3.13354 0.00000 0.00052 -0.00001 0.00051 3.13406 D5 -2.80459 -0.00000 0.00089 -0.00004 0.00085 -2.80374 D6 -0.72542 0.00001 0.00088 0.00002 0.00090 -0.72451 D7 1.39730 -0.00001 0.00093 -0.00010 0.00083 1.39813 D8 3.11521 -0.00001 0.00031 -0.00037 -0.00006 3.11515 D9 -0.00149 0.00000 -0.00012 0.00007 -0.00005 -0.00154 D10 -0.98046 -0.00000 -0.00034 -0.00001 -0.00035 -0.98081 D11 1.10671 0.00000 -0.00027 -0.00003 -0.00030 1.10642 D12 -3.11859 0.00000 -0.00030 -0.00002 -0.00033 -3.11891 D13 2.13034 -0.00001 0.00020 -0.00056 -0.00036 2.12998 D14 -2.06567 -0.00001 0.00026 -0.00057 -0.00031 -2.06598 D15 -0.00779 -0.00001 0.00023 -0.00057 -0.00034 -0.00813 D16 -0.00343 -0.00000 0.00002 0.00005 0.00008 -0.00335 D17 -3.13868 0.00000 -0.00008 0.00005 -0.00003 -3.13870 D18 -3.11680 0.00001 -0.00047 0.00056 0.00009 -3.11671 D19 0.03114 0.00001 -0.00057 0.00055 -0.00002 0.03112 D20 -0.00727 -0.00000 0.00001 -0.00013 -0.00011 -0.00738 D21 -3.11858 -0.00000 -0.00008 -0.00003 -0.00011 -3.11870 D22 0.00394 0.00000 0.00012 0.00006 0.00018 0.00413 D23 -3.13450 0.00000 -0.00019 0.00006 -0.00013 -3.13463 D24 0.00603 0.00000 0.00018 -0.00018 0.00000 0.00603 D25 -3.14009 -0.00000 0.00000 0.00001 0.00001 -3.14008 D26 0.00660 0.00000 0.00008 -0.00015 -0.00007 0.00653 D27 3.14154 -0.00000 0.00019 -0.00015 0.00004 3.14158 D28 -0.00802 -0.00000 -0.00017 0.00021 0.00004 -0.00798 D29 3.13820 -0.00000 0.00002 0.00002 0.00003 3.13823 D30 -0.92448 -0.00001 0.00021 0.00007 0.00028 -0.92419 D31 1.24610 0.00001 0.00020 0.00015 0.00034 1.24644 D32 -2.98898 -0.00000 0.00024 0.00011 0.00035 -2.98864 D33 -2.99473 -0.00001 0.00006 0.00012 0.00018 -2.99454 D34 -0.82415 0.00000 0.00005 0.00019 0.00024 -0.82391 D35 1.22395 -0.00000 0.00009 0.00016 0.00025 1.22420 D36 1.17165 0.00000 0.00019 0.00007 0.00027 1.17192 D37 -2.94096 0.00001 0.00018 0.00014 0.00033 -2.94063 D38 -0.89286 0.00001 0.00022 0.00011 0.00033 -0.89253 D39 1.15698 0.00000 -0.00061 0.00025 -0.00036 1.15663 D40 -0.92774 0.00000 -0.00060 0.00028 -0.00032 -0.92806 D41 -3.02769 0.00000 -0.00057 0.00025 -0.00032 -3.02801 D42 -3.07539 0.00000 -0.00051 0.00024 -0.00027 -3.07566 D43 1.12307 -0.00000 -0.00051 0.00027 -0.00024 1.12283 D44 -0.97688 -0.00000 -0.00048 0.00024 -0.00024 -0.97712 D45 -0.96915 0.00001 -0.00066 0.00037 -0.00030 -0.96945 D46 -3.05387 0.00000 -0.00066 0.00039 -0.00027 -3.05414 D47 1.12937 0.00000 -0.00063 0.00036 -0.00027 1.12910 D48 -3.09944 0.00001 -0.00065 0.00040 -0.00025 -3.09970 D49 0.04762 0.00000 -0.00059 0.00028 -0.00031 0.04730 D50 1.12351 0.00001 -0.00068 0.00039 -0.00029 1.12323 D51 -2.01261 0.00001 -0.00062 0.00028 -0.00035 -2.01296 D52 -0.98905 -0.00000 -0.00050 0.00026 -0.00025 -0.98930 D53 2.15800 -0.00000 -0.00045 0.00014 -0.00031 2.15770 D54 1.12717 -0.00000 -0.00035 0.00014 -0.00022 1.12695 D55 -0.97617 0.00000 -0.00038 0.00017 -0.00021 -0.97639 D56 -3.06407 -0.00000 -0.00038 0.00016 -0.00022 -3.06429 D57 -1.07273 -0.00001 -0.00038 0.00007 -0.00031 -1.07303 D58 3.10712 -0.00000 -0.00040 0.00010 -0.00030 3.10682 D59 1.01923 -0.00000 -0.00040 0.00010 -0.00031 1.01892 D60 -3.11846 0.00000 -0.00040 0.00018 -0.00022 -3.11868 D61 1.06139 0.00001 -0.00043 0.00022 -0.00021 1.06117 D62 -1.02651 0.00001 -0.00043 0.00021 -0.00022 -1.02673 D63 1.93149 0.00001 0.00053 0.00018 0.00071 1.93220 D64 -1.24242 0.00001 0.00064 0.00008 0.00072 -1.24170 D65 -2.16877 -0.00000 0.00056 0.00020 0.00076 -2.16801 D66 0.94051 -0.00000 0.00066 0.00010 0.00076 0.94127 D67 -0.10631 -0.00000 0.00055 0.00011 0.00066 -0.10565 D68 3.00297 -0.00000 0.00065 0.00001 0.00067 3.00363 D69 -0.00090 0.00000 -0.00000 -0.00003 -0.00004 -0.00093 D70 -3.14136 -0.00000 0.00003 -0.00007 -0.00004 -3.14140 D71 3.13545 0.00001 -0.00006 0.00008 0.00002 3.13547 D72 -0.00501 0.00000 -0.00002 0.00004 0.00002 -0.00500 D73 3.14080 0.00000 -0.00002 0.00007 0.00005 3.14085 D74 0.00751 0.00000 -0.00005 0.00010 0.00005 0.00756 D75 0.00432 -0.00000 0.00003 -0.00004 -0.00001 0.00431 D76 -3.12897 -0.00000 -0.00000 -0.00001 -0.00001 -3.12898 D77 -3.13834 -0.00000 0.00004 -0.00006 -0.00002 -3.13836 D78 0.00326 -0.00000 0.00005 -0.00006 -0.00001 0.00325 D79 0.00215 -0.00000 0.00001 -0.00002 -0.00001 0.00214 D80 -3.13944 0.00000 0.00002 -0.00002 -0.00000 -3.13944 D81 -0.00088 0.00000 -0.00002 0.00002 -0.00000 -0.00089 D82 -3.14097 0.00000 -0.00000 0.00001 0.00000 -3.14097 D83 3.13224 -0.00000 0.00001 -0.00002 -0.00000 3.13224 D84 -0.00785 -0.00000 0.00003 -0.00003 0.00000 -0.00784 D85 0.00123 -0.00000 -0.00020 0.00003 -0.00017 0.00106 D86 -3.13616 -0.00000 -0.00059 -0.00005 -0.00064 -3.13680 D87 3.13940 -0.00000 0.00013 0.00004 0.00017 3.13958 D88 0.00201 -0.00000 -0.00026 -0.00004 -0.00030 0.00171 D89 -3.05715 -0.00001 -0.00474 -0.00020 -0.00494 -3.06209 D90 0.08483 -0.00001 -0.00474 -0.00018 -0.00492 0.07991 D91 0.08800 -0.00001 -0.00509 -0.00021 -0.00530 0.08271 D92 -3.05321 -0.00001 -0.00509 -0.00018 -0.00528 -3.05848 D93 -3.14150 0.00000 -0.00001 0.00001 0.00000 -3.14150 D94 0.00165 -0.00000 0.00001 -0.00000 0.00000 0.00165 D95 0.00008 0.00000 -0.00003 0.00002 -0.00001 0.00007 D96 -3.13994 -0.00000 -0.00001 -0.00000 -0.00001 -3.13996 D97 3.14092 -0.00000 0.00002 -0.00002 0.00001 3.14092 D98 -0.00225 0.00000 0.00000 0.00000 0.00001 -0.00225 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13786 0.00000 -0.00002 0.00002 -0.00000 3.13786 D101 -3.13726 0.00000 -0.00029 0.00001 -0.00027 -3.13754 D102 0.01063 -0.00000 -0.00064 0.00000 -0.00064 0.00999 D103 0.00395 -0.00000 -0.00028 -0.00001 -0.00029 0.00366 D104 -3.13134 -0.00000 -0.00064 -0.00002 -0.00066 -3.13200 D105 3.13812 -0.00000 0.00022 -0.00001 0.00021 3.13833 D106 -0.00160 -0.00000 0.00019 -0.00002 0.00017 -0.00144 D107 -0.00310 0.00000 0.00022 0.00001 0.00023 -0.00287 D108 3.14036 0.00000 0.00018 0.00000 0.00018 3.14055 D109 -0.00210 0.00000 0.00015 -0.00000 0.00015 -0.00195 D110 -3.14063 -0.00000 -0.00003 -0.00001 -0.00003 -3.14066 D111 3.13329 0.00000 0.00051 0.00001 0.00051 3.13380 D112 -0.00523 0.00000 0.00033 0.00000 0.00033 -0.00491 D113 0.00042 -0.00000 -0.00003 0.00000 -0.00003 0.00039 D114 -3.13999 -0.00000 -0.00008 -0.00001 -0.00009 -3.14008 D115 3.14012 -0.00000 0.00001 0.00001 0.00002 3.14013 D116 -0.00029 -0.00000 -0.00004 -0.00000 -0.00004 -0.00033 D117 -0.00065 0.00000 0.00004 0.00001 0.00005 -0.00059 D118 -3.14108 -0.00000 -0.00004 0.00001 -0.00003 -3.14111 D119 3.13789 0.00000 0.00022 0.00002 0.00024 3.13812 D120 -0.00255 0.00000 0.00014 0.00002 0.00015 -0.00239 D121 0.00149 -0.00000 -0.00010 -0.00001 -0.00011 0.00137 D122 -3.14127 0.00000 -0.00002 -0.00001 -0.00003 -3.14130 D123 -3.14129 -0.00000 -0.00005 -0.00000 -0.00005 -3.14135 D124 -0.00086 0.00000 0.00003 -0.00000 0.00003 -0.00083 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.017465 0.000006 NO RMS Displacement 0.002679 0.000004 NO Predicted change in Energy=-1.031141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751999 -1.709312 2.571852 2 9 0 -3.570707 -1.132695 1.737043 3 9 0 -7.009690 -1.119076 -1.435560 4 8 0 -0.871921 0.278648 -1.261040 5 7 0 -2.126700 2.043637 0.716278 6 7 0 1.548774 -1.019397 0.236120 7 7 0 -1.817388 2.738080 -0.400991 8 7 0 -3.475575 3.768743 0.726016 9 7 0 8.651542 0.950267 -1.669214 10 6 0 -1.560576 -0.213381 -0.138447 11 6 0 -0.887912 -1.564105 0.265610 12 6 0 -1.436698 0.805104 1.019696 13 6 0 -3.037611 -0.461712 -0.474918 14 6 0 -0.807294 -2.523426 -0.925032 15 6 0 0.477411 -1.382870 0.874450 16 6 0 -3.969396 -0.904916 0.465230 17 6 0 -3.517786 -0.254357 -1.770476 18 6 0 2.651597 -0.969355 1.060159 19 6 0 -5.304629 -1.133033 0.174726 20 6 0 -4.849325 -0.469501 -2.113509 21 6 0 -3.115981 2.669915 1.372172 22 6 0 2.404749 -1.312332 2.367289 23 6 0 -5.721844 -0.905793 -1.128464 24 6 0 3.947112 -0.565607 0.494473 25 6 0 -2.656608 3.760510 -0.351693 26 6 0 5.125130 -0.585031 1.257550 27 6 0 4.017214 -0.147721 -0.843213 28 6 0 6.335209 -0.196177 0.707293 29 6 0 5.222226 0.242833 -1.405375 30 6 0 6.391025 0.221594 -0.631157 31 6 0 7.636900 0.623059 -1.203409 32 1 0 -1.529079 -2.007956 1.033102 33 1 0 -0.378457 1.029156 1.176308 34 1 0 -1.859547 0.411251 1.943690 35 1 0 -0.154023 -2.115643 -1.697821 36 1 0 -1.798955 -2.690064 -1.353331 37 1 0 -0.406323 -3.487537 -0.601569 38 1 0 -1.068804 1.233920 -1.323517 39 1 0 -2.813296 0.078498 -2.524239 40 1 0 -5.990267 -1.475443 0.940554 41 1 0 -5.208368 -0.305104 -3.123191 42 1 0 -3.530417 2.300157 2.299739 43 1 0 3.087979 -1.349625 3.203735 44 1 0 -2.668809 4.521924 -1.119618 45 1 0 5.104228 -0.911670 2.291857 46 1 0 3.108656 -0.132971 -1.434456 47 1 0 7.239279 -0.216129 1.306362 48 1 0 5.264553 0.565461 -2.440285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440179 0.000000 3 F 8.755087 4.678910 0.000000 4 O 4.613043 4.273621 6.297325 0.000000 5 N 5.080816 3.635410 6.202964 2.932481 0.000000 6 N 2.562514 5.336169 8.720766 3.128286 4.808518 7 N 5.934547 4.756912 6.550418 2.771714 1.351375 8 N 7.161605 5.005528 6.407273 4.786248 2.189874 9 N 9.352153 12.857865 15.799081 9.555837 11.093085 10 C 3.864134 2.898832 5.674119 1.405900 2.478948 11 C 2.833574 3.090084 6.369317 2.393043 3.841029 12 C 3.677209 2.970462 6.386626 2.407880 1.449873 13 C 5.020006 2.372168 4.139127 2.419986 2.919843 14 C 3.914380 4.081327 6.379856 2.822889 5.029195 15 C 1.750181 4.146554 7.839797 3.023518 4.306665 16 C 5.232254 1.352163 3.591971 3.738340 3.486046 17 C 6.261292 3.616209 3.612935 2.746675 3.660580 18 C 2.537956 6.261143 9.979554 4.400074 5.659372 19 C 6.539194 2.333949 2.345304 4.868590 4.525897 20 C 7.407063 4.111136 2.355576 4.135962 4.662215 21 C 5.964741 3.847044 6.115618 4.205683 1.342050 22 C 1.712022 6.011286 10.155328 5.141261 5.875577 23 C 7.499909 3.590265 1.341024 4.994220 5.002727 24 C 3.978983 7.640888 11.139249 5.197852 6.614268 25 C 7.077052 5.398319 6.628307 4.016887 2.090219 26 C 4.702730 8.726250 12.441540 6.561544 7.732523 27 C 4.976229 8.074926 11.085442 4.925445 6.706843 28 C 6.077696 10.003231 13.547321 7.486155 8.753328 29 C 6.293817 9.438355 12.307538 6.095961 7.858182 30 C 6.766555 10.328532 13.491613 7.290431 8.814026 31 C 8.191117 11.719189 14.751662 8.515983 10.051424 32 H 2.767717 2.330205 6.076306 3.305072 4.107667 33 H 3.274856 3.895957 7.443790 2.597582 2.072957 34 H 3.422214 2.313988 6.347063 3.356082 2.059756 35 H 4.383615 4.943501 6.932684 2.537476 5.197975 36 H 4.782918 3.887790 5.443025 3.111457 5.176739 37 H 3.817642 4.585598 7.064673 3.851732 5.940565 38 H 5.210743 4.607322 6.390874 0.977349 2.436299 39 H 6.471301 4.494350 4.497680 2.324795 3.851511 40 H 6.940748 2.570241 2.610008 5.841346 5.230810 41 H 8.362493 5.195066 2.599117 4.755328 5.454795 42 H 5.872732 3.478896 6.144017 4.881931 2.131566 43 H 2.446519 6.821756 11.114816 6.185976 6.700340 44 H 8.009818 6.399113 7.124883 4.610228 3.131502 45 H 4.433567 8.695468 12.676106 7.053672 7.968852 46 H 4.908073 7.461350 10.166284 4.005558 6.064011 47 H 6.776123 10.857319 14.538451 8.522201 9.652787 48 H 7.117530 9.919456 12.429971 6.255333 8.171873 6 7 8 9 10 6 N 0.000000 7 N 5.084840 0.000000 8 N 6.957756 2.254328 0.000000 9 N 7.613093 10.695942 12.678640 0.000000 10 C 3.233887 2.974223 4.502425 10.391568 0.000000 11 C 2.497001 4.451638 5.945354 10.053198 1.562112 12 C 3.585504 2.428925 3.609214 10.441451 1.547241 13 C 4.674560 3.425358 4.419367 11.834539 1.535093 14 C 3.026786 5.383155 7.031150 10.103956 2.553910 15 C 1.298999 4.886214 6.495171 8.873003 2.558722 16 C 5.524111 4.318899 4.706905 12.933895 2.577801 17 C 5.502886 3.704257 4.734933 12.229224 2.548699 18 C 1.377593 5.987642 7.752642 6.865404 4.444159 19 C 6.854621 5.241928 5.260871 14.230776 3.868045 20 C 6.838042 4.734336 5.283257 13.582583 3.844781 21 C 6.054881 2.198886 1.324480 12.275253 3.607583 22 C 2.315251 6.472686 7.942879 7.774004 4.817698 23 C 7.398438 5.389972 5.507822 14.502814 4.333096 24 C 2.454525 6.704153 8.598633 5.395469 5.555113 25 C 6.393612 1.323663 1.353600 11.726363 4.127780 26 C 3.744638 7.873525 9.654533 4.833081 6.840000 27 C 2.831602 6.524262 8.599015 4.833721 5.622521 28 C 4.879513 8.735159 10.581703 3.511056 7.940969 29 C 4.216868 7.535995 9.624273 3.511450 6.915175 30 C 5.073423 8.588581 10.572321 2.592000 7.978717 31 C 6.468012 9.721150 11.709189 1.163417 9.296631 32 H 3.329507 4.966347 6.103556 10.940688 2.143366 33 H 2.965594 2.734742 4.159355 9.468057 2.160992 34 H 4.071757 3.303550 3.920080 11.127740 2.194275 35 H 2.800250 5.292181 7.178697 9.324087 2.833485 36 H 4.065068 5.511083 6.989343 11.070894 2.768885 37 H 3.258196 6.386677 7.989768 10.142923 3.502411 38 H 3.789673 1.916750 4.051970 9.730627 1.934144 39 H 5.277558 3.545898 4.961923 11.529682 2.710443 40 H 7.585602 6.080003 5.819895 15.069092 4.730666 41 H 7.579852 5.307549 5.866446 13.992395 4.714180 42 H 6.409068 3.228032 2.153220 12.883126 4.017823 43 H 3.359307 7.332532 8.684298 7.745216 5.836977 44 H 7.094524 2.103198 2.150470 11.883145 4.961249 45 H 4.108395 8.275317 9.898037 5.633856 7.128365 46 H 2.451491 5.794558 7.952554 5.652619 4.846425 47 H 5.845725 9.678100 11.446576 3.494141 8.917675 48 H 4.845815 7.683286 9.832411 3.494900 7.244821 11 12 13 14 15 11 C 0.000000 12 C 2.546166 0.000000 13 C 2.526828 2.530142 0.000000 14 C 1.531152 3.906050 3.070436 0.000000 15 C 1.505868 2.910693 3.876171 2.487865 0.000000 16 C 3.157519 3.105827 1.395898 3.814616 4.491102 17 C 3.574539 3.638468 1.397153 3.634587 4.922477 18 C 3.676024 4.456960 5.914494 4.280192 2.220938 19 C 4.438635 4.408088 2.451955 4.834117 5.829581 20 C 4.748807 4.804958 2.442816 4.687121 6.175457 21 C 4.910774 2.534118 3.636616 6.130088 5.439233 22 C 3.914341 4.588710 6.198466 4.756401 2.438889 23 C 5.073827 5.089621 2.798114 5.177927 6.532230 24 C 4.942350 5.580332 7.052436 5.334081 3.584847 25 C 5.644544 3.478982 4.241168 6.575450 6.146532 26 C 6.172455 6.711679 8.345477 6.611709 4.731237 27 C 5.224547 5.841529 7.071406 5.378340 4.123853 28 C 7.364766 7.842365 9.450814 7.687387 5.979129 29 C 6.587185 7.109036 8.341885 6.651168 5.509427 30 C 7.548233 8.021162 9.454654 7.709559 6.309674 31 C 8.922674 9.343742 10.754190 9.015668 7.720073 32 H 1.094141 2.814608 2.634514 2.149645 2.107583 33 H 2.795338 1.092977 3.467035 4.149744 2.577110 34 H 2.768042 1.089810 2.828350 4.236641 3.134248 35 H 2.167452 4.190575 3.542041 1.090987 2.748135 36 H 2.172269 4.240128 2.696558 1.092978 3.442907 37 H 2.164144 4.702865 4.011899 1.093122 2.718316 38 H 3.222886 2.410369 2.733402 3.787457 3.750924 39 H 3.766763 3.870718 2.131164 3.653973 4.951307 40 H 5.147566 5.093344 3.427739 5.607307 6.468678 41 H 5.633418 5.711530 3.427836 5.396509 7.033548 42 H 5.104217 2.873561 3.945821 6.409485 5.626617 43 H 4.948362 5.466771 7.200259 5.796351 3.498820 44 H 6.490778 4.462009 5.038679 7.289723 6.981519 45 H 6.359016 6.881091 8.610867 6.920420 4.861944 46 H 4.572846 5.250056 6.229396 4.616108 3.717089 47 H 8.303699 8.740575 10.433011 8.663144 6.875368 48 H 7.050513 7.545572 8.593234 6.978864 6.140048 16 17 18 19 20 16 C 0.000000 17 C 2.371826 0.000000 18 C 6.647980 6.825321 0.000000 19 C 1.385380 2.783647 8.007016 0.000000 20 C 2.759303 1.391746 8.160016 2.425613 0.000000 21 C 3.785535 4.311502 6.826902 4.548238 5.001039 22 C 6.664349 7.301838 1.373738 8.017107 8.567936 23 C 2.368741 2.386299 8.654977 1.387087 1.386346 24 C 7.923830 7.807149 1.470161 9.274639 9.175408 25 C 4.914975 4.344391 7.248585 5.588909 5.079863 26 C 9.134577 9.163967 2.510983 10.500128 10.529347 27 C 8.128426 7.592589 2.482502 9.428881 8.962852 28 C 10.331785 10.159933 3.780386 11.689618 11.538000 29 C 9.449995 8.761753 3.762499 10.733332 10.121513 30 C 10.478998 9.985445 4.273433 11.801389 11.358717 31 C 11.824769 11.203501 5.701997 13.132642 12.566933 32 H 2.737576 3.858771 4.307839 3.969518 4.826183 33 H 4.140182 4.492920 3.631634 5.472239 5.749568 34 H 2.893026 4.121629 4.799699 4.169249 5.116186 35 H 4.549914 3.845071 4.097796 5.567827 4.992839 36 H 3.347346 3.010159 5.347260 4.129050 3.848834 37 H 4.528077 4.636917 4.295748 5.489966 5.579854 38 H 4.023390 2.900389 4.937379 5.078328 4.221146 39 H 3.352699 1.084092 6.618985 3.867681 2.148119 40 H 2.152987 3.867027 8.657496 1.083437 3.411886 41 H 3.843382 2.165751 8.928644 3.401616 1.084157 42 H 3.718954 4.805450 7.102363 4.410249 5.374689 43 H 7.583121 8.341375 2.220350 8.925115 9.594192 44 H 5.801195 4.894613 7.950616 6.371924 5.536859 45 H 9.255661 9.553729 2.745142 10.624290 10.893851 46 H 7.369092 6.636066 2.670496 8.623976 7.993987 47 H 11.261275 11.188514 4.655619 12.628180 12.565590 48 H 9.791314 8.845915 4.629936 11.019563 10.171945 21 22 23 24 25 21 C 0.000000 22 C 6.879463 0.000000 23 C 5.082262 8.855907 0.000000 24 C 7.818327 2.538488 9.810115 0.000000 25 C 2.090965 7.664459 5.636793 7.939798 0.000000 26 C 8.861362 3.026708 11.110932 1.403706 9.056977 27 C 7.983075 3.776730 9.772681 1.403192 7.749565 28 C 9.898563 4.410205 12.216632 2.425856 9.880769 29 C 9.117631 4.958802 11.007666 2.426709 8.692544 30 C 10.019519 5.218621 12.175381 2.803469 9.719140 31 C 11.244896 6.623521 13.446154 4.232052 10.794690 32 H 4.951333 4.211764 4.844214 5.688511 6.038557 33 H 3.197576 3.827172 6.132519 4.660334 3.871053 34 H 2.647041 4.618917 5.107844 6.063973 4.137829 35 H 6.410899 4.870087 5.726128 4.901844 6.527187 36 H 6.155672 5.780337 4.315466 6.398827 6.583977 37 H 7.010857 4.631173 5.932773 5.356433 7.593445 38 H 3.676922 5.671951 5.125154 5.630524 3.138347 39 H 4.689252 7.286251 3.372932 7.431730 4.278051 40 H 5.062786 8.516952 2.162727 9.988908 6.340220 41 H 5.782483 9.440309 2.145559 9.847749 5.542734 42 H 1.081138 6.948442 5.180062 8.208838 3.150598 43 H 7.615803 1.080664 9.827407 2.948371 8.470822 44 H 3.136706 8.481631 6.227457 8.500510 1.081485 45 H 9.013623 2.730092 11.353522 2.165471 9.436535 46 H 7.381019 4.042233 8.869533 2.147313 7.040585 47 H 10.750116 5.069507 13.205859 3.408762 10.793117 48 H 9.444411 5.900623 11.161827 3.409951 8.792914 26 27 28 29 30 26 C 0.000000 27 C 2.414938 0.000000 28 C 1.385020 2.789179 0.000000 29 C 2.790333 1.385862 2.427926 0.000000 30 C 2.412540 2.411709 1.403245 1.402125 0.000000 31 C 3.718170 3.718329 2.452820 2.452756 1.428584 32 H 6.808348 6.143484 8.076864 7.522789 8.394564 33 H 5.735998 4.978497 6.840667 6.216997 7.053012 34 H 7.088658 6.528062 8.309733 7.835567 8.645099 35 H 6.240709 4.690659 7.181856 5.878094 7.031223 36 H 7.693557 6.368010 8.753872 7.609309 8.722102 37 H 6.517503 5.548012 7.615407 6.800172 7.743544 38 H 6.952360 5.292183 7.809531 6.369146 7.559974 39 H 8.818209 7.037961 9.706358 8.114708 9.398072 40 H 11.155509 10.251553 12.393881 11.583431 12.595499 41 H 11.227219 9.504443 12.163003 10.585293 11.875755 42 H 9.183080 8.534459 10.300396 9.724671 10.552042 43 H 2.919285 4.322712 4.255252 5.323047 5.299551 44 H 9.616517 8.159956 10.328137 8.981131 10.040519 45 H 1.084860 3.404979 2.130279 3.875090 3.388827 46 H 3.393734 1.084096 3.873207 2.146917 3.397786 47 H 2.146647 3.873894 1.084723 3.410669 2.159888 48 H 3.875184 2.148283 3.410812 1.084859 2.158732 31 32 33 34 35 31 C 0.000000 32 H 9.794866 0.000000 33 H 8.371017 3.250921 0.000000 34 H 10.006578 2.605943 1.778850 0.000000 35 H 8.273053 3.059464 4.266233 4.749169 0.000000 36 H 10.001731 2.496631 4.716936 4.526827 1.776073 37 H 9.052770 2.474246 4.854085 4.877576 1.774124 38 H 8.727936 4.034262 2.601467 3.460737 3.492349 39 H 10.547405 4.319396 4.530589 4.580693 3.545272 40 H 13.953493 4.493810 6.149878 4.650671 6.436818 41 H 13.021058 5.806173 6.602574 6.115640 5.554830 42 H 11.823438 4.916254 3.579440 2.546870 6.846883 43 H 6.633783 5.144150 4.667467 5.400594 5.926434 44 H 11.018884 6.969399 4.766174 5.190029 7.121500 45 H 4.581125 6.840107 5.922085 7.096865 6.709417 46 H 4.596733 5.577903 4.508502 6.032503 3.826934 47 H 2.676058 8.953737 7.719945 9.142670 8.203303 48 H 2.676044 8.052349 6.718505 8.366350 6.091021 36 37 38 39 40 36 H 0.000000 37 H 1.772156 0.000000 38 H 3.991448 4.822059 0.000000 39 H 3.172514 4.712408 2.412465 0.000000 40 H 4.929939 6.132462 6.057018 4.951026 0.000000 41 H 4.521563 6.288569 4.769005 2.498452 4.300591 42 H 6.422241 7.188529 4.508258 5.359179 4.706739 43 H 6.815112 5.591168 6.667051 8.347112 9.356943 44 H 7.268015 8.338986 3.662316 4.662390 7.158548 45 H 8.006498 6.735961 7.468655 9.320000 11.190696 46 H 5.534434 4.929695 4.396802 6.025103 9.499121 47 H 9.740841 8.532147 8.834203 10.761718 13.294381 48 H 7.853220 7.208780 6.465711 8.092949 11.927545 41 42 43 44 45 41 H 0.000000 42 H 6.245884 0.000000 43 H 10.485724 7.611917 0.000000 44 H 5.810668 4.167808 9.290161 0.000000 45 H 11.663631 9.212653 2.255789 10.078800 0.000000 46 H 8.488483 7.996350 4.795154 7.426054 4.298150 47 H 13.212599 11.104271 4.702991 11.247432 2.452228 48 H 10.531207 10.140438 6.345076 8.963034 4.959918 46 47 48 46 H 0.000000 47 H 4.957927 0.000000 48 H 2.479393 4.306714 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738091 0.0624185 0.0594971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5351314513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000027 -0.000177 0.000044 Rot= 1.000000 -0.000107 -0.000010 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3034 2461. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3384 2816. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20944153 A.U. after 7 cycles NFock= 7 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 -0.000038495 0.000008719 -0.000081266 2 9 -0.000004263 0.000009617 -0.000012971 3 9 -0.000015372 -0.000000379 0.000003581 4 8 0.000043857 -0.000002575 -0.000022865 5 7 0.000007887 0.000016773 0.000087012 6 7 0.000036819 0.000007933 0.000014535 7 7 0.000006310 0.000021025 -0.000025486 8 7 0.000063394 -0.000031924 -0.000020838 9 7 -0.000034058 -0.000009987 0.000011730 10 6 -0.000016429 -0.000041023 0.000053571 11 6 -0.000003336 0.000012839 -0.000019045 12 6 -0.000009204 0.000002895 -0.000027259 13 6 -0.000012723 0.000018494 -0.000097690 14 6 -0.000001373 -0.000019346 -0.000025707 15 6 -0.000002061 -0.000018260 0.000090561 16 6 -0.000025854 -0.000025840 0.000071204 17 6 0.000024891 0.000009606 0.000031805 18 6 -0.000057551 -0.000003862 -0.000026103 19 6 0.000016854 0.000004724 0.000009855 20 6 -0.000049943 -0.000014129 0.000014795 21 6 -0.000028274 -0.000045881 -0.000011656 22 6 0.000043336 -0.000003805 0.000028533 23 6 0.000041434 0.000018604 -0.000037886 24 6 0.000028903 -0.000002639 0.000003233 25 6 -0.000046757 0.000036521 0.000011665 26 6 0.000023230 0.000014131 -0.000017731 27 6 -0.000007962 0.000005846 -0.000030314 28 6 -0.000046240 -0.000017190 0.000016505 29 6 0.000005294 -0.000007673 0.000032930 30 6 0.000001264 0.000005958 -0.000025101 31 6 0.000039027 0.000018881 -0.000016038 32 1 0.000019222 -0.000010597 0.000004147 33 1 0.000002434 -0.000003868 -0.000004352 34 1 -0.000006128 -0.000001478 0.000008669 35 1 -0.000004036 0.000006284 0.000005750 36 1 -0.000001077 0.000005171 -0.000003295 37 1 -0.000005255 0.000000964 -0.000005295 38 1 -0.000009769 0.000022570 -0.000005596 39 1 0.000006156 0.000001625 0.000005883 40 1 -0.000001336 -0.000003915 0.000000137 41 1 -0.000001087 0.000005111 0.000000548 42 1 -0.000000646 0.000012052 0.000016495 43 1 0.000009253 -0.000007270 -0.000008538 44 1 0.000002716 0.000003316 0.000002400 45 1 -0.000001464 -0.000004681 0.000008754 46 1 0.000003331 0.000002133 0.000000445 47 1 0.000008182 -0.000001259 0.000001714 48 1 -0.000003099 0.000005786 -0.000011424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097690 RMS 0.000025696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065647 RMS 0.000012330 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.47D-07 DEPred=-1.03D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.08D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00277 0.00349 0.00416 0.00737 Eigenvalues --- 0.00771 0.00979 0.01284 0.01499 0.01564 Eigenvalues --- 0.01765 0.01791 0.01935 0.02006 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02169 Eigenvalues --- 0.02172 0.02177 0.02185 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02407 0.02501 0.02530 0.02939 0.03405 Eigenvalues --- 0.03838 0.04698 0.04829 0.05004 0.05356 Eigenvalues --- 0.05593 0.05605 0.05681 0.05775 0.05944 Eigenvalues --- 0.06721 0.07846 0.08538 0.09359 0.12899 Eigenvalues --- 0.14741 0.15957 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16015 Eigenvalues --- 0.16037 0.16078 0.16132 0.16530 0.17092 Eigenvalues --- 0.17551 0.18919 0.19265 0.21997 0.22315 Eigenvalues --- 0.22635 0.23260 0.23636 0.23907 0.24085 Eigenvalues --- 0.24284 0.24667 0.24848 0.25000 0.25011 Eigenvalues --- 0.25094 0.25312 0.25491 0.25818 0.26370 Eigenvalues --- 0.26728 0.27809 0.28677 0.29279 0.31330 Eigenvalues --- 0.31553 0.32162 0.33480 0.34189 0.34440 Eigenvalues --- 0.34479 0.34538 0.34637 0.34834 0.35146 Eigenvalues --- 0.35386 0.35400 0.35457 0.35487 0.35509 Eigenvalues --- 0.35554 0.35609 0.35864 0.35953 0.36227 Eigenvalues --- 0.37144 0.40153 0.41215 0.41584 0.42321 Eigenvalues --- 0.42854 0.43131 0.44882 0.45488 0.46287 Eigenvalues --- 0.46618 0.46734 0.47435 0.47501 0.47529 Eigenvalues --- 0.48096 0.48309 0.49258 0.51443 0.52442 Eigenvalues --- 0.52998 0.55260 0.56569 0.60799 0.62694 Eigenvalues --- 0.65134 0.69131 1.26874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.54260106D-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: 1.99769 0.16066 -1.15835 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00463143 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30736 -0.00007 0.00014 -0.00018 -0.00004 3.30733 R2 3.23525 0.00003 -0.00013 0.00006 -0.00008 3.23518 R3 2.55522 -0.00002 0.00003 -0.00004 -0.00001 2.55521 R4 2.53417 0.00001 0.00006 0.00002 0.00008 2.53425 R5 2.65677 0.00005 -0.00008 0.00008 0.00000 2.65677 R6 1.84692 0.00002 -0.00001 0.00002 0.00001 1.84693 R7 2.55373 0.00005 -0.00004 0.00006 0.00002 2.55375 R8 2.73986 0.00001 0.00006 0.00000 0.00006 2.73992 R9 2.53611 -0.00002 -0.00004 -0.00002 -0.00006 2.53604 R10 2.45475 0.00001 -0.00006 0.00004 -0.00002 2.45473 R11 2.60327 -0.00003 0.00010 -0.00006 0.00004 2.60332 R12 2.50136 0.00001 -0.00003 0.00002 -0.00002 2.50134 R13 2.50291 -0.00000 0.00004 0.00000 0.00004 2.50295 R14 2.55793 -0.00004 0.00005 -0.00005 0.00000 2.55793 R15 2.19854 -0.00004 0.00000 -0.00001 -0.00001 2.19853 R16 2.95196 0.00001 -0.00011 0.00001 -0.00010 2.95186 R17 2.92386 0.00001 -0.00003 -0.00000 -0.00003 2.92383 R18 2.90091 0.00002 -0.00004 0.00003 -0.00001 2.90089 R19 2.89346 0.00002 -0.00003 0.00003 -0.00000 2.89345 R20 2.84568 0.00001 -0.00005 0.00004 -0.00001 2.84567 R21 2.06763 -0.00000 0.00001 -0.00000 0.00001 2.06764 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05944 0.00001 0.00002 0.00001 0.00002 2.05947 R24 2.63787 0.00004 -0.00009 0.00008 -0.00001 2.63785 R25 2.64024 -0.00003 0.00005 -0.00006 -0.00001 2.64023 R26 2.06167 -0.00001 0.00001 -0.00001 0.00000 2.06167 R27 2.06543 0.00000 0.00003 -0.00000 0.00002 2.06545 R28 2.06570 -0.00000 0.00002 -0.00001 0.00001 2.06572 R29 2.61799 -0.00002 0.00009 -0.00003 0.00006 2.61805 R30 2.63002 0.00003 -0.00004 0.00005 0.00000 2.63002 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59599 0.00001 -0.00000 0.00002 0.00002 2.59601 R33 2.77820 0.00002 -0.00004 0.00004 -0.00001 2.77820 R34 2.62121 0.00002 -0.00010 0.00003 -0.00007 2.62114 R35 2.04740 0.00000 -0.00001 0.00000 -0.00001 2.04739 R36 2.61981 -0.00003 0.00006 -0.00005 0.00000 2.61982 R37 2.04876 0.00000 -0.00001 -0.00000 -0.00001 2.04875 R38 2.04305 0.00001 0.00000 0.00001 0.00001 2.04306 R39 2.04216 0.00000 -0.00002 -0.00000 -0.00003 2.04213 R40 2.65262 -0.00000 0.00003 -0.00000 0.00003 2.65265 R41 2.65165 0.00001 -0.00005 0.00001 -0.00004 2.65161 R42 2.04371 0.00000 -0.00000 0.00001 0.00000 2.04372 R43 2.61731 -0.00003 0.00003 -0.00003 -0.00000 2.61731 R44 2.05009 0.00001 0.00000 0.00001 0.00001 2.05010 R45 2.61890 -0.00001 0.00003 -0.00000 0.00002 2.61892 R46 2.04864 -0.00000 0.00001 -0.00001 0.00000 2.04865 R47 2.65175 0.00002 -0.00006 0.00002 -0.00004 2.65171 R48 2.04983 0.00001 -0.00002 0.00001 -0.00000 2.04983 R49 2.64963 -0.00001 -0.00002 -0.00001 -0.00003 2.64960 R50 2.05009 0.00001 -0.00002 0.00002 -0.00001 2.05008 R51 2.69963 0.00001 0.00003 0.00000 0.00003 2.69966 A1 1.56312 0.00001 -0.00004 0.00005 0.00000 1.56313 A2 1.86966 0.00000 0.00020 -0.00008 0.00012 1.86978 A3 2.09794 0.00001 -0.00008 0.00002 -0.00006 2.09787 A4 1.91026 -0.00001 0.00000 0.00000 0.00001 1.91026 A5 2.27466 -0.00000 0.00008 -0.00003 0.00006 2.27472 A6 1.95679 0.00001 0.00005 -0.00001 0.00004 1.95682 A7 1.79366 0.00000 0.00001 0.00001 0.00002 1.79368 A8 1.79170 0.00005 -0.00006 0.00008 0.00002 1.79172 A9 1.87363 -0.00001 0.00007 -0.00006 0.00002 1.87365 A10 1.90508 0.00000 0.00016 -0.00010 0.00006 1.90514 A11 1.93147 0.00001 -0.00005 0.00000 -0.00005 1.93142 A12 1.91887 0.00001 -0.00006 0.00009 0.00003 1.91890 A13 1.90831 0.00001 -0.00002 0.00006 0.00005 1.90836 A14 1.92579 -0.00002 -0.00010 -0.00000 -0.00010 1.92569 A15 1.94259 -0.00002 -0.00000 -0.00002 -0.00003 1.94256 A16 1.97244 0.00000 0.00009 0.00002 0.00011 1.97255 A17 1.85445 0.00001 0.00002 0.00005 0.00007 1.85453 A18 1.91991 0.00002 0.00000 0.00005 0.00005 1.91996 A19 1.89880 -0.00000 -0.00009 -0.00002 -0.00011 1.89869 A20 1.87185 -0.00001 -0.00003 -0.00008 -0.00011 1.87174 A21 1.94718 0.00003 0.00003 0.00001 0.00004 1.94722 A22 1.89194 -0.00000 -0.00010 0.00003 -0.00008 1.89187 A23 1.87706 -0.00002 0.00008 -0.00005 0.00003 1.87709 A24 1.89622 -0.00001 0.00012 -0.00002 0.00010 1.89632 A25 1.94515 -0.00001 -0.00009 0.00002 -0.00007 1.94508 A26 1.90527 0.00001 -0.00004 0.00002 -0.00002 1.90524 A27 2.14839 -0.00003 0.00008 -0.00008 -0.00000 2.14839 A28 2.10589 0.00002 -0.00005 0.00004 -0.00001 2.10589 A29 2.02889 0.00001 -0.00003 0.00004 0.00001 2.02890 A30 1.92640 -0.00001 0.00007 -0.00003 0.00004 1.92644 A31 1.93101 -0.00000 0.00003 -0.00003 -0.00000 1.93100 A32 1.91963 0.00000 0.00003 0.00001 0.00004 1.91968 A33 1.89937 0.00000 -0.00004 0.00001 -0.00004 1.89934 A34 1.89613 0.00000 -0.00007 0.00004 -0.00003 1.89610 A35 1.89051 -0.00000 -0.00002 0.00001 -0.00001 1.89050 A36 1.98163 -0.00000 -0.00002 0.00001 -0.00001 1.98162 A37 2.10821 0.00000 -0.00021 0.00003 -0.00018 2.10803 A38 2.19294 -0.00000 0.00023 -0.00003 0.00020 2.19314 A39 2.08306 0.00001 0.00000 0.00002 0.00002 2.08308 A40 2.04168 0.00001 -0.00005 0.00004 -0.00002 2.04166 A41 2.15844 -0.00002 0.00005 -0.00005 -0.00000 2.15844 A42 2.13462 -0.00000 -0.00000 -0.00001 -0.00001 2.13462 A43 2.05665 -0.00001 0.00004 -0.00002 0.00003 2.05668 A44 2.09188 0.00001 -0.00004 0.00002 -0.00002 2.09186 A45 2.00011 0.00001 -0.00012 0.00003 -0.00008 2.00003 A46 2.07745 0.00000 -0.00006 0.00001 -0.00005 2.07740 A47 2.20562 -0.00001 0.00018 -0.00004 0.00014 2.20575 A48 2.04871 0.00000 -0.00003 0.00001 -0.00002 2.04869 A49 2.11034 0.00000 -0.00009 0.00001 -0.00008 2.11027 A50 2.12413 -0.00000 0.00012 -0.00002 0.00010 2.12423 A51 2.06651 -0.00000 0.00002 -0.00002 -0.00001 2.06650 A52 2.12110 0.00000 -0.00002 0.00000 -0.00002 2.12109 A53 2.09557 0.00000 0.00001 0.00002 0.00003 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0.00000 -0.00050 0.00034 -0.00016 -3.11884 D61 1.06117 0.00001 -0.00051 0.00037 -0.00013 1.06104 D62 -1.02673 0.00001 -0.00052 0.00037 -0.00014 -1.02687 D63 1.93220 0.00001 0.00113 -0.00017 0.00096 1.93316 D64 -1.24170 0.00001 0.00121 -0.00016 0.00105 -1.24065 D65 -2.16801 -0.00000 0.00119 -0.00015 0.00104 -2.16697 D66 0.94127 -0.00000 0.00127 -0.00014 0.00114 0.94241 D67 -0.10565 -0.00000 0.00107 -0.00019 0.00088 -0.10478 D68 3.00363 -0.00000 0.00115 -0.00018 0.00097 3.00460 D69 -0.00093 0.00000 -0.00004 -0.00001 -0.00005 -0.00098 D70 -3.14140 -0.00000 -0.00003 -0.00008 -0.00011 -3.14151 D71 3.13547 0.00001 -0.00001 0.00009 0.00008 3.13555 D72 -0.00500 0.00000 0.00000 0.00002 0.00002 -0.00498 D73 3.14085 0.00000 0.00004 0.00005 0.00010 3.14095 D74 0.00756 0.00000 0.00002 0.00009 0.00011 0.00767 D75 0.00431 -0.00000 0.00001 -0.00004 -0.00003 0.00428 D76 -3.12898 -0.00000 -0.00001 -0.00000 -0.00001 -3.12899 D77 -3.13836 -0.00001 0.00000 -0.00006 -0.00006 -3.13842 D78 0.00325 -0.00001 0.00002 -0.00007 -0.00005 0.00320 D79 0.00214 -0.00000 -0.00001 0.00001 -0.00000 0.00213 D80 -3.13944 0.00000 0.00001 -0.00000 0.00001 -3.13943 D81 -0.00089 0.00000 -0.00002 0.00004 0.00002 -0.00087 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13224 -0.00000 0.00001 -0.00000 0.00000 3.13224 D84 -0.00784 -0.00000 0.00002 -0.00003 -0.00001 -0.00785 D85 0.00106 -0.00000 -0.00031 0.00004 -0.00027 0.00079 D86 -3.13680 -0.00000 -0.00106 -0.00006 -0.00112 -3.13792 D87 3.13958 -0.00000 0.00027 0.00002 0.00029 3.13987 D88 0.00171 -0.00000 -0.00048 -0.00008 -0.00056 0.00116 D89 -3.06209 -0.00001 -0.00829 -0.00027 -0.00856 -3.07065 D90 0.07991 -0.00001 -0.00827 -0.00024 -0.00850 0.07140 D91 0.08271 -0.00001 -0.00890 -0.00025 -0.00915 0.07356 D92 -3.05848 -0.00001 -0.00887 -0.00021 -0.00908 -3.06757 D93 -3.14150 0.00000 -0.00000 0.00003 0.00002 -3.14148 D94 0.00165 -0.00000 0.00001 -0.00001 -0.00001 0.00165 D95 0.00007 0.00000 -0.00002 0.00003 0.00001 0.00008 D96 -3.13996 -0.00000 -0.00002 -0.00001 -0.00002 -3.13998 D97 3.14092 -0.00000 0.00002 -0.00005 -0.00003 3.14089 D98 -0.00225 0.00000 0.00001 -0.00001 0.00000 -0.00225 D99 -0.00216 -0.00000 -0.00000 -0.00001 -0.00002 -0.00218 D100 3.13786 0.00000 -0.00001 0.00002 0.00001 3.13787 D101 -3.13754 0.00000 -0.00047 0.00002 -0.00045 -3.13799 D102 0.00999 -0.00000 -0.00109 -0.00000 -0.00109 0.00890 D103 0.00366 -0.00000 -0.00049 -0.00002 -0.00051 0.00314 D104 -3.13200 -0.00000 -0.00111 -0.00004 -0.00115 -3.13315 D105 3.13833 -0.00000 0.00037 -0.00001 0.00035 3.13869 D106 -0.00144 -0.00000 0.00029 -0.00003 0.00026 -0.00117 D107 -0.00287 0.00000 0.00039 0.00002 0.00041 -0.00246 D108 3.14055 0.00000 0.00032 0.00001 0.00032 3.14087 D109 -0.00195 0.00000 0.00026 0.00001 0.00027 -0.00169 D110 -3.14066 -0.00000 -0.00005 -0.00001 -0.00006 -3.14072 D111 3.13380 0.00000 0.00087 0.00002 0.00089 3.13470 D112 -0.00491 0.00000 0.00056 0.00001 0.00057 -0.00434 D113 0.00039 -0.00000 -0.00005 -0.00001 -0.00006 0.00032 D114 -3.14008 -0.00000 -0.00015 -0.00001 -0.00016 -3.14024 D115 3.14013 -0.00000 0.00002 0.00000 0.00003 3.14016 D116 -0.00033 0.00000 -0.00007 0.00000 -0.00007 -0.00040 D117 -0.00059 -0.00000 0.00009 0.00000 0.00009 -0.00050 D118 -3.14111 -0.00000 -0.00006 -0.00002 -0.00007 -3.14118 D119 3.13812 0.00000 0.00040 0.00002 0.00041 3.13854 D120 -0.00239 -0.00000 0.00025 -0.00000 0.00025 -0.00214 D121 0.00137 0.00000 -0.00019 -0.00000 -0.00019 0.00118 D122 -3.14130 0.00000 -0.00005 0.00002 -0.00003 -3.14132 D123 -3.14135 -0.00000 -0.00009 -0.00000 -0.00009 -3.14144 D124 -0.00083 0.00000 0.00005 0.00002 0.00007 -0.00076 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.030503 0.000006 NO RMS Displacement 0.004632 0.000004 NO Predicted change in Energy=-1.574652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751888 -1.713471 2.569892 2 9 0 -3.570101 -1.133948 1.736791 3 9 0 -7.010593 -1.116852 -1.434188 4 8 0 -0.872343 0.278787 -1.261567 5 7 0 -2.125682 2.043154 0.717091 6 7 0 1.548599 -1.019441 0.235396 7 7 0 -1.815925 2.738239 -0.399669 8 7 0 -3.473930 3.768719 0.727712 9 7 0 8.651346 0.951608 -1.668389 10 6 0 -1.560599 -0.213690 -0.138923 11 6 0 -0.888082 -1.564727 0.264123 12 6 0 -1.436132 0.804138 1.019713 13 6 0 -3.037833 -0.461451 -0.474911 14 6 0 -0.807797 -2.523239 -0.927190 15 6 0 0.477295 -1.384233 0.873051 16 6 0 -3.969292 -0.905113 0.465332 17 6 0 -3.518565 -0.252912 -1.770067 18 6 0 2.651384 -0.970372 1.059582 19 6 0 -5.304762 -1.132613 0.175283 20 6 0 -4.850332 -0.467403 -2.112628 21 6 0 -3.114858 2.669302 1.373200 22 6 0 2.404525 -1.315814 2.366071 23 6 0 -5.722497 -0.904221 -1.127500 24 6 0 3.946841 -0.565657 0.494463 25 6 0 -2.654797 3.760919 -0.349876 26 6 0 5.123223 -0.576228 1.260262 27 6 0 4.018620 -0.155748 -0.845581 28 6 0 6.333283 -0.187084 0.710171 29 6 0 5.223625 0.235123 -1.407569 30 6 0 6.390806 0.222365 -0.630757 31 6 0 7.636675 0.624181 -1.202818 32 1 0 -1.529203 -2.009114 1.031352 33 1 0 -0.377803 1.027755 1.176349 34 1 0 -1.859003 0.409900 1.943547 35 1 0 -0.154731 -2.114972 -1.699898 36 1 0 -1.799584 -2.689550 -1.355358 37 1 0 -0.406771 -3.487604 -0.604528 38 1 0 -1.068280 1.234324 -1.323032 39 1 0 -2.814358 0.080338 -2.523918 40 1 0 -5.990072 -1.475409 0.941226 41 1 0 -5.209795 -0.302087 -3.122003 42 1 0 -3.529616 2.299076 2.300442 43 1 0 3.087778 -1.355244 3.202382 44 1 0 -2.666608 4.522880 -1.117269 45 1 0 5.101140 -0.895529 2.296841 46 1 0 3.111344 -0.147516 -1.438919 47 1 0 7.236007 -0.200135 1.311451 48 1 0 5.267160 0.551384 -2.444387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439538 0.000000 3 F 8.754698 4.678930 0.000000 4 O 4.613816 4.273625 6.297278 0.000000 5 N 5.081881 3.635947 6.202902 2.932394 0.000000 6 N 2.562479 5.335578 8.721053 3.128459 4.807480 7 N 5.935460 4.757670 6.551071 2.771663 1.351387 8 N 7.162792 5.006359 6.407074 4.785928 2.189854 9 N 9.352386 12.857238 15.799675 9.556090 11.091724 10 C 3.864534 2.898841 5.674138 1.405901 2.478996 11 C 2.833408 3.089911 6.369458 2.393015 3.841046 12 C 3.678158 2.970556 6.386427 2.407922 1.449904 13 C 5.019997 2.372170 4.139153 2.419943 2.919920 14 C 3.913812 4.081330 6.380411 2.822645 5.029157 15 C 1.750162 4.146095 7.839854 3.023864 4.306599 16 C 5.231841 1.352157 3.592008 3.738300 3.486339 17 C 6.261410 3.616204 3.612959 2.746591 3.660327 18 C 2.537975 6.260371 9.979687 4.400544 5.658534 19 C 6.538698 2.333958 2.345315 4.868565 4.526102 20 C 7.406993 4.111119 2.355588 4.135879 4.661965 21 C 5.965945 3.847616 6.114993 4.205404 1.342017 22 C 1.711982 6.010427 10.155098 5.142021 5.875762 23 C 7.499550 3.590229 1.341067 4.994144 5.002660 24 C 3.979021 7.640075 11.139518 5.198198 6.612941 25 C 7.078100 5.399230 6.628827 4.016661 2.090239 26 C 4.702873 8.724220 12.441134 6.560296 7.726760 27 C 4.976293 8.075531 11.086646 4.927818 6.710407 28 C 6.077860 10.001376 13.547021 7.485041 8.748034 29 C 6.293937 9.438802 12.308722 6.097873 7.861010 30 C 6.766758 10.327853 13.492091 7.290710 8.812636 31 C 8.191351 11.718538 14.752192 8.516228 10.050032 32 H 2.767289 2.329984 6.076237 3.305062 4.107971 33 H 3.276047 3.895872 7.443665 2.597875 2.072929 34 H 3.423123 2.313887 6.346570 3.356105 2.059813 35 H 4.383409 4.943480 6.933231 2.537161 5.197740 36 H 4.782294 3.887932 5.443731 3.111205 5.176859 37 H 3.816671 4.585644 7.065356 3.851514 5.940590 38 H 5.211274 4.607640 6.391516 0.977354 2.436065 39 H 6.471690 4.494361 4.497685 2.324722 3.851112 40 H 6.939975 2.570171 2.610099 5.841288 5.231064 41 H 8.362496 5.195042 2.599122 4.755220 5.454406 42 H 5.874046 3.479223 6.142738 4.881657 2.131555 43 H 2.446375 6.820871 11.114482 6.187039 6.701190 44 H 8.010827 6.400129 7.125813 4.610047 3.131536 45 H 4.433912 8.692579 12.675316 7.051510 7.959801 46 H 4.908138 7.463236 10.168247 4.010356 6.072385 47 H 6.776257 10.854718 14.537693 8.520278 9.645042 48 H 7.117601 9.920675 12.431683 6.258345 8.177679 6 7 8 9 10 6 N 0.000000 7 N 5.083649 0.000000 8 N 6.956627 2.254298 0.000000 9 N 7.613045 10.694180 12.676740 0.000000 10 C 3.233645 2.974401 4.502385 10.391392 0.000000 11 C 2.497113 4.451632 5.945349 10.053220 1.562058 12 C 3.584580 2.428917 3.609242 10.440539 1.547224 13 C 4.674531 3.425892 4.419369 11.834612 1.535087 14 C 3.027477 5.383098 7.031053 10.104421 2.553839 15 C 1.298988 4.886047 6.495092 8.873004 2.558765 16 C 5.523863 4.319633 4.707328 12.933704 2.577788 17 C 5.503235 3.704585 4.734385 12.229797 2.548685 18 C 1.377617 5.986657 7.751684 6.865522 4.444073 19 C 6.854559 5.242714 5.261196 14.230815 3.868062 20 C 6.838441 4.734764 5.282683 13.583308 3.844766 21 C 6.053863 2.198873 1.324502 12.273765 3.607475 22 C 2.315216 6.472779 7.943107 7.774371 4.817872 23 C 7.398621 5.390598 5.507652 14.503242 4.333072 24 C 2.454506 6.702587 8.597038 5.395590 5.554904 25 C 6.392412 1.323654 1.353601 11.724316 4.127867 26 C 3.744960 7.867200 9.647446 4.833109 6.838320 27 C 2.831162 6.528087 8.603197 4.833778 5.624092 28 C 4.879696 8.729195 10.574976 3.511066 7.939461 29 C 4.216525 7.539014 9.627731 3.511503 6.916401 30 C 5.073389 8.586819 10.570482 2.592011 7.978527 31 C 6.467969 9.719359 11.707289 1.163411 9.296437 32 H 3.329544 4.966627 6.103894 10.940661 2.143380 33 H 2.964360 2.734554 4.159347 9.466989 2.161049 34 H 4.070940 3.303586 3.920192 11.126859 2.194218 35 H 2.801229 5.291864 7.178315 9.324801 2.833370 36 H 4.065721 5.511306 6.989410 11.071494 2.768883 37 H 3.258952 6.386610 7.989778 10.143367 3.502373 38 H 3.788959 1.916594 4.051649 9.729868 1.934228 39 H 5.278136 3.545946 4.961077 11.530543 2.710455 40 H 7.585358 6.080816 5.820433 15.068896 4.730633 41 H 7.580409 5.307827 5.865577 13.993426 4.714149 42 H 6.408216 3.228034 2.153238 12.881892 4.017651 43 H 3.359292 7.333326 8.685333 7.745919 5.837369 44 H 7.093306 2.103225 2.150460 11.880817 4.961402 45 H 4.109193 8.265666 9.886820 5.633731 7.125772 46 H 2.450665 5.803930 7.962225 5.652641 4.849889 47 H 5.846005 9.669512 11.436578 3.494159 8.915383 48 H 4.845248 7.689818 9.839721 3.495006 7.246986 11 12 13 14 15 11 C 0.000000 12 C 2.546133 0.000000 13 C 2.526819 2.530032 0.000000 14 C 1.531149 3.905979 3.070600 0.000000 15 C 1.505864 2.910615 3.876165 2.487904 0.000000 16 C 3.157440 3.105765 1.395890 3.814773 4.490871 17 C 3.574664 3.638235 1.397147 3.634981 4.922688 18 C 3.676117 4.456261 5.914462 4.280724 2.220977 19 C 4.438658 4.407989 2.451975 4.834458 5.829441 20 C 4.748946 4.804700 2.442807 4.687623 6.175635 21 C 4.910762 2.534149 3.636353 6.129992 5.439197 22 C 3.914257 4.588848 6.198417 4.756307 2.438853 23 C 5.073899 5.089395 2.798096 5.178380 6.532230 24 C 4.942436 5.579303 7.052390 5.334773 3.584850 25 C 5.644536 3.479005 4.241552 6.575359 6.146393 26 C 6.172941 6.707340 8.344269 6.614589 4.731538 27 C 5.224212 5.844230 7.072791 5.376428 4.123573 28 C 7.365118 7.838504 9.449736 7.689837 5.979322 29 C 6.586879 7.111107 8.343066 6.649615 5.509192 30 C 7.548293 8.020192 9.454688 7.710130 6.309692 31 C 8.922707 9.342797 10.754234 9.016170 7.720083 32 H 1.094147 2.814815 2.634398 2.149567 2.107503 33 H 2.795264 1.092977 3.467009 4.149618 2.576988 34 H 2.768087 1.089822 2.828044 4.236682 3.134193 35 H 2.167476 4.190403 3.542174 1.090988 2.748364 36 H 2.172276 4.240155 2.696826 1.092991 3.442940 37 H 2.164179 4.702849 4.012092 1.093129 2.718268 38 H 3.222766 2.410152 2.733881 3.787324 3.750791 39 H 3.766955 3.870493 2.131175 3.654373 4.951702 40 H 5.147499 5.093217 3.427721 5.607575 6.468369 41 H 5.633587 5.711224 3.427814 5.397064 7.033810 42 H 5.104240 2.873635 3.945244 6.409417 5.626681 43 H 4.948203 5.467425 7.200310 5.795954 3.498749 44 H 6.490790 4.462041 5.039245 7.289657 6.981367 45 H 6.360075 6.874289 8.608944 6.925270 4.862711 46 H 4.572116 5.256430 6.232194 4.611464 3.716570 47 H 8.304206 8.734968 10.431259 8.666667 6.875644 48 H 7.049890 7.549702 8.595207 6.975693 6.139611 16 17 18 19 20 16 C 0.000000 17 C 2.371820 0.000000 18 C 6.647612 6.825682 0.000000 19 C 1.385412 2.783660 8.006783 0.000000 20 C 2.759293 1.391746 8.160370 2.425602 0.000000 21 C 3.785594 4.310735 6.826063 4.548103 5.000177 22 C 6.663860 7.302082 1.373747 8.016622 8.568051 23 C 2.368721 2.386297 8.655032 1.387050 1.386347 24 C 7.923461 7.807572 1.470157 9.274453 9.175883 25 C 4.915722 4.344407 7.247569 5.589702 5.079997 26 C 9.133121 9.163401 2.511097 10.499029 10.529008 27 C 8.129377 7.594292 2.482457 9.429840 8.964421 28 C 10.330468 10.159469 3.780477 11.688637 11.537765 29 C 9.450800 8.763302 3.762510 10.734201 10.123007 30 C 10.478752 9.985968 4.273540 11.801356 11.359354 31 C 11.824547 11.204036 5.702120 13.132642 12.567603 32 H 2.737377 3.858724 4.307794 3.969378 4.826114 33 H 4.140087 4.492867 3.630719 5.472134 5.749468 34 H 2.892698 4.121213 4.798973 4.168856 5.115688 35 H 4.550039 3.845461 4.098674 5.568138 4.993346 36 H 3.347650 3.010662 5.347769 4.129551 3.849475 37 H 4.528290 4.637345 4.296281 5.490392 5.580431 38 H 4.023843 2.900967 4.936946 5.078890 4.221760 39 H 3.352701 1.084092 6.619653 3.867694 2.148109 40 H 2.152966 3.867035 8.657011 1.083433 3.411906 41 H 3.843365 2.165735 8.929188 3.401600 1.084150 42 H 3.718571 4.804353 7.101675 4.409527 5.373349 43 H 7.582632 8.341711 2.220395 8.924552 9.594331 44 H 5.802130 4.894911 7.949563 6.373001 5.537355 45 H 9.253500 9.552592 2.745490 10.622619 10.893049 46 H 7.371264 6.639011 2.670424 8.625945 7.996531 47 H 11.259291 11.187464 4.655692 12.626611 12.564846 48 H 9.792849 8.848195 4.629884 11.021074 10.174067 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 5.081667 8.855673 0.000000 24 C 7.816951 2.538580 9.810274 0.000000 25 C 2.090998 7.664616 5.637288 7.938123 0.000000 26 C 8.855066 3.026733 11.110293 1.403721 9.049916 27 C 7.986890 3.777004 9.773896 1.403173 7.753741 28 C 9.892720 4.410348 12.216102 2.425892 9.874007 29 C 9.120757 4.959142 11.008821 2.426758 8.695947 30 C 10.018034 5.218947 12.175716 2.803581 9.717160 31 C 11.243391 6.623891 13.446529 4.232180 10.792638 32 H 4.951640 4.211456 4.844083 5.688486 6.038877 33 H 3.197639 3.827415 6.132373 4.659021 3.870950 34 H 2.647142 4.618906 5.107331 6.062952 4.137923 35 H 6.410582 4.870375 5.726568 4.902907 6.526790 36 H 6.155670 5.780201 4.316082 6.399544 6.584143 37 H 7.010893 4.630822 5.933321 5.357191 7.593389 38 H 3.676590 5.672131 5.125753 5.629801 3.138113 39 H 4.688343 7.286836 3.372924 7.432479 4.277686 40 H 5.062813 8.516156 2.162748 9.988468 6.341146 41 H 5.781415 9.440575 2.145570 9.848465 5.542628 42 H 1.081143 6.948796 5.178863 8.207658 3.150632 43 H 7.616795 1.080650 9.827118 2.948603 8.471767 44 H 3.136736 8.481769 6.228321 8.498741 1.081488 45 H 9.003542 2.730048 11.352414 2.165592 9.425613 46 H 7.389727 4.042581 8.871659 2.147291 7.050551 47 H 10.741410 5.069534 13.204812 3.408767 10.783226 48 H 9.450808 5.900984 11.163581 3.409965 8.800312 26 27 28 29 30 26 C 0.000000 27 C 2.414854 0.000000 28 C 1.385020 2.789087 0.000000 29 C 2.790285 1.385875 2.427843 0.000000 30 C 2.412565 2.411719 1.403226 1.402110 0.000000 31 C 3.718223 3.718363 2.452857 2.452773 1.428600 32 H 6.808842 6.142978 8.077229 7.522342 8.394561 33 H 5.730714 4.981708 6.836068 6.219397 7.051833 34 H 7.084547 6.530363 8.306092 7.837356 8.644164 35 H 6.243963 4.688846 7.184672 5.876659 7.032089 36 H 7.696288 6.366437 8.756270 7.608016 8.722774 37 H 6.521839 5.544678 7.619068 6.797421 7.744134 38 H 6.948828 5.294980 7.806244 6.371312 7.559185 39 H 8.817952 7.040039 9.706193 8.116611 9.398898 40 H 11.154175 10.252224 12.392669 11.584031 12.595226 41 H 11.227228 9.506164 12.163117 10.586979 11.876670 42 H 9.177198 8.538120 10.294985 9.727717 10.550802 43 H 2.919200 4.323338 4.255468 5.323791 5.300169 44 H 9.609111 8.164291 10.320918 8.984705 10.038321 45 H 1.084867 3.404987 2.130162 3.875052 3.388769 46 H 3.393674 1.084097 3.873117 2.146887 3.397765 47 H 2.146608 3.873801 1.084721 3.410601 2.159871 48 H 3.875132 2.148272 3.410746 1.084854 2.158724 31 32 33 34 35 31 C 0.000000 32 H 9.794849 0.000000 33 H 8.369896 3.251049 0.000000 34 H 10.005670 2.606243 1.778846 0.000000 35 H 8.273817 3.059429 4.266063 4.749128 0.000000 36 H 10.002353 2.496494 4.716923 4.526909 1.776060 37 H 9.053273 2.474245 4.853949 4.877725 1.774113 38 H 8.727139 4.034287 2.601218 3.460558 3.492046 39 H 10.548230 4.319419 4.530604 4.580345 3.545704 40 H 13.953259 4.493586 6.149689 4.650244 6.437063 41 H 13.022020 5.806122 6.602458 6.115106 5.555412 42 H 11.822189 4.916578 3.579632 2.547019 6.846634 43 H 6.634482 5.143679 4.668377 5.401023 5.926500 44 H 11.016570 6.969735 4.766048 5.190127 7.121100 45 H 4.581055 6.841271 5.913826 7.090314 6.714548 46 H 4.596724 5.576958 4.516086 6.037892 3.821812 47 H 2.676113 8.954316 7.713370 9.137336 8.207182 48 H 2.676078 8.051550 6.723263 8.369957 6.087744 36 37 38 39 40 36 H 0.000000 37 H 1.772163 0.000000 38 H 3.991571 4.821872 0.000000 39 H 3.172945 4.712827 2.413006 0.000000 40 H 4.930378 6.132824 6.057521 4.951034 0.000000 41 H 4.522228 6.289215 4.769591 2.498414 4.300621 42 H 6.422171 7.188648 4.507931 5.358064 4.706171 43 H 6.814666 5.590295 6.667687 8.347851 9.355995 44 H 7.268257 8.338921 3.662184 4.662260 7.159768 45 H 8.011059 6.743433 7.463344 9.319182 11.188787 46 H 5.530474 4.922351 4.403654 6.028523 9.500746 47 H 9.744279 8.537593 8.829460 10.760974 13.292575 48 H 7.850383 7.203611 6.470057 8.095625 11.928770 41 42 43 44 45 41 H 0.000000 42 H 6.244354 0.000000 43 H 10.486024 7.612979 0.000000 44 H 5.810943 4.167834 9.291108 0.000000 45 H 11.663251 9.203014 2.254987 10.067433 0.000000 46 H 8.491055 8.004435 4.795918 7.436450 4.298222 47 H 13.212263 11.096071 4.702945 11.236874 2.451983 48 H 10.533478 10.146482 6.345938 8.970992 4.959875 46 47 48 46 H 0.000000 47 H 4.957837 0.000000 48 H 2.479308 4.306676 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737949 0.0624223 0.0594998 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5286275488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000038 -0.000260 0.000075 Rot= 1.000000 -0.000184 -0.000017 0.000018 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1634 1435. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2765 1511. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20944171 A.U. after 7 cycles NFock= 7 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 -0.000044415 0.000005025 -0.000073362 2 9 -0.000002780 0.000006686 -0.000009900 3 9 0.000012862 0.000002434 0.000012364 4 8 0.000058925 -0.000000054 -0.000018139 5 7 0.000033431 -0.000010919 0.000064178 6 7 0.000039088 0.000005843 0.000006627 7 7 0.000016394 0.000010277 -0.000031076 8 7 0.000054598 -0.000043432 -0.000013195 9 7 -0.000023885 -0.000004396 0.000003452 10 6 -0.000022535 -0.000012277 0.000042059 11 6 -0.000003194 -0.000012007 -0.000016529 12 6 -0.000011017 0.000017898 -0.000007079 13 6 -0.000012911 0.000016246 -0.000096312 14 6 0.000001438 -0.000029451 -0.000038575 15 6 -0.000003707 -0.000013620 0.000098191 16 6 -0.000053060 -0.000027220 0.000063388 17 6 0.000015739 0.000005139 0.000021958 18 6 -0.000075872 -0.000014085 -0.000026427 19 6 0.000056486 0.000005124 0.000039543 20 6 -0.000040905 -0.000013602 0.000021469 21 6 -0.000047925 -0.000013630 -0.000007547 22 6 0.000055721 0.000005084 0.000029447 23 6 -0.000002899 0.000018808 -0.000071377 24 6 0.000042376 0.000000859 0.000013645 25 6 -0.000051561 0.000037368 0.000032689 26 6 0.000029015 0.000009148 -0.000006903 27 6 -0.000005622 0.000017607 -0.000063778 28 6 -0.000041202 -0.000021559 0.000035703 29 6 -0.000005894 -0.000009880 0.000034505 30 6 0.000004413 0.000012814 -0.000043689 31 6 0.000019047 0.000007448 0.000003685 32 1 0.000017730 -0.000001878 0.000001942 33 1 0.000003359 -0.000008681 -0.000007747 34 1 -0.000004527 0.000004277 0.000002347 35 1 -0.000002048 0.000008703 0.000006534 36 1 0.000004280 0.000007753 0.000000686 37 1 -0.000008966 0.000005271 -0.000002688 38 1 -0.000021532 0.000015382 -0.000006833 39 1 0.000009414 0.000003102 0.000009552 40 1 -0.000008721 -0.000004614 -0.000003023 41 1 -0.000005305 0.000004917 -0.000002655 42 1 0.000002062 0.000013191 0.000013045 43 1 0.000011518 -0.000007407 -0.000008287 44 1 0.000005467 -0.000000775 0.000001796 45 1 -0.000004665 -0.000003410 0.000003286 46 1 0.000006516 0.000001044 0.000005416 47 1 0.000009032 -0.000000966 0.000001855 48 1 -0.000003764 0.000006415 -0.000014241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098191 RMS 0.000027352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058255 RMS 0.000013023 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= -1.86D-07 DEPred=-1.57D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.82D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00030 0.00240 0.00349 0.00417 0.00736 Eigenvalues --- 0.00767 0.00979 0.01284 0.01494 0.01523 Eigenvalues --- 0.01766 0.01790 0.01971 0.02005 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02160 0.02169 Eigenvalues --- 0.02172 0.02179 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02279 Eigenvalues --- 0.02406 0.02496 0.02510 0.02907 0.03389 Eigenvalues --- 0.03850 0.04743 0.04830 0.04985 0.05349 Eigenvalues --- 0.05596 0.05604 0.05677 0.05802 0.05980 Eigenvalues --- 0.06700 0.07826 0.08624 0.09381 0.12949 Eigenvalues --- 0.14883 0.15964 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16044 0.16094 0.16127 0.16630 0.17035 Eigenvalues --- 0.17518 0.18896 0.19139 0.22013 0.22262 Eigenvalues --- 0.22622 0.23127 0.23629 0.23751 0.24038 Eigenvalues --- 0.24297 0.24693 0.24858 0.25000 0.25017 Eigenvalues --- 0.25053 0.25383 0.25524 0.25852 0.26596 Eigenvalues --- 0.26804 0.27785 0.28522 0.29230 0.31262 Eigenvalues --- 0.31482 0.32127 0.33584 0.33886 0.34441 Eigenvalues --- 0.34483 0.34518 0.34647 0.34816 0.35070 Eigenvalues --- 0.35387 0.35400 0.35443 0.35484 0.35499 Eigenvalues --- 0.35545 0.35610 0.35862 0.35945 0.36264 Eigenvalues --- 0.36750 0.40288 0.41326 0.41591 0.42320 Eigenvalues --- 0.42752 0.42920 0.44722 0.45393 0.46296 Eigenvalues --- 0.46558 0.46673 0.47419 0.47511 0.47540 Eigenvalues --- 0.48053 0.48326 0.49213 0.51782 0.52664 Eigenvalues --- 0.52885 0.54987 0.56362 0.60501 0.62574 Eigenvalues --- 0.63876 0.71517 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.53235793D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.05017 -1.05017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00508287 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30733 -0.00006 -0.00004 -0.00012 -0.00016 3.30717 R2 3.23518 0.00004 -0.00008 0.00007 -0.00001 3.23517 R3 2.55521 -0.00001 -0.00001 -0.00002 -0.00003 2.55517 R4 2.53425 -0.00002 0.00009 -0.00002 0.00006 2.53431 R5 2.65677 0.00005 0.00000 0.00006 0.00007 2.65684 R6 1.84693 0.00002 0.00001 0.00001 0.00002 1.84695 R7 2.55375 0.00004 0.00002 0.00003 0.00006 2.55381 R8 2.73992 -0.00001 0.00006 -0.00002 0.00004 2.73996 R9 2.53604 0.00001 -0.00007 0.00002 -0.00005 2.53599 R10 2.45473 0.00002 -0.00002 0.00003 0.00000 2.45474 R11 2.60332 -0.00004 0.00005 -0.00005 -0.00000 2.60331 R12 2.50134 0.00002 -0.00002 0.00002 0.00000 2.50135 R13 2.50295 -0.00002 0.00004 -0.00003 0.00002 2.50296 R14 2.55793 -0.00004 0.00000 -0.00004 -0.00004 2.55789 R15 2.19853 -0.00002 -0.00001 -0.00001 -0.00002 2.19851 R16 2.95186 0.00002 -0.00011 0.00004 -0.00007 2.95179 R17 2.92383 0.00002 -0.00003 0.00003 -0.00000 2.92383 R18 2.90089 0.00003 -0.00001 0.00004 0.00002 2.90092 R19 2.89345 0.00002 -0.00001 0.00004 0.00003 2.89348 R20 2.84567 0.00002 -0.00001 0.00003 0.00002 2.84569 R21 2.06764 -0.00001 0.00001 -0.00000 0.00001 2.06765 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05947 0.00000 0.00002 -0.00000 0.00002 2.05949 R24 2.63785 0.00005 -0.00002 0.00006 0.00004 2.63789 R25 2.64023 -0.00002 -0.00001 -0.00004 -0.00005 2.64018 R26 2.06167 -0.00001 0.00000 -0.00001 -0.00001 2.06166 R27 2.06545 -0.00001 0.00003 -0.00001 0.00001 2.06547 R28 2.06572 -0.00001 0.00001 -0.00001 0.00000 2.06572 R29 2.61805 -0.00004 0.00006 -0.00005 0.00001 2.61806 R30 2.63002 0.00003 0.00000 0.00003 0.00004 2.63005 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59601 0.00001 0.00002 0.00001 0.00003 2.59604 R33 2.77820 0.00003 -0.00001 0.00005 0.00004 2.77823 R34 2.62114 0.00004 -0.00007 0.00006 -0.00002 2.62113 R35 2.04739 0.00000 -0.00001 0.00001 -0.00000 2.04739 R36 2.61982 -0.00003 0.00000 -0.00004 -0.00004 2.61978 R37 2.04875 0.00001 -0.00001 0.00001 -0.00001 2.04874 R38 2.04306 0.00000 0.00001 0.00000 0.00001 2.04308 R39 2.04213 0.00000 -0.00003 0.00000 -0.00003 2.04211 R40 2.65265 -0.00000 0.00003 -0.00001 0.00002 2.65267 R41 2.65161 0.00004 -0.00004 0.00004 -0.00000 2.65161 R42 2.04372 0.00000 0.00001 0.00000 0.00001 2.04372 R43 2.61731 -0.00003 -0.00000 -0.00003 -0.00003 2.61728 R44 2.05010 0.00001 0.00002 0.00000 0.00002 2.05012 R45 2.61892 -0.00002 0.00002 -0.00002 0.00001 2.61893 R46 2.04865 -0.00001 0.00000 -0.00001 -0.00001 2.04864 R47 2.65171 0.00003 -0.00004 0.00004 -0.00000 2.65171 R48 2.04983 0.00001 -0.00000 0.00001 0.00001 2.04983 R49 2.64960 -0.00000 -0.00003 -0.00000 -0.00003 2.64957 R50 2.05008 0.00001 -0.00001 0.00002 0.00001 2.05008 R51 2.69966 -0.00001 0.00003 -0.00001 0.00002 2.69968 A1 1.56313 0.00001 0.00001 0.00003 0.00004 1.56317 A2 1.86978 -0.00001 0.00012 -0.00008 0.00005 1.86983 A3 2.09787 0.00001 -0.00007 0.00004 -0.00003 2.09784 A4 1.91026 -0.00001 0.00001 -0.00000 0.00000 1.91027 A5 2.27472 -0.00001 0.00006 -0.00004 0.00002 2.27474 A6 1.95682 0.00001 0.00004 -0.00001 0.00003 1.95686 A7 1.79368 -0.00001 0.00002 -0.00001 0.00001 1.79369 A8 1.79172 0.00004 0.00002 0.00004 0.00006 1.79178 A9 1.87365 -0.00001 0.00002 -0.00003 -0.00002 1.87363 A10 1.90514 0.00000 0.00007 -0.00005 0.00002 1.90517 A11 1.93142 0.00001 -0.00005 0.00004 -0.00001 1.93141 A12 1.91890 0.00000 0.00003 -0.00000 0.00003 1.91893 A13 1.90836 0.00001 0.00005 0.00000 0.00005 1.90841 A14 1.92569 -0.00001 -0.00011 0.00004 -0.00007 1.92562 A15 1.94256 -0.00001 -0.00003 0.00001 -0.00002 1.94254 A16 1.97255 -0.00000 0.00011 -0.00003 0.00008 1.97263 A17 1.85453 0.00001 0.00008 -0.00000 0.00007 1.85460 A18 1.91996 0.00001 0.00005 0.00003 0.00008 1.92004 A19 1.89869 0.00000 -0.00011 0.00004 -0.00008 1.89862 A20 1.87174 -0.00001 -0.00011 -0.00004 -0.00015 1.87159 A21 1.94722 0.00002 0.00005 0.00004 0.00009 1.94731 A22 1.89187 0.00000 -0.00008 0.00005 -0.00003 1.89184 A23 1.87709 -0.00002 0.00003 -0.00007 -0.00004 1.87705 A24 1.89632 -0.00001 0.00010 -0.00006 0.00004 1.89636 A25 1.94508 -0.00000 -0.00008 0.00002 -0.00006 1.94502 A26 1.90524 0.00001 -0.00002 0.00002 -0.00001 1.90523 A27 2.14839 -0.00003 -0.00000 -0.00007 -0.00008 2.14831 A28 2.10589 0.00002 -0.00001 0.00004 0.00004 2.10592 A29 2.02890 0.00001 0.00001 0.00003 0.00004 2.02894 A30 1.92644 -0.00001 0.00004 -0.00004 -0.00001 1.92643 A31 1.93100 -0.00000 -0.00000 -0.00002 -0.00002 1.93098 A32 1.91968 0.00000 0.00005 -0.00001 0.00004 1.91971 A33 1.89934 0.00001 -0.00004 0.00002 -0.00002 1.89931 A34 1.89610 0.00001 -0.00003 0.00004 0.00001 1.89611 A35 1.89050 0.00000 -0.00001 0.00001 -0.00000 1.89050 A36 1.98162 0.00000 -0.00001 0.00001 -0.00000 1.98162 A37 2.10803 0.00002 -0.00019 0.00007 -0.00012 2.10791 A38 2.19314 -0.00002 0.00021 -0.00008 0.00013 2.19327 A39 2.08308 0.00001 0.00002 -0.00000 0.00002 2.08310 A40 2.04166 0.00001 -0.00002 0.00004 0.00002 2.04168 A41 2.15844 -0.00002 -0.00000 -0.00004 -0.00004 2.15840 A42 2.13462 -0.00000 -0.00001 -0.00000 -0.00001 2.13460 A43 2.05668 -0.00001 0.00003 -0.00003 -0.00001 2.05667 A44 2.09186 0.00001 -0.00002 0.00004 0.00002 2.09188 A45 2.00003 0.00001 -0.00009 0.00004 -0.00005 1.99998 A46 2.07740 0.00001 -0.00005 0.00002 -0.00003 2.07737 A47 2.20575 -0.00002 0.00014 -0.00006 0.00009 2.20584 A48 2.04869 0.00000 -0.00002 0.00002 -0.00001 2.04869 A49 2.11027 0.00001 -0.00008 0.00004 -0.00004 2.11023 A50 2.12423 -0.00001 0.00010 -0.00006 0.00004 2.12427 A51 2.06650 -0.00000 -0.00001 -0.00001 -0.00002 2.06648 A52 2.12109 0.00001 -0.00002 0.00001 -0.00001 2.12108 A53 2.09560 -0.00000 0.00003 -0.00000 0.00003 2.09562 A54 1.92713 -0.00001 -0.00001 -0.00002 -0.00003 1.92710 A55 2.14396 0.00002 0.00003 0.00005 0.00008 2.14404 A56 2.21207 -0.00001 -0.00001 -0.00003 -0.00005 2.21202 A57 1.92315 -0.00003 0.00006 -0.00007 -0.00001 1.92313 A58 2.10567 0.00002 -0.00015 0.00006 -0.00009 2.10558 A59 2.25437 0.00000 0.00010 0.00001 0.00011 2.25448 A60 2.06913 -0.00001 0.00001 -0.00004 -0.00003 2.06910 A61 2.08485 0.00001 -0.00004 0.00003 -0.00001 2.08484 A62 2.12920 0.00001 0.00003 0.00001 0.00004 2.12925 A63 2.12549 -0.00002 0.00016 -0.00005 0.00011 2.12559 A64 2.08587 0.00001 -0.00004 0.00002 -0.00002 2.08584 A65 2.07183 0.00001 -0.00012 0.00003 -0.00008 2.07175 A66 2.00195 -0.00001 -0.00004 -0.00001 -0.00004 2.00190 A67 2.12301 -0.00000 0.00006 -0.00003 0.00003 2.12304 A68 2.15821 0.00001 -0.00002 0.00004 0.00002 2.15823 A69 2.10992 -0.00000 0.00004 -0.00001 0.00003 2.10995 A70 2.10183 -0.00000 0.00018 -0.00003 0.00015 2.10198 A71 2.07142 0.00001 -0.00021 0.00004 -0.00017 2.07125 A72 2.11080 -0.00002 0.00008 -0.00004 0.00005 2.11085 A73 2.07384 0.00001 -0.00001 0.00001 0.00000 2.07384 A74 2.09855 0.00001 -0.00007 0.00003 -0.00005 2.09850 A75 2.09132 0.00000 0.00006 -0.00000 0.00006 2.09138 A76 2.09850 0.00000 -0.00006 0.00002 -0.00005 2.09845 A77 2.09336 -0.00000 0.00000 -0.00001 -0.00001 2.09335 A78 2.09044 0.00001 0.00002 0.00002 0.00003 2.09047 A79 2.09980 -0.00001 -0.00003 -0.00002 -0.00005 2.09975 A80 2.09295 0.00000 0.00002 0.00000 0.00002 2.09296 A81 2.09205 0.00000 -0.00008 0.00000 -0.00008 2.09197 A82 2.09495 -0.00000 0.00006 -0.00000 0.00005 2.09500 A83 2.09619 0.00000 0.00002 0.00000 0.00003 2.09622 A84 3.14137 0.00001 -0.00009 0.00007 -0.00002 3.14135 A85 3.14131 0.00000 0.00005 0.00002 0.00007 3.14139 D1 0.00678 -0.00000 -0.00002 0.00003 0.00000 0.00678 D2 3.11982 -0.00000 0.00007 0.00001 0.00008 3.11990 D3 -0.00401 0.00000 0.00017 -0.00002 0.00015 -0.00386 D4 3.13498 0.00000 0.00097 0.00006 0.00103 3.13602 D5 -2.80279 -0.00001 0.00100 -0.00079 0.00021 -2.80258 D6 -0.72348 -0.00001 0.00108 -0.00083 0.00025 -0.72323 D7 1.39904 -0.00001 0.00096 -0.00079 0.00017 1.39921 D8 3.11510 -0.00000 -0.00006 -0.00012 -0.00018 3.11492 D9 -0.00153 0.00000 0.00001 0.00001 0.00001 -0.00152 D10 -0.98116 0.00000 -0.00037 0.00019 -0.00018 -0.98134 D11 1.10616 0.00000 -0.00027 0.00017 -0.00010 1.10606 D12 -3.11922 0.00000 -0.00032 0.00018 -0.00014 -3.11936 D13 2.12955 -0.00001 -0.00045 0.00003 -0.00042 2.12914 D14 -2.06631 -0.00001 -0.00035 0.00001 -0.00033 -2.06664 D15 -0.00851 -0.00001 -0.00040 0.00003 -0.00037 -0.00888 D16 -0.00340 -0.00001 -0.00005 0.00003 -0.00002 -0.00341 D17 -3.13872 0.00001 -0.00001 0.00009 0.00008 -3.13864 D18 -3.11669 0.00000 0.00003 0.00017 0.00020 -3.11649 D19 0.03118 0.00001 0.00006 0.00023 0.00029 0.03147 D20 -0.00750 -0.00000 -0.00013 -0.00003 -0.00016 -0.00766 D21 -3.11891 0.00000 -0.00022 -0.00001 -0.00023 -3.11914 D22 0.00438 -0.00000 0.00027 0.00002 0.00029 0.00467 D23 -3.13489 -0.00000 -0.00027 0.00000 -0.00027 -3.13516 D24 0.00606 -0.00000 0.00004 -0.00004 -0.00000 0.00606 D25 -3.14011 -0.00000 -0.00003 0.00002 -0.00001 -3.14012 D26 0.00659 0.00000 0.00006 -0.00005 0.00001 0.00660 D27 -3.14158 -0.00001 0.00003 -0.00011 -0.00009 3.14152 D28 -0.00804 -0.00000 -0.00006 0.00006 -0.00000 -0.00804 D29 3.13823 -0.00000 0.00001 -0.00000 0.00000 3.13824 D30 -0.92386 -0.00000 0.00035 0.00006 0.00042 -0.92344 D31 1.24691 0.00000 0.00049 0.00008 0.00057 1.24747 D32 -2.98820 -0.00001 0.00046 0.00001 0.00047 -2.98773 D33 -2.99431 -0.00000 0.00024 0.00014 0.00038 -2.99393 D34 -0.82355 0.00000 0.00038 0.00016 0.00053 -0.82301 D35 1.22453 -0.00000 0.00035 0.00009 0.00044 1.22497 D36 1.17223 0.00000 0.00033 0.00009 0.00042 1.17265 D37 -2.94019 0.00001 0.00046 0.00011 0.00057 -2.93962 D38 -0.89211 -0.00000 0.00044 0.00004 0.00048 -0.89163 D39 1.15627 0.00001 -0.00038 0.00033 -0.00005 1.15622 D40 -0.92842 0.00000 -0.00037 0.00028 -0.00009 -0.92851 D41 -3.02835 0.00000 -0.00036 0.00029 -0.00007 -3.02843 D42 -3.07595 0.00000 -0.00030 0.00026 -0.00004 -3.07599 D43 1.12255 -0.00001 -0.00029 0.00021 -0.00008 1.12246 D44 -0.97739 -0.00000 -0.00028 0.00022 -0.00006 -0.97745 D45 -0.96972 0.00001 -0.00029 0.00029 -0.00000 -0.96973 D46 -3.05441 -0.00000 -0.00029 0.00024 -0.00005 -3.05446 D47 1.12884 0.00000 -0.00027 0.00025 -0.00003 1.12881 D48 -3.09985 0.00000 -0.00017 0.00027 0.00010 -3.09976 D49 0.04701 0.00000 -0.00031 0.00024 -0.00007 0.04694 D50 1.12305 0.00001 -0.00019 0.00028 0.00009 1.12314 D51 -2.01327 0.00001 -0.00033 0.00025 -0.00008 -2.01335 D52 -0.98948 0.00001 -0.00019 0.00026 0.00007 -0.98941 D53 2.15738 0.00000 -0.00033 0.00023 -0.00010 2.15728 D54 1.12678 -0.00000 -0.00017 0.00032 0.00015 1.12693 D55 -0.97653 0.00000 -0.00015 0.00034 0.00019 -0.97633 D56 -3.06444 0.00000 -0.00016 0.00034 0.00018 -3.06425 D57 -1.07335 -0.00000 -0.00034 0.00034 -0.00000 -1.07335 D58 3.10652 0.00000 -0.00031 0.00036 0.00005 3.10657 D59 1.01861 0.00000 -0.00032 0.00036 0.00004 1.01865 D60 -3.11884 0.00000 -0.00016 0.00034 0.00018 -3.11866 D61 1.06104 0.00001 -0.00014 0.00036 0.00023 1.06127 D62 -1.02687 0.00001 -0.00015 0.00037 0.00022 -1.02665 D63 1.93316 0.00000 0.00101 -0.00043 0.00058 1.93373 D64 -1.24065 -0.00000 0.00111 -0.00045 0.00066 -1.23999 D65 -2.16697 -0.00000 0.00109 -0.00042 0.00067 -2.16630 D66 0.94241 -0.00001 0.00119 -0.00044 0.00075 0.94316 D67 -0.10478 -0.00000 0.00092 -0.00038 0.00054 -0.10424 D68 3.00460 -0.00000 0.00102 -0.00040 0.00062 3.00522 D69 -0.00098 0.00000 -0.00005 -0.00002 -0.00007 -0.00105 D70 -3.14151 -0.00000 -0.00011 -0.00003 -0.00014 3.14153 D71 3.13555 0.00001 0.00008 0.00001 0.00009 3.13565 D72 -0.00498 0.00000 0.00002 0.00000 0.00002 -0.00495 D73 3.14095 0.00000 0.00010 0.00001 0.00012 3.14107 D74 0.00767 0.00000 0.00012 0.00002 0.00013 0.00781 D75 0.00428 -0.00000 -0.00003 -0.00001 -0.00004 0.00424 D76 -3.12899 -0.00000 -0.00001 -0.00001 -0.00003 -3.12902 D77 -3.13842 -0.00000 -0.00006 -0.00000 -0.00007 -3.13849 D78 0.00320 -0.00000 -0.00005 -0.00002 -0.00007 0.00314 D79 0.00213 -0.00000 -0.00000 0.00001 0.00000 0.00213 D80 -3.13943 0.00000 0.00001 -0.00001 0.00000 -3.13942 D81 -0.00087 0.00000 0.00002 0.00002 0.00004 -0.00083 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13224 0.00000 0.00000 0.00002 0.00002 3.13226 D84 -0.00785 -0.00000 -0.00001 -0.00001 -0.00002 -0.00787 D85 0.00079 -0.00000 -0.00028 0.00000 -0.00028 0.00052 D86 -3.13792 -0.00000 -0.00117 -0.00008 -0.00126 -3.13917 D87 3.13987 0.00000 0.00031 0.00002 0.00033 3.14019 D88 0.00116 -0.00000 -0.00059 -0.00007 -0.00065 0.00050 D89 -3.07065 -0.00001 -0.00899 -0.00017 -0.00917 -3.07982 D90 0.07140 -0.00001 -0.00893 -0.00017 -0.00910 0.06231 D91 0.07356 -0.00001 -0.00960 -0.00019 -0.00979 0.06377 D92 -3.06757 -0.00001 -0.00954 -0.00018 -0.00972 -3.07729 D93 -3.14148 0.00000 0.00002 0.00001 0.00003 -3.14145 D94 0.00165 -0.00000 -0.00001 -0.00000 -0.00001 0.00164 D95 0.00008 0.00000 0.00001 0.00002 0.00003 0.00011 D96 -3.13998 -0.00000 -0.00002 0.00001 -0.00001 -3.13999 D97 3.14089 -0.00000 -0.00003 -0.00002 -0.00005 3.14084 D98 -0.00225 0.00000 0.00000 -0.00001 -0.00001 -0.00226 D99 -0.00218 0.00000 -0.00002 0.00001 -0.00001 -0.00219 D100 3.13787 0.00000 0.00002 0.00001 0.00003 3.13790 D101 -3.13799 0.00000 -0.00047 -0.00000 -0.00048 -3.13847 D102 0.00890 -0.00000 -0.00114 -0.00003 -0.00117 0.00773 D103 0.00314 -0.00000 -0.00054 -0.00001 -0.00055 0.00260 D104 -3.13315 -0.00000 -0.00121 -0.00004 -0.00124 -3.13439 D105 3.13869 0.00000 0.00037 0.00001 0.00038 3.13907 D106 -0.00117 -0.00000 0.00028 -0.00000 0.00027 -0.00090 D107 -0.00246 0.00000 0.00043 0.00002 0.00045 -0.00201 D108 3.14087 0.00000 0.00034 0.00000 0.00034 3.14121 D109 -0.00169 0.00000 0.00028 0.00000 0.00028 -0.00141 D110 -3.14072 -0.00000 -0.00006 -0.00001 -0.00008 -3.14080 D111 3.13470 0.00000 0.00094 0.00003 0.00096 3.13566 D112 -0.00434 0.00000 0.00060 0.00001 0.00061 -0.00373 D113 0.00032 -0.00000 -0.00007 -0.00001 -0.00008 0.00024 D114 -3.14024 -0.00000 -0.00017 -0.00001 -0.00018 -3.14042 D115 3.14016 0.00000 0.00003 0.00000 0.00003 3.14018 D116 -0.00040 0.00000 -0.00008 0.00000 -0.00007 -0.00048 D117 -0.00050 -0.00000 0.00010 0.00000 0.00010 -0.00040 D118 -3.14118 -0.00000 -0.00008 -0.00001 -0.00009 -3.14127 D119 3.13854 0.00000 0.00044 0.00002 0.00045 3.13899 D120 -0.00214 -0.00000 0.00026 0.00000 0.00027 -0.00188 D121 0.00118 0.00000 -0.00020 0.00000 -0.00020 0.00098 D122 -3.14132 0.00000 -0.00003 0.00002 -0.00001 -3.14134 D123 -3.14144 0.00000 -0.00010 0.00000 -0.00010 -3.14154 D124 -0.00076 0.00000 0.00007 0.00002 0.00009 -0.00067 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.033585 0.000006 NO RMS Displacement 0.005083 0.000004 NO Predicted change in Energy=-1.266338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751678 -1.717136 2.567785 2 9 0 -3.569384 -1.134760 1.736526 3 9 0 -7.011504 -1.114519 -1.432679 4 8 0 -0.872713 0.279248 -1.262194 5 7 0 -2.124917 2.042617 0.718242 6 7 0 1.548549 -1.019487 0.234505 7 7 0 -1.815287 2.738529 -0.398075 8 7 0 -3.473042 3.768219 0.730299 9 7 0 8.651612 0.952059 -1.667451 10 6 0 -1.560588 -0.213842 -0.139542 11 6 0 -0.888138 -1.565225 0.262311 12 6 0 -1.435500 0.803218 1.019698 13 6 0 -3.038035 -0.461059 -0.475049 14 6 0 -0.808023 -2.522737 -0.929837 15 6 0 0.477234 -1.385429 0.871487 16 6 0 -3.969143 -0.905047 0.465423 17 6 0 -3.519351 -0.251484 -1.769794 18 6 0 2.651209 -0.971242 1.058904 19 6 0 -5.304839 -1.131920 0.175892 20 6 0 -4.851377 -0.465344 -2.111818 21 6 0 -3.113955 2.668301 1.374945 22 6 0 2.404271 -1.318880 2.364811 23 6 0 -5.723139 -0.902531 -1.126525 24 6 0 3.946701 -0.565732 0.494378 25 6 0 -2.654098 3.761220 -0.347411 26 6 0 5.121169 -0.566654 1.263202 27 6 0 4.020495 -0.164795 -0.848267 28 6 0 6.331299 -0.177452 0.713349 29 6 0 5.225600 0.226149 -1.410002 30 6 0 6.390900 0.222654 -0.630305 31 6 0 7.636859 0.624598 -1.202103 32 1 0 -1.529210 -2.010306 1.029187 33 1 0 -0.377078 1.026535 1.176138 34 1 0 -1.858134 0.408417 1.943412 35 1 0 -0.154881 -2.113923 -1.702185 36 1 0 -1.799848 -2.688450 -1.358168 37 1 0 -0.407212 -3.487481 -0.608034 38 1 0 -1.068321 1.234915 -1.322880 39 1 0 -2.815416 0.082059 -2.523770 40 1 0 -5.989847 -1.474995 0.941978 41 1 0 -5.211304 -0.299225 -3.120891 42 1 0 -3.528598 2.297504 2.302018 43 1 0 3.087518 -1.360391 3.201009 44 1 0 -2.665992 4.523766 -1.114225 45 1 0 5.097570 -0.877756 2.302248 46 1 0 3.114703 -0.163687 -1.443916 47 1 0 7.232477 -0.182957 1.317067 48 1 0 5.270626 0.535252 -2.448917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438663 0.000000 3 F 8.754076 4.678938 0.000000 4 O 4.614426 4.273614 6.297334 0.000000 5 N 5.082455 3.635810 6.202637 2.932509 0.000000 6 N 2.562404 5.335035 8.721413 3.128790 4.806748 7 N 5.936210 4.757704 6.551111 2.771861 1.351417 8 N 7.163361 5.006095 6.406272 4.785882 2.189816 9 N 9.352582 12.856696 15.800603 9.556656 11.091187 10 C 3.864723 2.898790 5.674144 1.405937 2.479086 11 C 2.833246 3.089933 6.369594 2.392997 3.841096 12 C 3.678655 2.970364 6.386211 2.407967 1.449924 13 C 5.019811 2.372187 4.139145 2.419974 2.919952 14 C 3.913441 4.081800 6.381152 2.822369 5.029198 15 C 1.750079 4.145630 7.839883 3.024252 4.306527 16 C 5.231211 1.352139 3.592023 3.738328 3.486231 17 C 6.261343 3.616208 3.612978 2.746639 3.660282 18 C 2.537972 6.259528 9.979807 4.401050 5.657806 19 C 6.537968 2.333965 2.345316 4.868596 4.525896 20 C 7.406746 4.111128 2.355591 4.135946 4.661833 21 C 5.966410 3.847263 6.114194 4.205383 1.341990 22 C 1.711979 6.009426 10.154778 5.142743 5.875747 23 C 7.498984 3.590216 1.341101 4.994161 5.002426 24 C 3.979060 7.639258 11.139882 5.198681 6.611969 25 C 7.078846 5.399181 6.628546 4.016751 2.090273 26 C 4.702977 8.721955 12.440646 6.558947 7.720818 27 C 4.976378 8.076401 11.088215 4.930719 6.715110 28 C 6.077971 9.999343 13.546731 7.483924 8.742786 29 C 6.294055 9.439516 12.310346 6.100335 7.865054 30 C 6.766933 10.327232 13.492823 7.291266 8.811922 31 C 8.191550 11.717968 14.753042 8.516789 10.049417 32 H 2.766890 2.330069 6.076082 3.305068 4.108252 33 H 3.276965 3.895645 7.443496 2.597990 2.072928 34 H 3.423293 2.313563 6.346223 3.356136 2.059812 35 H 4.383142 4.943918 6.934314 2.536955 5.197723 36 H 4.781928 3.888745 5.444646 3.110630 5.176885 37 H 3.816146 4.586021 7.065951 3.851345 5.940665 38 H 5.211936 4.607672 6.391660 0.977366 2.436176 39 H 6.471877 4.494356 4.497714 2.324769 3.851132 40 H 6.939023 2.570157 2.610119 5.841302 5.230807 41 H 8.362336 5.195048 2.599131 4.755288 5.454260 42 H 5.874412 3.478776 6.141702 4.881669 2.131581 43 H 2.446301 6.819822 11.114035 6.188055 6.701796 44 H 8.011649 6.400142 7.125668 4.610171 3.131581 45 H 4.434168 8.689200 12.674203 7.048984 7.949967 46 H 4.908241 7.465603 10.170756 4.016055 6.082460 47 H 6.776338 10.851824 14.536846 8.518234 9.637042 48 H 7.117685 9.922331 12.434034 6.262145 8.185175 6 7 8 9 10 6 N 0.000000 7 N 5.083132 0.000000 8 N 6.955884 2.254250 0.000000 9 N 7.613011 10.693866 12.676246 0.000000 10 C 3.233529 2.974594 4.502324 10.391481 0.000000 11 C 2.497208 4.451743 5.945282 10.053236 1.562022 12 C 3.583759 2.428939 3.609233 10.439960 1.547222 13 C 4.674619 3.426135 4.419150 11.834973 1.535100 14 C 3.028017 5.383148 7.030969 10.104602 2.553805 15 C 1.298991 4.886151 6.494976 8.873022 2.558811 16 C 5.523707 4.319765 4.706983 12.933733 2.577767 17 C 5.503694 3.704811 4.733986 12.230753 2.548703 18 C 1.377614 5.986215 7.750931 6.865634 4.444003 19 C 6.854561 5.242784 5.260628 14.231072 3.868046 20 C 6.838959 4.734930 5.282092 13.584447 3.844791 21 C 6.053043 2.198879 1.324512 12.273151 3.607405 22 C 2.315190 6.473081 7.943112 7.774675 4.817988 23 C 7.398887 5.390665 5.506963 14.503985 4.333043 24 C 2.454498 6.701874 8.596009 5.395682 5.554810 25 C 6.391872 1.323656 1.353579 11.724034 4.127964 26 C 3.745249 7.861202 9.640310 4.833141 6.836523 27 C 2.830796 6.533630 8.608924 4.833805 5.626116 28 C 4.879858 8.723822 10.568524 3.511105 7.937923 29 C 4.216244 7.543881 9.632940 3.511522 6.918093 30 C 5.073379 8.586330 10.569751 2.592012 7.978568 31 C 6.467950 9.718963 11.706684 1.163401 9.296508 32 H 3.329541 4.966926 6.104029 10.940594 2.143407 33 H 2.963261 2.734504 4.159399 9.466192 2.161074 34 H 4.069983 3.303607 3.920184 11.126035 2.194183 35 H 2.801826 5.291875 7.178215 9.325008 2.833403 36 H 4.066178 5.511272 6.989267 11.071675 2.768750 37 H 3.259734 6.386702 7.989721 10.143677 3.502352 38 H 3.788903 1.916789 4.051649 9.730151 1.934299 39 H 5.278795 3.546220 4.960768 11.531822 2.710478 40 H 7.585211 6.080829 5.819829 15.068910 4.730595 41 H 7.581100 5.307977 5.864924 13.994951 4.714176 42 H 6.407375 3.228070 2.153228 12.881165 4.017603 43 H 3.359284 7.334306 8.686081 7.746514 5.837701 44 H 7.092889 2.103245 2.150454 11.880712 4.961538 45 H 4.109891 8.255717 9.874792 5.633644 7.122794 46 H 2.449965 5.815621 7.974051 5.652629 4.854097 47 H 5.846260 9.661202 11.426470 3.494218 8.912949 48 H 4.844773 7.698736 9.849428 3.495066 7.249816 11 12 13 14 15 11 C 0.000000 12 C 2.546127 0.000000 13 C 2.526844 2.529977 0.000000 14 C 1.531165 3.905944 3.070881 0.000000 15 C 1.505876 2.910446 3.876176 2.487996 0.000000 16 C 3.157480 3.105598 1.395913 3.815279 4.490648 17 C 3.574723 3.638144 1.397122 3.635302 4.922894 18 C 3.676188 4.455495 5.914457 4.281181 2.221001 19 C 4.438746 4.407783 2.451974 4.835118 5.829278 20 C 4.749051 4.804566 2.442793 4.688140 6.175820 21 C 4.910699 2.534156 3.636088 6.129945 5.439011 22 C 3.914225 4.588734 6.198336 4.756345 2.438836 23 C 5.073979 5.089175 2.798053 5.179008 6.532218 24 C 4.942521 5.578357 7.052467 5.335321 3.584873 25 C 5.644589 3.479043 4.241619 6.575358 6.146458 26 C 6.173386 6.702667 8.342978 6.617477 4.731804 27 C 5.223913 5.847583 7.074596 5.374116 4.123372 28 C 7.365434 7.834458 9.448658 7.692226 5.979489 29 C 6.586611 7.113839 8.344703 6.647671 5.509025 30 C 7.548356 8.019483 9.454966 7.710472 6.309735 31 C 8.922747 9.342163 10.754563 9.016423 7.720118 32 H 1.094152 2.815101 2.634284 2.149529 2.107405 33 H 2.795260 1.092977 3.466993 4.149479 2.576865 34 H 2.768078 1.089833 2.827916 4.236740 3.133824 35 H 2.167483 4.190268 3.542654 1.090983 2.748465 36 H 2.172280 4.240135 2.697087 1.092998 3.443011 37 H 2.164222 4.702870 4.012250 1.093131 2.718427 38 H 3.222745 2.410157 2.734029 3.787108 3.751025 39 H 3.766987 3.870453 2.131148 3.654479 4.952053 40 H 5.147574 5.092973 3.427714 5.608276 6.468085 41 H 5.633700 5.711091 3.427793 5.397556 7.034087 42 H 5.104224 2.873724 3.944923 6.409457 5.626464 43 H 4.948105 5.467817 7.200320 5.795704 3.498698 44 H 6.490873 4.462086 5.039389 7.289668 6.981512 45 H 6.361027 6.866704 8.606689 6.930250 4.863365 46 H 4.571462 5.263901 6.235650 4.606211 3.716179 47 H 8.304671 8.728963 10.429403 8.670224 6.875885 48 H 7.049336 7.554814 8.597828 6.972006 6.139276 16 17 18 19 20 16 C 0.000000 17 C 2.371845 0.000000 18 C 6.647230 6.826082 0.000000 19 C 1.385418 2.783672 8.006512 0.000000 20 C 2.759319 1.391765 8.160772 2.425606 0.000000 21 C 3.785154 4.310322 6.825194 4.547459 4.999588 22 C 6.663283 7.302300 1.373763 8.016028 8.568148 23 C 2.368714 2.386282 8.655087 1.387041 1.386328 24 C 7.923166 7.808146 1.470178 9.274319 9.176519 25 C 4.915697 4.344378 7.247082 5.589551 5.079863 26 C 9.131524 9.162804 2.511201 10.497781 10.528660 27 C 8.130686 7.596446 2.482458 9.431123 8.966437 28 C 10.329083 10.159073 3.780551 11.687582 11.537620 29 C 9.451990 8.765372 3.762543 10.735435 10.125027 30 C 10.478684 9.986807 4.273652 11.801489 11.360326 31 C 11.824540 11.204946 5.702242 13.132851 12.568675 32 H 2.737280 3.858550 4.307719 3.969263 4.825931 33 H 4.139933 4.492852 3.629791 5.471950 5.749408 34 H 2.892404 4.121045 4.797915 4.168518 5.115452 35 H 4.550659 3.846155 4.099204 5.568983 4.994265 36 H 3.348410 3.010802 5.348172 4.130507 3.849937 37 H 4.528645 4.637539 4.296985 5.490898 5.580795 38 H 4.023957 2.901148 4.937097 5.079007 4.221944 39 H 3.352721 1.084092 6.620346 3.867706 2.148137 40 H 2.152950 3.867045 8.656517 1.083432 3.411917 41 H 3.843388 2.165745 8.929804 3.401603 1.084146 42 H 3.717996 4.803860 7.100707 4.408672 5.372618 43 H 7.582034 8.342019 2.220455 8.923855 9.594441 44 H 5.802198 4.894998 7.949228 6.372966 5.537357 45 H 9.250944 9.551181 2.745783 10.620551 10.891997 46 H 7.374013 6.642633 2.670407 8.628438 7.999720 47 H 11.257131 11.186385 4.655755 12.624861 12.564096 48 H 9.794956 8.851206 4.629867 11.023137 10.176923 21 22 23 24 25 21 C 0.000000 22 C 6.879555 0.000000 23 C 5.080948 8.855370 0.000000 24 C 7.815832 2.538669 9.810533 0.000000 25 C 2.091040 7.664898 5.637074 7.937359 0.000000 26 C 8.848429 3.026701 11.109574 1.403733 9.043193 27 C 7.991839 3.777296 9.775484 1.403172 7.759809 28 C 9.886802 4.410412 12.215578 2.425906 9.867913 29 C 9.125143 4.959458 11.010412 2.426793 8.701464 30 C 10.017210 5.219220 12.176298 2.803672 9.716659 31 C 11.242683 6.624195 13.447208 4.232281 10.792252 32 H 4.951801 4.211204 4.843894 5.688445 6.039114 33 H 3.197721 3.827509 6.132203 4.657808 3.870984 34 H 2.647134 4.618358 5.106992 6.061747 4.137960 35 H 6.410501 4.870504 5.727509 4.903545 6.526775 36 H 6.155613 5.780217 4.316871 6.400053 6.584042 37 H 7.010872 4.630883 5.933792 5.358030 7.593423 38 H 3.676612 5.672727 5.125872 5.629849 3.138223 39 H 4.688044 7.287386 3.372917 7.433375 4.277708 40 H 5.062126 8.515283 2.162765 9.988097 6.340953 41 H 5.780798 9.440848 2.145565 9.849378 5.542446 42 H 1.081149 6.948461 5.177948 8.206447 3.150664 43 H 7.617293 1.080637 9.826743 2.948818 8.472800 44 H 3.136780 8.482204 6.228242 8.498135 1.081491 45 H 8.992417 2.729902 11.350985 2.165699 9.414306 46 H 7.400157 4.042968 8.874350 2.147287 7.063022 47 H 10.732273 5.069483 13.203671 3.408762 10.773643 48 H 9.459018 5.901337 11.165967 3.409975 8.810474 26 27 28 29 30 26 C 0.000000 27 C 2.414804 0.000000 28 C 1.385002 2.789018 0.000000 29 C 2.790245 1.385879 2.427774 0.000000 30 C 2.412591 2.411731 1.403226 1.402093 0.000000 31 C 3.718267 3.718391 2.452902 2.452785 1.428610 32 H 6.809290 6.142472 8.077543 7.521890 8.394532 33 H 5.725081 4.985592 6.831258 6.222439 7.050886 34 H 7.079839 6.533018 8.301994 7.839509 8.643211 35 H 6.246940 4.686367 7.187159 5.874596 7.032480 36 H 7.698965 6.364371 8.758529 7.606214 8.723111 37 H 6.526542 5.540987 7.622983 6.794319 7.744671 38 H 6.945737 5.299103 7.803549 6.374844 7.559386 39 H 8.817673 7.042579 9.706115 8.119062 9.400065 40 H 11.152710 10.253221 12.391389 11.584988 12.595117 41 H 11.227279 9.508365 12.163384 10.589246 11.877985 42 H 9.170659 8.542600 10.289161 9.731679 10.549879 43 H 2.919049 4.323949 4.255574 5.324465 5.300692 44 H 9.602312 8.170829 10.314684 8.990785 10.037979 45 H 1.084876 3.405018 2.130049 3.875022 3.388726 46 H 3.393637 1.084092 3.873043 2.146859 3.397747 47 H 2.146566 3.873736 1.084725 3.410547 2.159868 48 H 3.875095 2.148249 3.410704 1.084858 2.158723 31 32 33 34 35 31 C 0.000000 32 H 9.794805 0.000000 33 H 8.369037 3.251369 0.000000 34 H 10.004794 2.606572 1.778850 0.000000 35 H 8.274104 3.059397 4.265745 4.749068 0.000000 36 H 10.002604 2.496515 4.716788 4.527075 1.776047 37 H 9.053684 2.474150 4.853917 4.877815 1.774119 38 H 8.727385 4.034365 2.601217 3.460574 3.491842 39 H 10.549465 4.319239 4.530655 4.580242 3.546235 40 H 13.953226 4.493490 6.149443 4.649856 6.437908 41 H 13.023460 5.805925 6.602411 6.114873 5.556372 42 H 11.821375 4.916795 3.579811 2.547095 6.846626 43 H 6.635065 5.143285 4.669149 5.400899 5.926405 44 H 11.016350 6.969978 4.766080 5.190171 7.121116 45 H 4.580997 6.842336 5.904763 7.082714 6.719511 46 H 4.596712 5.576035 4.524803 6.044039 3.815797 47 H 2.676171 8.954844 7.706365 9.131333 8.210820 48 H 2.676115 8.050766 6.728963 8.374238 6.083738 36 37 38 39 40 36 H 0.000000 37 H 1.772170 0.000000 38 H 3.991136 4.821731 0.000000 39 H 3.172653 4.712866 2.413204 0.000000 40 H 4.931454 6.133388 6.057608 4.951044 0.000000 41 H 4.522568 6.289573 4.769773 2.498442 4.300636 42 H 6.422248 7.188706 4.507987 5.357710 4.705232 43 H 6.814410 5.589853 6.668747 8.348556 9.354941 44 H 7.268134 8.338968 3.662326 4.662393 7.159687 45 H 8.015711 6.751521 7.458093 9.318103 11.186503 46 H 5.525812 4.914284 4.412304 6.032644 9.502887 47 H 9.747680 8.543462 8.825131 10.760224 13.290595 48 H 7.846884 7.197852 6.476089 8.099077 11.930529 41 42 43 44 45 41 H 0.000000 42 H 6.243592 0.000000 43 H 10.486322 7.613236 0.000000 44 H 5.810901 4.167859 9.292332 0.000000 45 H 11.662676 9.192010 2.254112 10.055925 0.000000 46 H 8.494293 8.013921 4.796683 7.449654 4.298301 47 H 13.211990 11.087089 4.702794 11.226936 2.451765 48 H 10.536544 10.153977 6.346739 8.982179 4.959849 46 47 48 46 H 0.000000 47 H 4.957767 0.000000 48 H 2.479223 4.306660 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738143 0.0624203 0.0595020 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5203802879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000017 -0.000233 0.000125 Rot= 1.000000 -0.000188 -0.000019 0.000025 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3491 3063. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1448 723. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20944191 A.U. after 7 cycles NFock= 7 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 -0.000033885 -0.000001140 -0.000040719 2 9 -0.000001194 -0.000000574 -0.000003800 3 9 0.000034793 0.000004526 0.000016415 4 8 0.000047894 0.000010287 -0.000003898 5 7 0.000058964 -0.000028876 0.000025819 6 7 0.000029321 0.000006348 -0.000006535 7 7 0.000022009 -0.000009180 -0.000027874 8 7 0.000031179 -0.000029939 0.000008364 9 7 -0.000005019 0.000003817 -0.000005931 10 6 -0.000026992 0.000018547 0.000019027 11 6 -0.000000208 -0.000031576 -0.000010545 12 6 -0.000011381 0.000027110 0.000014266 13 6 -0.000004941 0.000011198 -0.000064196 14 6 0.000003501 -0.000024825 -0.000036346 15 6 -0.000003150 -0.000010847 0.000073864 16 6 -0.000061041 -0.000018726 0.000034190 17 6 0.000003354 -0.000000733 0.000007486 18 6 -0.000066757 -0.000019968 -0.000020267 19 6 0.000074664 0.000003040 0.000054018 20 6 -0.000018398 -0.000006947 0.000020004 21 6 -0.000061091 0.000012247 -0.000010161 22 6 0.000047861 0.000009524 0.000018693 23 6 -0.000043567 0.000013234 -0.000077301 24 6 0.000038853 0.000004353 0.000015520 25 6 -0.000043048 0.000018425 0.000041061 26 6 0.000023747 0.000001502 0.000006124 27 6 -0.000002183 0.000019487 -0.000069656 28 6 -0.000019254 -0.000017295 0.000038239 29 6 -0.000013640 -0.000007159 0.000022413 30 6 0.000005522 0.000014649 -0.000043656 31 6 -0.000007509 -0.000006156 0.000020301 32 1 0.000010393 0.000006405 -0.000002364 33 1 0.000002682 -0.000010374 -0.000010412 34 1 0.000001263 0.000007385 -0.000003199 35 1 0.000000439 0.000008385 0.000003710 36 1 0.000006946 0.000008711 0.000003227 37 1 -0.000009286 0.000007872 -0.000000338 38 1 -0.000023304 -0.000000659 -0.000001092 39 1 0.000008743 0.000004425 0.000008699 40 1 -0.000012821 -0.000004094 -0.000005476 41 1 -0.000007293 0.000004474 -0.000004164 42 1 0.000005145 0.000008863 0.000006745 43 1 0.000009256 -0.000006704 -0.000006689 44 1 0.000006267 -0.000003312 0.000003585 45 1 -0.000007143 -0.000001231 -0.000003570 46 1 0.000007030 0.000000587 0.000007449 47 1 0.000006454 -0.000000718 0.000000257 48 1 -0.000003176 0.000005631 -0.000011285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077301 RMS 0.000024393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048043 RMS 0.000011670 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.01D-07 DEPred=-1.27D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.93D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00238 0.00347 0.00430 0.00713 Eigenvalues --- 0.00750 0.00977 0.01282 0.01457 0.01501 Eigenvalues --- 0.01771 0.01782 0.01853 0.02008 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02176 0.02187 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02280 Eigenvalues --- 0.02405 0.02467 0.02505 0.02922 0.03377 Eigenvalues --- 0.03872 0.04820 0.04838 0.04980 0.05357 Eigenvalues --- 0.05597 0.05629 0.05679 0.05869 0.06015 Eigenvalues --- 0.06728 0.07827 0.08690 0.09404 0.12921 Eigenvalues --- 0.15042 0.15858 0.15985 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16057 0.16119 0.16160 0.16393 0.17051 Eigenvalues --- 0.17594 0.18931 0.19237 0.22029 0.22186 Eigenvalues --- 0.22621 0.22896 0.23513 0.23996 0.24055 Eigenvalues --- 0.24338 0.24710 0.24844 0.24988 0.25012 Eigenvalues --- 0.25021 0.25335 0.25799 0.26021 0.26502 Eigenvalues --- 0.27456 0.28247 0.28395 0.29231 0.31218 Eigenvalues --- 0.31692 0.32215 0.33258 0.33803 0.34439 Eigenvalues --- 0.34489 0.34501 0.34636 0.34792 0.35137 Eigenvalues --- 0.35397 0.35400 0.35452 0.35481 0.35518 Eigenvalues --- 0.35544 0.35610 0.35859 0.35925 0.36154 Eigenvalues --- 0.36663 0.40714 0.41568 0.42064 0.42324 Eigenvalues --- 0.42757 0.43131 0.44685 0.45330 0.46294 Eigenvalues --- 0.46498 0.46673 0.47381 0.47515 0.47582 Eigenvalues --- 0.48075 0.48427 0.49120 0.51971 0.52585 Eigenvalues --- 0.53408 0.54268 0.56106 0.59094 0.61868 Eigenvalues --- 0.63996 0.79130 1.27135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.86411547D-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: 1.55632 0.54280 -1.09912 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00819687 RMS(Int)= 0.00003216 Iteration 2 RMS(Cart)= 0.00005366 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30717 -0.00003 -0.00013 -0.00009 -0.00021 3.30696 R2 3.23517 0.00004 -0.00009 0.00008 -0.00001 3.23516 R3 2.55517 -0.00000 -0.00003 -0.00001 -0.00004 2.55513 R4 2.53431 -0.00004 0.00013 -0.00006 0.00007 2.53438 R5 2.65684 0.00002 0.00004 0.00003 0.00007 2.65691 R6 1.84695 0.00000 0.00002 0.00000 0.00003 1.84698 R7 2.55381 0.00001 0.00006 0.00001 0.00007 2.55388 R8 2.73996 -0.00003 0.00009 -0.00005 0.00004 2.74000 R9 2.53599 0.00003 -0.00010 0.00004 -0.00006 2.53594 R10 2.45474 0.00002 -0.00002 0.00002 0.00000 2.45474 R11 2.60331 -0.00003 0.00005 -0.00005 -0.00001 2.60331 R12 2.50135 0.00002 -0.00001 0.00002 0.00001 2.50136 R13 2.50296 -0.00004 0.00006 -0.00004 0.00001 2.50298 R14 2.55789 -0.00002 -0.00002 -0.00004 -0.00006 2.55784 R15 2.19851 -0.00000 -0.00002 -0.00000 -0.00002 2.19849 R16 2.95179 0.00003 -0.00015 0.00008 -0.00007 2.95172 R17 2.92383 0.00001 -0.00004 0.00001 -0.00003 2.92380 R18 2.90092 0.00003 0.00000 0.00003 0.00003 2.90095 R19 2.89348 0.00002 0.00001 0.00002 0.00003 2.89351 R20 2.84569 0.00001 0.00000 0.00003 0.00003 2.84573 R21 2.06765 -0.00001 0.00002 -0.00001 0.00001 2.06766 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05949 -0.00001 0.00004 -0.00001 0.00003 2.05951 R24 2.63789 0.00004 0.00001 0.00006 0.00006 2.63796 R25 2.64018 -0.00001 -0.00004 -0.00003 -0.00007 2.64011 R26 2.06166 -0.00000 -0.00000 -0.00001 -0.00001 2.06165 R27 2.06547 -0.00001 0.00003 -0.00002 0.00002 2.06548 R28 2.06572 -0.00001 0.00002 -0.00001 0.00000 2.06572 R29 2.61806 -0.00004 0.00007 -0.00007 0.00001 2.61807 R30 2.63005 0.00001 0.00002 0.00003 0.00005 2.63010 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59604 0.00000 0.00004 0.00001 0.00004 2.59608 R33 2.77823 0.00003 0.00002 0.00005 0.00006 2.77830 R34 2.62113 0.00005 -0.00009 0.00007 -0.00001 2.62112 R35 2.04739 0.00001 -0.00001 0.00001 -0.00000 2.04739 R36 2.61978 -0.00002 -0.00002 -0.00004 -0.00005 2.61973 R37 2.04874 0.00001 -0.00002 0.00001 -0.00001 2.04873 R38 2.04308 -0.00000 0.00002 -0.00000 0.00002 2.04309 R39 2.04211 0.00000 -0.00004 0.00000 -0.00004 2.04207 R40 2.65267 0.00000 0.00004 -0.00001 0.00003 2.65270 R41 2.65161 0.00004 -0.00004 0.00004 0.00000 2.65161 R42 2.04372 -0.00000 0.00001 -0.00000 0.00001 2.04373 R43 2.61728 -0.00002 -0.00002 -0.00003 -0.00005 2.61723 R44 2.05012 -0.00000 0.00003 -0.00000 0.00002 2.05014 R45 2.61893 -0.00002 0.00003 -0.00002 0.00001 2.61894 R46 2.04864 -0.00001 -0.00000 -0.00001 -0.00002 2.04862 R47 2.65171 0.00003 -0.00004 0.00004 0.00000 2.65171 R48 2.04983 0.00001 0.00000 0.00001 0.00001 2.04984 R49 2.64957 0.00001 -0.00005 0.00000 -0.00005 2.64953 R50 2.05008 0.00001 -0.00001 0.00002 0.00001 2.05009 R51 2.69968 -0.00002 0.00004 -0.00002 0.00002 2.69970 A1 1.56317 0.00000 0.00003 0.00002 0.00004 1.56321 A2 1.86983 -0.00002 0.00015 -0.00014 0.00001 1.86984 A3 2.09784 0.00001 -0.00009 0.00006 -0.00002 2.09782 A4 1.91027 -0.00000 0.00001 -0.00000 0.00001 1.91027 A5 2.27474 -0.00000 0.00007 -0.00006 0.00002 2.27475 A6 1.95686 -0.00000 0.00006 -0.00001 0.00005 1.95691 A7 1.79369 -0.00002 0.00003 -0.00002 0.00001 1.79370 A8 1.79178 0.00001 0.00006 0.00003 0.00008 1.79186 A9 1.87363 -0.00000 0.00001 -0.00003 -0.00002 1.87361 A10 1.90517 -0.00001 0.00008 -0.00012 -0.00003 1.90513 A11 1.93141 0.00000 -0.00006 0.00004 -0.00002 1.93140 A12 1.91893 0.00000 0.00005 0.00004 0.00009 1.91902 A13 1.90841 -0.00000 0.00008 -0.00001 0.00006 1.90847 A14 1.92562 0.00001 -0.00015 0.00008 -0.00008 1.92554 A15 1.94254 -0.00000 -0.00004 0.00000 -0.00004 1.94250 A16 1.97263 -0.00000 0.00016 -0.00004 0.00012 1.97275 A17 1.85460 -0.00000 0.00012 -0.00003 0.00009 1.85469 A18 1.92004 0.00000 0.00010 0.00000 0.00010 1.92014 A19 1.89862 0.00000 -0.00016 0.00007 -0.00009 1.89852 A20 1.87159 -0.00000 -0.00020 0.00001 -0.00020 1.87139 A21 1.94731 -0.00001 0.00010 -0.00004 0.00006 1.94737 A22 1.89184 0.00001 -0.00010 0.00008 -0.00002 1.89182 A23 1.87705 -0.00001 0.00001 -0.00004 -0.00003 1.87702 A24 1.89636 -0.00001 0.00013 -0.00009 0.00004 1.89639 A25 1.94502 0.00001 -0.00011 0.00006 -0.00005 1.94497 A26 1.90523 0.00000 -0.00003 0.00004 0.00001 1.90524 A27 2.14831 -0.00001 -0.00004 -0.00005 -0.00009 2.14822 A28 2.10592 0.00000 0.00002 0.00003 0.00004 2.10597 A29 2.02894 0.00001 0.00003 0.00002 0.00005 2.02899 A30 1.92643 -0.00001 0.00004 -0.00005 -0.00001 1.92642 A31 1.93098 -0.00001 -0.00001 -0.00003 -0.00004 1.93094 A32 1.91971 -0.00000 0.00007 -0.00002 0.00005 1.91976 A33 1.89931 0.00001 -0.00005 0.00003 -0.00003 1.89929 A34 1.89611 0.00001 -0.00002 0.00005 0.00003 1.89614 A35 1.89050 0.00000 -0.00002 0.00002 0.00001 1.89050 A36 1.98162 0.00001 -0.00001 0.00001 -0.00000 1.98161 A37 2.10791 0.00003 -0.00027 0.00011 -0.00016 2.10775 A38 2.19327 -0.00003 0.00029 -0.00012 0.00017 2.19344 A39 2.08310 0.00001 0.00003 -0.00000 0.00003 2.08313 A40 2.04168 0.00000 -0.00001 0.00004 0.00003 2.04171 A41 2.15840 -0.00001 -0.00002 -0.00003 -0.00006 2.15835 A42 2.13460 0.00000 -0.00002 0.00000 -0.00001 2.13459 A43 2.05667 -0.00001 0.00003 -0.00004 -0.00001 2.05666 A44 2.09188 0.00001 -0.00001 0.00004 0.00003 2.09191 A45 1.99998 0.00001 -0.00012 0.00004 -0.00008 1.99990 A46 2.07737 0.00001 -0.00007 0.00003 -0.00004 2.07732 A47 2.20584 -0.00003 0.00020 -0.00007 0.00013 2.20596 A48 2.04869 0.00001 -0.00003 0.00002 -0.00000 2.04868 A49 2.11023 0.00001 -0.00010 0.00007 -0.00004 2.11019 A50 2.12427 -0.00002 0.00013 -0.00009 0.00004 2.12431 A51 2.06648 -0.00000 -0.00002 -0.00001 -0.00002 2.06646 A52 2.12108 0.00001 -0.00003 0.00002 -0.00000 2.12107 A53 2.09562 -0.00000 0.00004 -0.00001 0.00003 2.09565 A54 1.92710 -0.00000 -0.00003 -0.00001 -0.00004 1.92706 A55 2.14404 0.00001 0.00007 0.00003 0.00010 2.14414 A56 2.21202 -0.00001 -0.00004 -0.00002 -0.00005 2.21197 A57 1.92313 -0.00002 0.00005 -0.00006 -0.00001 1.92312 A58 2.10558 0.00002 -0.00021 0.00006 -0.00015 2.10542 A59 2.25448 0.00000 0.00017 0.00000 0.00016 2.25464 A60 2.06910 -0.00001 -0.00001 -0.00003 -0.00004 2.06906 A61 2.08484 0.00001 -0.00005 0.00004 -0.00001 2.08483 A62 2.12925 0.00000 0.00006 -0.00001 0.00005 2.12930 A63 2.12559 -0.00003 0.00022 -0.00006 0.00016 2.12575 A64 2.08584 0.00001 -0.00005 0.00002 -0.00004 2.08581 A65 2.07175 0.00002 -0.00017 0.00005 -0.00012 2.07162 A66 2.00190 0.00001 -0.00006 0.00001 -0.00006 2.00185 A67 2.12304 -0.00001 0.00008 -0.00005 0.00003 2.12307 A68 2.15823 0.00000 -0.00001 0.00004 0.00003 2.15826 A69 2.10995 -0.00001 0.00005 -0.00001 0.00004 2.10999 A70 2.10198 -0.00000 0.00026 -0.00005 0.00022 2.10220 A71 2.07125 0.00001 -0.00031 0.00006 -0.00026 2.07099 A72 2.11085 -0.00002 0.00011 -0.00005 0.00006 2.11091 A73 2.07384 0.00000 -0.00001 -0.00000 -0.00001 2.07383 A74 2.09850 0.00001 -0.00010 0.00005 -0.00005 2.09845 A75 2.09138 -0.00001 0.00010 -0.00002 0.00008 2.09147 A76 2.09845 0.00001 -0.00009 0.00003 -0.00006 2.09839 A77 2.09335 0.00000 -0.00000 -0.00002 -0.00002 2.09333 A78 2.09047 0.00000 0.00004 0.00001 0.00005 2.09052 A79 2.09975 -0.00000 -0.00006 -0.00001 -0.00007 2.09968 A80 2.09296 0.00000 0.00003 -0.00001 0.00002 2.09298 A81 2.09197 0.00001 -0.00013 0.00001 -0.00011 2.09185 A82 2.09500 -0.00001 0.00009 -0.00002 0.00007 2.09507 A83 2.09622 0.00000 0.00004 0.00001 0.00004 2.09626 A84 3.14135 0.00002 -0.00011 0.00011 0.00000 3.14135 A85 3.14139 -0.00000 0.00010 -0.00003 0.00007 3.14145 D1 0.00678 0.00000 -0.00002 0.00004 0.00002 0.00679 D2 3.11990 0.00000 0.00012 0.00008 0.00019 3.12009 D3 -0.00386 -0.00000 0.00026 -0.00005 0.00021 -0.00365 D4 3.13602 0.00000 0.00159 0.00005 0.00164 3.13766 D5 -2.80258 -0.00001 0.00117 -0.00111 0.00005 -2.80252 D6 -0.72323 -0.00001 0.00127 -0.00115 0.00013 -0.72310 D7 1.39921 -0.00001 0.00110 -0.00110 -0.00000 1.39921 D8 3.11492 -0.00000 -0.00016 0.00010 -0.00006 3.11487 D9 -0.00152 0.00000 0.00001 0.00005 0.00006 -0.00145 D10 -0.98134 0.00001 -0.00049 0.00065 0.00016 -0.98118 D11 1.10606 -0.00000 -0.00034 0.00057 0.00023 1.10629 D12 -3.11936 0.00000 -0.00042 0.00063 0.00021 -3.11915 D13 2.12914 -0.00000 -0.00070 0.00071 0.00001 2.12915 D14 -2.06664 -0.00001 -0.00055 0.00063 0.00008 -2.06657 D15 -0.00888 -0.00001 -0.00063 0.00069 0.00006 -0.00882 D16 -0.00341 -0.00001 -0.00006 -0.00009 -0.00014 -0.00356 D17 -3.13864 0.00000 0.00003 0.00001 0.00004 -3.13859 D18 -3.11649 0.00000 0.00014 -0.00014 -0.00000 -3.11649 D19 0.03147 0.00001 0.00023 -0.00004 0.00018 0.03166 D20 -0.00766 -0.00000 -0.00022 -0.00002 -0.00024 -0.00790 D21 -3.11914 -0.00000 -0.00036 -0.00006 -0.00042 -3.11956 D22 0.00467 -0.00000 0.00044 -0.00002 0.00042 0.00509 D23 -3.13516 -0.00000 -0.00043 -0.00002 -0.00045 -3.13561 D24 0.00606 -0.00000 0.00003 -0.00000 0.00003 0.00609 D25 -3.14012 -0.00000 -0.00004 -0.00001 -0.00005 -3.14017 D26 0.00660 0.00001 0.00007 0.00008 0.00015 0.00675 D27 3.14152 -0.00000 -0.00002 -0.00002 -0.00004 3.14147 D28 -0.00804 -0.00000 -0.00007 -0.00005 -0.00012 -0.00816 D29 3.13824 -0.00000 0.00001 -0.00004 -0.00003 3.13821 D30 -0.92344 -0.00000 0.00060 -0.00027 0.00033 -0.92312 D31 1.24747 -0.00000 0.00082 -0.00030 0.00052 1.24800 D32 -2.98773 -0.00001 0.00074 -0.00034 0.00041 -2.98732 D33 -2.99393 0.00001 0.00047 -0.00014 0.00033 -2.99360 D34 -0.82301 0.00001 0.00069 -0.00017 0.00053 -0.82248 D35 1.22497 0.00000 0.00061 -0.00020 0.00041 1.22539 D36 1.17265 -0.00000 0.00058 -0.00025 0.00033 1.17298 D37 -2.93962 -0.00000 0.00080 -0.00028 0.00053 -2.93909 D38 -0.89163 -0.00001 0.00072 -0.00031 0.00041 -0.89122 D39 1.15622 0.00001 -0.00042 0.00039 -0.00003 1.15618 D40 -0.92851 0.00000 -0.00044 0.00037 -0.00007 -0.92858 D41 -3.02843 0.00000 -0.00042 0.00035 -0.00007 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-3.11866 0.00000 -0.00007 0.00040 0.00032 -3.11833 D61 1.06127 0.00000 -0.00002 0.00041 0.00039 1.06166 D62 -1.02665 0.00000 -0.00004 0.00041 0.00038 -1.02627 D63 1.93373 -0.00000 0.00137 -0.00079 0.00059 1.93432 D64 -1.23999 -0.00000 0.00153 -0.00075 0.00078 -1.23921 D65 -2.16630 -0.00001 0.00152 -0.00082 0.00070 -2.16560 D66 0.94316 -0.00001 0.00167 -0.00077 0.00090 0.94406 D67 -0.10424 0.00000 0.00126 -0.00073 0.00053 -0.10371 D68 3.00522 -0.00000 0.00141 -0.00069 0.00073 3.00595 D69 -0.00105 0.00000 -0.00009 -0.00002 -0.00012 -0.00117 D70 3.14153 -0.00000 -0.00020 0.00002 -0.00018 3.14135 D71 3.13565 0.00000 0.00014 -0.00007 0.00007 3.13572 D72 -0.00495 0.00000 0.00004 -0.00003 0.00001 -0.00494 D73 3.14107 0.00000 0.00017 -0.00002 0.00015 3.14122 D74 0.00781 0.00000 0.00020 -0.00003 0.00017 0.00798 D75 0.00424 -0.00000 -0.00006 0.00002 -0.00003 0.00421 D76 -3.12902 -0.00000 -0.00003 0.00002 -0.00001 -3.12903 D77 -3.13849 -0.00000 -0.00011 0.00005 -0.00006 -3.13854 D78 0.00314 -0.00000 -0.00009 0.00003 -0.00006 0.00308 D79 0.00213 -0.00000 -0.00000 0.00001 0.00001 0.00214 D80 -3.13942 -0.00000 0.00001 -0.00001 0.00000 -3.13942 D81 -0.00083 0.00000 0.00004 -0.00000 0.00004 -0.00079 D82 -3.14097 -0.00000 0.00000 -0.00001 -0.00001 -3.14098 D83 3.13226 0.00000 0.00001 0.00000 0.00002 3.13228 D84 -0.00787 0.00000 -0.00002 -0.00001 -0.00003 -0.00790 D85 0.00052 0.00000 -0.00045 0.00005 -0.00040 0.00012 D86 -3.13917 -0.00000 -0.00193 -0.00005 -0.00198 -3.14116 D87 3.14019 0.00000 0.00050 0.00005 0.00055 3.14074 D88 0.00050 -0.00000 -0.00098 -0.00006 -0.00104 -0.00053 D89 -3.07982 -0.00001 -0.01451 -0.00014 -0.01465 -3.09447 D90 0.06231 -0.00001 -0.01441 -0.00015 -0.01455 0.04776 D91 0.06377 -0.00000 -0.01550 -0.00013 -0.01563 0.04814 D92 -3.07729 -0.00000 -0.01539 -0.00014 -0.01554 -3.09283 D93 -3.14145 -0.00000 0.00004 -0.00000 0.00004 -3.14141 D94 0.00164 0.00000 -0.00001 0.00001 0.00000 0.00164 D95 0.00011 -0.00000 0.00002 0.00002 0.00004 0.00015 D96 -3.13999 0.00000 -0.00003 0.00004 0.00001 -3.13998 D97 3.14084 0.00000 -0.00006 -0.00000 -0.00006 3.14078 D98 -0.00226 0.00000 -0.00000 -0.00002 -0.00002 -0.00228 D99 -0.00219 0.00000 -0.00002 0.00001 -0.00001 -0.00220 D100 3.13790 0.00000 0.00003 -0.00001 0.00002 3.13792 D101 -3.13847 -0.00000 -0.00076 -0.00001 -0.00077 -3.13924 D102 0.00773 -0.00000 -0.00185 -0.00003 -0.00188 0.00585 D103 0.00260 -0.00000 -0.00087 -0.00000 -0.00087 0.00173 D104 -3.13439 -0.00000 -0.00195 -0.00002 -0.00198 -3.13637 D105 3.13907 0.00000 0.00060 0.00002 0.00062 3.13968 D106 -0.00090 -0.00000 0.00044 0.00000 0.00044 -0.00046 D107 -0.00201 0.00000 0.00070 0.00001 0.00071 -0.00130 D108 3.14121 -0.00000 0.00055 -0.00001 0.00053 -3.14144 D109 -0.00141 0.00000 0.00045 -0.00000 0.00044 -0.00097 D110 -3.14080 -0.00000 -0.00011 -0.00001 -0.00012 -3.14092 D111 3.13566 0.00000 0.00152 0.00002 0.00153 3.13719 D112 -0.00373 0.00000 0.00096 0.00001 0.00097 -0.00276 D113 0.00024 -0.00000 -0.00012 -0.00001 -0.00013 0.00012 D114 -3.14042 -0.00000 -0.00028 -0.00002 -0.00029 -3.14071 D115 3.14018 0.00000 0.00004 0.00001 0.00005 3.14024 D116 -0.00048 0.00000 -0.00012 0.00000 -0.00012 -0.00059 D117 -0.00040 0.00000 0.00015 0.00000 0.00016 -0.00025 D118 -3.14127 -0.00000 -0.00013 -0.00000 -0.00013 -3.14140 D119 3.13899 0.00000 0.00071 0.00001 0.00072 3.13971 D120 -0.00188 0.00000 0.00042 0.00000 0.00043 -0.00145 D121 0.00098 0.00000 -0.00032 0.00000 -0.00031 0.00067 D122 -3.14134 0.00000 -0.00004 0.00001 -0.00002 -3.14136 D123 -3.14154 0.00000 -0.00016 0.00001 -0.00015 3.14150 D124 -0.00067 0.00000 0.00013 0.00002 0.00014 -0.00053 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.054643 0.000006 NO RMS Displacement 0.008199 0.000004 NO Predicted change in Energy=-1.839070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.722208 2.564793 2 9 0 -3.568645 -1.136581 1.735782 3 9 0 -7.012452 -1.111240 -1.431559 4 8 0 -0.873109 0.280509 -1.262496 5 7 0 -2.124264 2.041757 0.720526 6 7 0 1.548531 -1.019509 0.233193 7 7 0 -1.815092 2.738845 -0.395228 8 7 0 -3.472027 3.767556 0.735117 9 7 0 8.652182 0.951761 -1.666693 10 6 0 -1.560595 -0.213839 -0.140111 11 6 0 -0.888179 -1.565773 0.259788 12 6 0 -1.434908 0.801874 1.020226 13 6 0 -3.038255 -0.460339 -0.475281 14 6 0 -0.808339 -2.521636 -0.933724 15 6 0 0.477220 -1.387050 0.869263 16 6 0 -3.968995 -0.905212 0.465188 17 6 0 -3.520165 -0.248965 -1.769473 18 6 0 2.651041 -0.972394 1.057852 19 6 0 -5.304920 -1.131267 0.176057 20 6 0 -4.852464 -0.461981 -2.111064 21 6 0 -3.112897 2.666825 1.378364 22 6 0 2.404026 -1.323102 2.362948 23 6 0 -5.723803 -0.900099 -1.125850 24 6 0 3.946587 -0.565868 0.494094 25 6 0 -2.653712 3.761621 -0.343039 26 6 0 5.117926 -0.551193 1.267570 27 6 0 4.023667 -0.179725 -0.852698 28 6 0 6.328190 -0.162161 0.717952 29 6 0 5.228948 0.211067 -1.414174 30 6 0 6.391181 0.222559 -0.630034 31 6 0 7.637306 0.624424 -1.201558 32 1 0 -1.529142 -2.011977 1.026111 33 1 0 -0.376401 1.024867 1.176550 34 1 0 -1.857281 0.406037 1.943633 35 1 0 -0.155069 -2.111919 -1.705475 36 1 0 -1.800226 -2.686367 -1.362313 37 1 0 -0.407877 -3.486991 -0.613316 38 1 0 -1.068550 1.236304 -1.321926 39 1 0 -2.816502 0.085304 -2.523384 40 1 0 -5.989620 -1.475077 0.942089 41 1 0 -5.212873 -0.294456 -3.119727 42 1 0 -3.527168 2.295179 2.305273 43 1 0 3.087310 -1.367696 3.198929 44 1 0 -2.665864 4.525033 -1.108994 45 1 0 5.091807 -0.848841 2.310502 46 1 0 3.120286 -0.190157 -1.451889 47 1 0 7.226850 -0.155460 1.325408 48 1 0 5.276429 0.508378 -2.456422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437781 0.000000 3 F 8.753462 4.678941 0.000000 4 O 4.615016 4.273609 6.297387 0.000000 5 N 5.083187 3.635769 6.202196 2.932535 0.000000 6 N 2.562303 5.334507 8.721825 3.129132 4.806065 7 N 5.937181 4.757633 6.550548 2.771805 1.351453 8 N 7.164037 5.006119 6.405602 4.785848 2.189763 9 N 9.352877 12.856385 15.801646 9.557464 11.091380 10 C 3.864904 2.898739 5.674143 1.405975 2.479139 11 C 2.833033 3.089929 6.369770 2.392976 3.841154 12 C 3.679276 2.970263 6.385941 2.407958 1.449946 13 C 5.019624 2.372217 4.139128 2.420005 2.919901 14 C 3.913031 4.082147 6.381855 2.822110 5.029191 15 C 1.749966 4.145192 7.839964 3.024655 4.306572 16 C 5.230576 1.352117 3.592036 3.738360 3.486094 17 C 6.261266 3.616216 3.613000 2.746684 3.660060 18 C 2.537978 6.258677 9.979956 4.401523 5.657069 19 C 6.537241 2.333970 2.345314 4.868624 4.525605 20 C 7.406501 4.111143 2.355592 4.136015 4.661510 21 C 5.966977 3.847253 6.113589 4.205390 1.341960 22 C 1.711975 6.008405 10.154468 5.143445 5.875818 23 C 7.498420 3.590204 1.341139 4.994171 5.002030 24 C 3.979129 7.638469 11.140291 5.199176 6.611067 25 C 7.079785 5.399165 6.627840 4.016726 2.090315 26 C 4.703159 8.718854 12.439655 6.556330 7.711807 27 C 4.976500 8.078305 11.090479 4.935399 6.723621 28 C 6.078157 9.996640 13.545990 7.481766 8.735058 29 C 6.294223 9.441188 12.312622 6.104336 7.872617 30 C 6.767201 10.326785 13.493659 7.292001 8.811714 31 C 8.191847 11.717612 14.754010 8.517578 10.049452 32 H 2.766379 2.330134 6.076031 3.305086 4.108566 33 H 3.278079 3.895513 7.443276 2.598025 2.072933 34 H 3.423598 2.313362 6.345852 3.356131 2.059818 35 H 4.382799 4.944293 6.935422 2.536833 5.197715 36 H 4.781536 3.889387 5.445467 3.109962 5.176715 37 H 3.815626 4.586190 7.066407 3.851224 5.940722 38 H 5.212674 4.607672 6.391631 0.977381 2.436165 39 H 6.472040 4.494353 4.497754 2.324806 3.850955 40 H 6.938082 2.570145 2.610127 5.841315 5.230505 41 H 8.362178 5.195058 2.599141 4.755360 5.453892 42 H 5.874842 3.478939 6.141238 4.881793 2.131615 43 H 2.446181 6.818795 11.113613 6.189169 6.702788 44 H 8.012685 6.400128 7.124918 4.610154 3.131634 45 H 4.434599 8.684269 12.672211 7.044286 7.934435 46 H 4.908365 7.469857 10.174536 4.025493 6.099683 47 H 6.776495 10.847752 14.535202 8.514496 9.624810 48 H 7.117799 9.925513 12.437447 6.268508 8.198446 6 7 8 9 10 6 N 0.000000 7 N 5.082725 0.000000 8 N 6.955136 2.254188 0.000000 9 N 7.612971 10.694584 12.676508 0.000000 10 C 3.233439 2.974591 4.502344 10.391819 0.000000 11 C 2.497332 4.451736 5.945302 10.053248 1.561983 12 C 3.582983 2.428972 3.609212 10.439894 1.547207 13 C 4.674742 3.425976 4.419086 11.835532 1.535116 14 C 3.028682 5.382953 7.030946 10.104612 2.553750 15 C 1.298991 4.886372 6.494961 8.873056 2.558896 16 C 5.523583 4.319578 4.706867 12.933962 2.577745 17 C 5.504188 3.704434 4.733680 12.231857 2.548719 18 C 1.377610 5.985906 7.750048 6.865800 4.443917 19 C 6.854600 5.242426 5.260277 14.231494 3.868023 20 C 6.839525 4.734449 5.281603 13.585713 3.844818 21 C 6.052221 2.198889 1.324519 12.273178 3.607441 22 C 2.315146 6.473631 7.943088 7.775118 4.818090 23 C 7.399196 5.390153 5.506424 14.504856 4.333005 24 C 2.454492 6.701415 8.594911 5.395816 5.554745 25 C 6.391407 1.323661 1.353550 11.724786 4.127997 26 C 3.745643 7.852132 9.629247 4.833191 6.833595 27 C 2.830317 6.543580 8.619027 4.833839 5.629648 28 C 4.880079 8.715964 10.558751 3.511167 7.935482 29 C 4.215875 7.552907 9.642356 3.511542 6.921104 30 C 5.073377 8.586603 10.569462 2.592011 7.978798 31 C 6.467937 9.719504 11.706719 1.163389 9.296813 32 H 3.329532 4.967120 6.104300 10.940489 2.143447 33 H 2.962222 2.734600 4.159340 9.465976 2.161088 34 H 4.069071 3.303640 3.920169 11.125695 2.194141 35 H 2.802507 5.291723 7.178226 9.324984 2.833474 36 H 4.066722 5.510753 6.989081 11.071651 2.768501 37 H 3.260764 6.386615 7.989727 10.143806 3.502315 38 H 3.788957 1.916696 4.051588 9.731005 1.934350 39 H 5.279473 3.545864 4.960496 11.533230 2.710494 40 H 7.585103 6.080479 5.819476 15.069096 4.730553 41 H 7.581844 5.307422 5.864325 13.996575 4.714207 42 H 6.406511 3.228118 2.153213 12.880911 4.017770 43 H 3.359266 7.335883 8.687122 7.747384 5.838116 44 H 7.092569 2.103270 2.150446 11.881813 4.961578 45 H 4.110857 8.240006 9.855568 5.633517 7.117808 46 H 2.449028 5.835541 7.994065 5.652609 4.861273 47 H 5.846608 9.648539 11.410718 3.494307 8.909004 48 H 4.844140 7.714478 9.866289 3.495135 7.254778 11 12 13 14 15 11 C 0.000000 12 C 2.546160 0.000000 13 C 2.526883 2.529910 0.000000 14 C 1.531182 3.905922 3.071098 0.000000 15 C 1.505894 2.910397 3.876230 2.488114 0.000000 16 C 3.157524 3.105447 1.395947 3.815695 4.490464 17 C 3.574805 3.637990 1.397085 3.635589 4.923134 18 C 3.676286 4.454708 5.914456 4.281803 2.221036 19 C 4.438852 4.407567 2.451970 4.835698 5.829159 20 C 4.749195 4.804372 2.442773 4.688630 6.176053 21 C 4.910751 2.534157 3.636032 6.129998 5.438936 22 C 3.914178 4.588665 6.198253 4.756451 2.438805 23 C 5.074089 5.088907 2.797999 5.179583 6.532250 24 C 4.942638 5.577457 7.052577 5.336011 3.584913 25 C 5.644611 3.479091 4.241498 6.575228 6.146643 26 C 6.174002 6.695641 8.340808 6.621855 4.732173 27 C 5.223503 5.853839 7.077566 5.370232 4.123114 28 C 7.365868 7.828564 9.446851 7.695791 5.979724 29 C 6.586240 7.119153 8.347392 6.644346 5.508810 30 C 7.548444 8.019142 9.455399 7.710767 6.309808 31 C 8.922802 9.341996 10.755082 9.016559 7.720179 32 H 1.094158 2.815435 2.634232 2.149479 2.107279 33 H 2.795315 1.092978 3.466965 4.149399 2.576904 34 H 2.768127 1.089847 2.827800 4.236830 3.133580 35 H 2.167483 4.190182 3.543142 1.090976 2.748545 36 H 2.172274 4.240021 2.697173 1.093007 3.443097 37 H 2.164273 4.702937 4.012302 1.093133 2.718675 38 H 3.222731 2.410109 2.734071 3.786889 3.751360 39 H 3.767032 3.870329 2.131109 3.654569 4.952422 40 H 5.147665 5.092740 3.427708 5.608888 6.467849 41 H 5.633857 5.710881 3.427765 5.398043 7.034413 42 H 5.104432 2.873822 3.945047 6.409745 5.626371 43 H 4.947960 5.468477 7.200394 5.795385 3.498613 44 H 6.490890 4.462146 5.039266 7.289490 6.981777 45 H 6.362362 6.854756 8.602873 6.937937 4.864283 46 H 4.570553 5.276862 6.241345 4.597650 3.715656 47 H 8.305313 8.719844 10.426304 8.675640 6.876219 48 H 7.048567 7.564078 8.602169 6.965917 6.138830 16 17 18 19 20 16 C 0.000000 17 C 2.371880 0.000000 18 C 6.646851 6.826484 0.000000 19 C 1.385422 2.783684 8.006254 0.000000 20 C 2.759355 1.391790 8.161196 2.425610 0.000000 21 C 3.785002 4.310055 6.824194 4.547088 4.999163 22 C 6.662697 7.302514 1.373786 8.015432 8.568253 23 C 2.368709 2.386262 8.655160 1.387035 1.386300 24 C 7.922905 7.808748 1.470213 9.274222 9.177196 25 C 4.915539 4.343990 7.246640 5.589161 5.079294 26 C 9.129144 9.161418 2.511357 10.495885 10.527668 27 C 8.133006 7.599649 2.482464 9.433255 8.969328 28 C 10.327053 10.157997 3.780666 11.685976 11.536907 29 C 9.454111 8.768400 3.762592 10.737461 10.127858 30 C 10.478770 9.987765 4.273818 11.801755 11.361408 31 C 11.824721 11.206002 5.702421 13.133220 12.569877 32 H 2.737233 3.858454 4.307629 3.969224 4.825849 33 H 4.139803 4.492766 3.628849 5.471763 5.749283 34 H 2.892146 4.120845 4.796837 4.168194 5.115187 35 H 4.551257 3.846890 4.099847 5.569811 4.995229 36 H 3.349004 3.010797 5.348708 4.131319 3.850283 37 H 4.528831 4.637655 4.298021 5.491226 5.581065 38 H 4.023984 2.901162 4.937311 5.078994 4.221956 39 H 3.352748 1.084094 6.621027 3.867719 2.148177 40 H 2.152930 3.867056 8.656044 1.083431 3.411924 41 H 3.843419 2.165760 8.930448 3.401606 1.084141 42 H 3.718013 4.803776 7.099532 4.408457 5.372370 43 H 7.581469 8.342380 2.220542 8.923182 9.594601 44 H 5.802048 4.894601 7.948987 6.372575 5.536756 45 H 9.246972 9.548408 2.746222 10.617323 10.889831 46 H 7.378644 6.648301 2.670372 8.632496 8.004569 47 H 11.253845 11.184156 4.655856 12.622141 12.562369 48 H 9.798566 8.855819 4.629846 11.026483 10.181127 21 22 23 24 25 21 C 0.000000 22 C 6.879344 0.000000 23 C 5.080440 8.855070 0.000000 24 C 7.814637 2.538801 9.810830 0.000000 25 C 2.091090 7.665343 5.636478 7.936743 0.000000 26 C 8.838233 3.026706 11.108253 1.403751 9.032872 27 C 8.000690 3.777688 9.777870 1.403174 7.770544 28 C 9.877926 4.410539 12.214528 2.425927 9.858819 29 C 9.133203 4.959890 11.012746 2.426843 8.711491 30 C 10.016766 5.219618 12.176989 2.803805 9.716863 31 C 11.242520 6.624634 13.448016 4.232427 10.792780 32 H 4.952126 4.210879 4.843799 5.688399 6.039342 33 H 3.197682 3.827698 6.131986 4.656652 3.871062 34 H 2.647124 4.617844 5.106635 6.060581 4.138008 35 H 6.410554 4.870654 5.728461 4.904280 6.526708 36 H 6.155574 5.780295 4.317537 6.400674 6.583609 37 H 7.010947 4.631131 5.934119 5.359167 7.593365 38 H 3.676590 5.673416 5.125822 5.630040 3.138181 39 H 4.687829 7.287919 3.372910 7.434284 4.277348 40 H 5.061741 8.514413 2.162782 9.987770 6.340570 41 H 5.780304 9.441133 2.145554 9.850334 5.541756 42 H 1.081158 6.947974 5.177607 8.205057 3.150704 43 H 7.618031 1.080616 9.826398 2.949138 8.474359 44 H 3.136834 8.482856 6.227627 8.497745 1.081496 45 H 8.974740 2.729805 11.348505 2.165858 9.396313 46 H 7.417901 4.043461 8.878527 2.147274 7.084147 47 H 10.718137 5.069467 13.201612 3.408760 10.758845 48 H 9.473398 5.901809 11.169572 3.409990 8.828200 26 27 28 29 30 26 C 0.000000 27 C 2.414731 0.000000 28 C 1.384978 2.788919 0.000000 29 C 2.790183 1.385885 2.427673 0.000000 30 C 2.412628 2.411750 1.403226 1.402068 0.000000 31 C 3.718326 3.718433 2.452962 2.452806 1.428622 32 H 6.809971 6.141723 8.078022 7.521216 8.394492 33 H 5.716632 4.992944 6.824286 6.228488 7.050363 34 H 7.072967 6.538206 8.296208 7.843948 8.642601 35 H 6.251347 4.682141 7.190772 5.871010 7.032764 36 H 7.702992 6.360872 8.761864 7.603098 8.723373 37 H 6.533846 5.534790 7.628982 6.789021 7.745208 38 H 6.940686 5.306222 7.799267 6.381073 7.560025 39 H 8.816553 7.046230 9.705302 8.122526 9.401333 40 H 11.150653 10.255004 12.389609 11.586687 12.595149 41 H 11.226740 9.511375 12.163117 10.592265 11.879392 42 H 9.160584 8.550616 10.280378 9.738961 10.549191 43 H 2.918942 4.324780 4.255803 5.325395 5.301456 44 H 9.591846 8.182314 10.305363 9.001749 10.038464 45 H 1.084888 3.405065 2.129880 3.874974 3.388661 46 H 3.393578 1.084084 3.872937 2.146825 3.397726 47 H 2.146511 3.873643 1.084730 3.410464 2.159860 48 H 3.875040 2.148216 3.410641 1.084863 2.158717 31 32 33 34 35 31 C 0.000000 32 H 9.794738 0.000000 33 H 8.368707 3.251748 0.000000 34 H 10.004354 2.606974 1.778868 0.000000 35 H 8.274214 3.059350 4.265499 4.749065 0.000000 36 H 10.002709 2.496569 4.716605 4.527196 1.776032 37 H 9.053990 2.473989 4.854016 4.877953 1.774132 38 H 8.728162 4.034446 2.601185 3.460537 3.491727 39 H 10.550828 4.319120 4.530606 4.580089 3.546828 40 H 13.953359 4.493460 6.149220 4.649506 6.438722 41 H 13.025007 5.805835 6.602278 6.114598 5.557397 42 H 11.820946 4.917312 3.579810 2.547187 6.846872 43 H 6.635909 5.142750 4.670296 5.401007 5.926219 44 H 11.017197 6.970173 4.766185 5.190228 7.121026 45 H 4.580900 6.843940 5.890494 7.071006 6.727046 46 H 4.596703 5.574647 4.540022 6.054848 3.805973 47 H 2.676239 8.955648 7.695762 9.122440 8.216247 48 H 2.676170 8.049598 6.739417 8.382170 6.077093 36 37 38 39 40 36 H 0.000000 37 H 1.772182 0.000000 38 H 3.990530 4.821632 0.000000 39 H 3.172233 4.712868 2.413222 0.000000 40 H 4.932394 6.133753 6.057580 4.951057 0.000000 41 H 4.522820 6.289862 4.769772 2.498487 4.300645 42 H 6.422563 7.188993 4.508059 5.357660 4.704972 43 H 6.814092 5.589362 6.670092 8.349316 9.353904 44 H 7.267585 8.338869 3.662307 4.662016 7.159303 45 H 8.022854 6.764250 7.449319 9.315601 11.183145 46 H 5.518200 4.901046 4.426966 6.038993 9.506447 47 H 9.752817 8.552591 8.818109 10.758257 13.287715 48 H 7.841079 7.188279 6.486580 8.104259 11.933475 41 42 43 44 45 41 H 0.000000 42 H 6.243271 0.000000 43 H 10.486673 7.613580 0.000000 44 H 5.810144 4.167891 9.294163 0.000000 45 H 11.661096 9.174509 2.253113 10.037576 0.000000 46 H 8.499064 8.030056 4.797687 7.471956 4.298412 47 H 13.210800 11.073150 4.702699 11.211562 2.451447 48 H 10.540872 10.167090 6.347826 9.001617 4.959807 46 47 48 46 H 0.000000 47 H 4.957666 0.000000 48 H 2.479111 4.306630 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738248 0.0624130 0.0595060 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4936503306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000037 -0.000402 0.000138 Rot= 1.000000 -0.000294 -0.000028 0.000040 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 3493 3065. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3307 2881. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20944211 A.U. after 8 cycles NFock= 8 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 -0.000017956 -0.000007734 0.000001555 2 9 0.000002095 -0.000006034 0.000002027 3 9 0.000058027 0.000006621 0.000019773 4 8 0.000037743 0.000007353 0.000007578 5 7 0.000079578 -0.000050845 -0.000020056 6 7 0.000016530 0.000005104 -0.000027949 7 7 0.000026548 -0.000022659 -0.000013979 8 7 -0.000015368 -0.000019945 0.000021847 9 7 0.000020945 0.000013096 -0.000017686 10 6 -0.000026275 0.000052230 -0.000014184 11 6 0.000001390 -0.000053496 -0.000001764 12 6 -0.000015209 0.000028931 0.000040079 13 6 0.000003052 0.000000929 -0.000015597 14 6 0.000005830 -0.000019097 -0.000032030 15 6 -0.000009051 -0.000001201 0.000041181 16 6 -0.000066038 -0.000007896 -0.000003225 17 6 -0.000013631 -0.000006611 -0.000012992 18 6 -0.000054902 -0.000025919 -0.000009244 19 6 0.000092368 0.000000104 0.000069053 20 6 0.000010290 0.000001987 0.000016477 21 6 -0.000060292 0.000049593 -0.000004466 22 6 0.000041319 0.000013707 0.000005114 23 6 -0.000089471 0.000005840 -0.000078980 24 6 0.000033916 0.000008802 0.000018456 25 6 -0.000021741 0.000001822 0.000054359 26 6 0.000015320 -0.000010868 0.000025724 27 6 0.000002159 0.000020719 -0.000073198 28 6 0.000011959 -0.000010109 0.000038936 29 6 -0.000024005 -0.000002626 0.000001405 30 6 0.000006156 0.000014363 -0.000038905 31 6 -0.000044006 -0.000020820 0.000039481 32 1 -0.000000279 0.000016658 -0.000008188 33 1 0.000002683 -0.000013250 -0.000011722 34 1 0.000007833 0.000013124 -0.000008857 35 1 0.000004096 0.000007347 -0.000001628 36 1 0.000011754 0.000008504 0.000006157 37 1 -0.000008732 0.000010811 0.000001575 38 1 -0.000025477 -0.000013492 0.000001695 39 1 0.000006349 0.000005707 0.000007720 40 1 -0.000017213 -0.000003395 -0.000008030 41 1 -0.000009252 0.000003966 -0.000006284 42 1 0.000010719 0.000003649 -0.000000851 43 1 0.000011551 -0.000003332 -0.000005077 44 1 0.000006477 -0.000006919 0.000005665 45 1 -0.000018377 0.000000098 -0.000010778 46 1 0.000010327 0.000001511 0.000007838 47 1 0.000002872 -0.000000452 -0.000001027 48 1 -0.000002611 0.000004124 -0.000006997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092368 RMS 0.000026454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061277 RMS 0.000014737 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.91D-07 DEPred=-1.84D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.07D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00013 0.00163 0.00345 0.00431 0.00683 Eigenvalues --- 0.00764 0.00974 0.01284 0.01430 0.01497 Eigenvalues --- 0.01769 0.01777 0.01830 0.02009 0.02049 Eigenvalues --- 0.02062 0.02124 0.02131 0.02162 0.02169 Eigenvalues --- 0.02172 0.02175 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02281 Eigenvalues --- 0.02404 0.02460 0.02505 0.02893 0.03490 Eigenvalues --- 0.03876 0.04823 0.04867 0.05000 0.05366 Eigenvalues --- 0.05595 0.05628 0.05680 0.05928 0.06019 Eigenvalues --- 0.06711 0.07863 0.08739 0.09393 0.12861 Eigenvalues --- 0.14991 0.15730 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16038 Eigenvalues --- 0.16107 0.16109 0.16244 0.16292 0.17082 Eigenvalues --- 0.17642 0.18894 0.19517 0.22002 0.22124 Eigenvalues --- 0.22583 0.22795 0.23477 0.23989 0.24035 Eigenvalues --- 0.24347 0.24734 0.24935 0.24979 0.25014 Eigenvalues --- 0.25037 0.25474 0.25805 0.26137 0.26443 Eigenvalues --- 0.27542 0.28195 0.29186 0.29818 0.31005 Eigenvalues --- 0.31931 0.32317 0.33030 0.33908 0.34433 Eigenvalues --- 0.34481 0.34496 0.34618 0.34798 0.35208 Eigenvalues --- 0.35400 0.35401 0.35472 0.35480 0.35539 Eigenvalues --- 0.35575 0.35629 0.35877 0.35915 0.36069 Eigenvalues --- 0.36841 0.40579 0.41580 0.41944 0.42334 Eigenvalues --- 0.42814 0.43506 0.44833 0.45300 0.46288 Eigenvalues --- 0.46532 0.46685 0.47361 0.47515 0.47601 Eigenvalues --- 0.48005 0.48608 0.49098 0.51921 0.52146 Eigenvalues --- 0.53517 0.53686 0.55867 0.58402 0.61924 Eigenvalues --- 0.63963 0.80256 1.28210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.51640808D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09117 1.30540 -1.66886 0.27229 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00684001 RMS(Int)= 0.00002242 Iteration 2 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00001 -0.00023 0.00007 -0.00016 3.30680 R2 3.23516 0.00002 0.00001 0.00003 0.00004 3.23520 R3 2.55513 0.00000 -0.00005 0.00003 -0.00002 2.55511 R4 2.53438 -0.00006 0.00007 -0.00008 -0.00000 2.53438 R5 2.65691 -0.00000 0.00010 -0.00005 0.00005 2.65696 R6 1.84698 -0.00001 0.00003 -0.00003 0.00000 1.84698 R7 2.55388 -0.00002 0.00008 -0.00002 0.00006 2.55393 R8 2.74000 -0.00005 0.00004 -0.00010 -0.00005 2.73995 R9 2.53594 0.00006 -0.00006 0.00006 0.00000 2.53594 R10 2.45474 0.00002 0.00001 0.00000 0.00002 2.45475 R11 2.60331 -0.00001 -0.00002 -0.00000 -0.00002 2.60329 R12 2.50136 0.00003 0.00001 0.00002 0.00003 2.50138 R13 2.50298 -0.00004 0.00001 -0.00004 -0.00002 2.50296 R14 2.55784 -0.00000 -0.00006 0.00002 -0.00005 2.55779 R15 2.19849 0.00003 -0.00002 0.00001 -0.00001 2.19848 R16 2.95172 0.00003 -0.00008 0.00008 0.00001 2.95173 R17 2.92380 0.00002 0.00000 0.00000 0.00000 2.92380 R18 2.90095 0.00002 0.00004 0.00001 0.00005 2.90100 R19 2.89351 0.00001 0.00005 -0.00000 0.00004 2.89356 R20 2.84573 0.00001 0.00004 -0.00000 0.00004 2.84576 R21 2.06766 -0.00001 0.00001 -0.00002 -0.00000 2.06766 R22 2.06543 -0.00000 0.00000 -0.00001 -0.00001 2.06542 R23 2.05951 -0.00002 0.00002 -0.00002 0.00000 2.05951 R24 2.63796 0.00002 0.00007 -0.00000 0.00007 2.63803 R25 2.64011 0.00001 -0.00007 0.00003 -0.00004 2.64006 R26 2.06165 0.00000 -0.00001 0.00001 -0.00001 2.06164 R27 2.06548 -0.00002 0.00001 -0.00002 -0.00000 2.06548 R28 2.06572 -0.00001 0.00000 -0.00001 -0.00001 2.06571 R29 2.61807 -0.00005 0.00000 -0.00004 -0.00004 2.61802 R30 2.63010 0.00000 0.00005 -0.00002 0.00004 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59608 -0.00000 0.00004 -0.00002 0.00002 2.59610 R33 2.77830 0.00002 0.00006 0.00000 0.00007 2.77837 R34 2.62112 0.00006 -0.00001 0.00005 0.00004 2.62116 R35 2.04739 0.00001 -0.00000 0.00001 0.00001 2.04739 R36 2.61973 -0.00001 -0.00006 0.00001 -0.00005 2.61968 R37 2.04873 0.00001 -0.00001 0.00001 0.00000 2.04873 R38 2.04309 -0.00001 0.00001 -0.00001 0.00000 2.04309 R39 2.04207 0.00000 -0.00003 0.00001 -0.00002 2.04204 R40 2.65270 0.00000 0.00003 -0.00001 0.00001 2.65272 R41 2.65161 0.00005 0.00001 0.00003 0.00004 2.65166 R42 2.04373 -0.00001 0.00001 -0.00000 0.00000 2.04374 R43 2.61723 -0.00001 -0.00005 0.00001 -0.00004 2.61719 R44 2.05014 -0.00001 0.00002 -0.00001 0.00001 2.05015 R45 2.61894 -0.00003 0.00001 -0.00002 -0.00002 2.61893 R46 2.04862 -0.00001 -0.00002 -0.00001 -0.00003 2.04859 R47 2.65171 0.00004 0.00001 0.00002 0.00003 2.65175 R48 2.04984 0.00000 0.00001 -0.00000 0.00001 2.04985 R49 2.64953 0.00002 -0.00004 0.00002 -0.00002 2.64951 R50 2.05009 0.00001 0.00001 0.00000 0.00002 2.05011 R51 2.69970 -0.00003 0.00002 -0.00003 -0.00001 2.69969 A1 1.56321 -0.00001 0.00005 -0.00003 0.00003 1.56324 A2 1.86984 -0.00003 0.00003 -0.00005 -0.00002 1.86981 A3 2.09782 0.00001 -0.00003 -0.00001 -0.00004 2.09778 A4 1.91027 -0.00000 0.00000 0.00001 0.00001 1.91028 A5 2.27475 -0.00001 0.00001 -0.00000 0.00001 2.27477 A6 1.95691 -0.00002 0.00004 -0.00003 0.00001 1.95692 A7 1.79370 -0.00003 0.00001 -0.00004 -0.00002 1.79368 A8 1.79186 -0.00002 0.00009 -0.00004 0.00005 1.79191 A9 1.87361 0.00001 -0.00003 0.00004 0.00001 1.87361 A10 1.90513 -0.00000 0.00001 -0.00009 -0.00008 1.90505 A11 1.93140 -0.00000 -0.00000 -0.00002 -0.00002 1.93137 A12 1.91902 -0.00002 0.00004 -0.00001 0.00003 1.91905 A13 1.90847 -0.00000 0.00006 0.00000 0.00007 1.90854 A14 1.92554 0.00002 -0.00008 0.00008 0.00000 1.92554 A15 1.94250 0.00002 -0.00002 0.00003 0.00001 1.94251 A16 1.97275 -0.00001 0.00009 -0.00004 0.00005 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-0.00001 0.00001 -0.00000 -3.13998 D97 3.14078 0.00000 -0.00006 0.00005 -0.00002 3.14076 D98 -0.00228 0.00000 -0.00002 0.00001 -0.00001 -0.00228 D99 -0.00220 0.00000 -0.00001 0.00003 0.00001 -0.00219 D100 3.13792 -0.00000 0.00004 -0.00001 0.00003 3.13795 D101 -3.13924 -0.00000 -0.00062 -0.00005 -0.00067 -3.13991 D102 0.00585 -0.00000 -0.00151 -0.00010 -0.00161 0.00424 D103 0.00173 0.00000 -0.00071 0.00001 -0.00070 0.00103 D104 -3.13637 -0.00000 -0.00160 -0.00004 -0.00164 -3.13801 D105 3.13968 0.00000 0.00049 0.00007 0.00056 3.14025 D106 -0.00046 0.00000 0.00035 0.00004 0.00039 -0.00007 D107 -0.00130 0.00000 0.00058 0.00001 0.00059 -0.00071 D108 -3.14144 -0.00000 0.00044 -0.00002 0.00042 -3.14102 D109 -0.00097 -0.00000 0.00036 -0.00003 0.00033 -0.00063 D110 -3.14092 -0.00000 -0.00010 -0.00002 -0.00012 -3.14104 D111 3.13719 0.00000 0.00124 0.00002 0.00126 3.13845 D112 -0.00276 0.00000 0.00078 0.00002 0.00081 -0.00196 D113 0.00012 -0.00000 -0.00011 -0.00001 -0.00012 -0.00000 D114 -3.14071 -0.00000 -0.00024 -0.00003 -0.00027 -3.14098 D115 3.14024 0.00000 0.00004 0.00002 0.00006 3.14029 D116 -0.00059 0.00000 -0.00009 0.00000 -0.00009 -0.00069 D117 -0.00025 0.00000 0.00013 0.00003 0.00015 -0.00009 D118 -3.14140 0.00000 -0.00011 0.00004 -0.00007 -3.14148 D119 3.13971 0.00000 0.00058 0.00002 0.00060 3.14031 D120 -0.00145 0.00000 0.00034 0.00003 0.00038 -0.00107 D121 0.00067 -0.00000 -0.00025 -0.00001 -0.00026 0.00041 D122 -3.14136 -0.00000 -0.00001 -0.00002 -0.00003 -3.14139 D123 3.14150 0.00000 -0.00012 0.00001 -0.00011 3.14139 D124 -0.00053 0.00000 0.00012 -0.00000 0.00012 -0.00041 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.045497 0.000006 NO RMS Displacement 0.006841 0.000004 NO Predicted change in Energy=-1.156022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751587 -1.725280 2.562581 2 9 0 -3.568310 -1.137906 1.735113 3 9 0 -7.012929 -1.108657 -1.431282 4 8 0 -0.873348 0.282091 -1.262327 5 7 0 -2.124184 2.041026 0.722968 6 7 0 1.548617 -1.019409 0.232005 7 7 0 -1.815333 2.739455 -0.392073 8 7 0 -3.472926 3.766006 0.739241 9 7 0 8.653307 0.950010 -1.666303 10 6 0 -1.560592 -0.213528 -0.140322 11 6 0 -0.888100 -1.565924 0.257904 12 6 0 -1.434551 0.800944 1.021063 13 6 0 -3.038372 -0.459534 -0.475442 14 6 0 -0.808391 -2.520403 -0.936753 15 6 0 0.477337 -1.387954 0.867562 16 6 0 -3.968949 -0.905198 0.464868 17 6 0 -3.520569 -0.246707 -1.769262 18 6 0 2.651042 -0.972951 1.056796 19 6 0 -5.304968 -1.130688 0.175838 20 6 0 -4.853016 -0.459121 -2.110730 21 6 0 -3.113336 2.664748 1.381305 22 6 0 2.404065 -1.325571 2.361397 23 6 0 -5.724149 -0.898084 -1.125744 24 6 0 3.946688 -0.565919 0.493542 25 6 0 -2.654556 3.761701 -0.338851 26 6 0 5.115284 -0.538464 1.270822 27 6 0 4.026701 -0.192316 -0.856636 28 6 0 6.325796 -0.149954 0.721438 29 6 0 5.232262 0.197940 -1.417865 30 6 0 6.391827 0.221722 -0.630075 31 6 0 7.638222 0.623083 -1.201347 32 1 0 -1.528958 -2.013032 1.023784 33 1 0 -0.375998 1.023896 1.177115 34 1 0 -1.856469 0.404080 1.944237 35 1 0 -0.154872 -2.109950 -1.707895 36 1 0 -1.800277 -2.684239 -1.365684 37 1 0 -0.408336 -3.486284 -0.617440 38 1 0 -1.068805 1.237954 -1.320613 39 1 0 -2.817000 0.088238 -2.522963 40 1 0 -5.989568 -1.475159 0.941665 41 1 0 -5.213678 -0.290463 -3.119117 42 1 0 -3.527469 2.291978 2.307826 43 1 0 3.087479 -1.372340 3.197137 44 1 0 -2.667036 4.525947 -1.103973 45 1 0 5.086735 -0.824764 2.316868 46 1 0 3.125412 -0.212233 -1.458703 47 1 0 7.222277 -0.133214 1.331922 48 1 0 5.282001 0.485244 -2.462818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437479 0.000000 3 F 8.753221 4.678923 0.000000 4 O 4.615179 4.273623 6.297395 0.000000 5 N 5.083237 3.635319 6.201703 2.932548 0.000000 6 N 2.562245 5.334446 8.722073 3.129352 4.805910 7 N 5.937417 4.757287 6.550032 2.771879 1.351484 8 N 7.164168 5.004918 6.403525 4.785576 2.189731 9 N 9.352957 12.856785 15.802667 9.558580 11.092937 10 C 3.864874 2.898735 5.674136 1.406000 2.479097 11 C 2.832933 3.090125 6.369927 2.393006 3.841130 12 C 3.679305 2.970174 6.385834 2.407909 1.449917 13 C 5.019510 2.372251 4.139093 2.420026 2.919714 14 C 3.912939 4.082562 6.382309 2.822090 5.029177 15 C 1.749884 4.145169 7.840074 3.024868 4.306591 16 C 5.230334 1.352105 3.592018 3.738396 3.485687 17 C 6.261179 3.616236 3.612999 2.746706 3.659894 18 C 2.537975 6.258407 9.980044 4.401680 5.656703 19 C 6.536968 2.333961 2.345304 4.868626 4.525098 20 C 7.406388 4.111172 2.355583 4.136054 4.661234 21 C 5.967025 3.846083 6.111960 4.205162 1.341960 22 C 1.711995 6.008054 10.154371 5.143675 5.875668 23 C 7.498210 3.590217 1.341137 4.994171 5.001585 24 C 3.979160 7.638316 11.140589 5.199514 6.610922 25 C 7.080049 5.398372 6.626403 4.016615 2.090329 26 C 4.703087 8.716633 12.438651 6.553920 7.704792 27 C 4.976686 8.080563 11.092490 4.939648 6.731742 28 C 6.078097 9.994844 13.545291 7.479951 8.729408 29 C 6.294376 9.443295 12.314710 6.108170 7.880192 30 C 6.767287 10.327004 13.494418 7.292883 8.812663 31 C 8.191930 11.717945 14.754932 8.518616 10.050778 32 H 2.766150 2.330406 6.076116 3.305105 4.108549 33 H 3.278557 3.895587 7.443142 2.597789 2.072910 34 H 3.423227 2.313407 6.345989 3.356108 2.059797 35 H 4.382535 4.944769 6.936285 2.537046 5.197874 36 H 4.781514 3.889991 5.445962 3.109501 5.176439 37 H 3.815638 4.586373 7.066547 3.851333 5.940706 38 H 5.212848 4.607569 6.391513 0.977381 2.436180 39 H 6.471972 4.494342 4.497793 2.324773 3.850902 40 H 6.937803 2.570174 2.610070 5.841337 5.229970 41 H 8.362104 5.195089 2.599141 4.755413 5.453662 42 H 5.874826 3.477610 6.139518 4.881598 2.131657 43 H 2.446144 6.818504 11.113507 6.189678 6.703284 44 H 8.013017 6.399370 7.123390 4.610065 3.131650 45 H 4.434502 8.680224 12.670087 7.039770 7.921530 46 H 4.908674 7.474171 10.177931 4.033980 6.115155 47 H 6.776358 10.844756 14.533681 8.511272 9.615326 48 H 7.117985 9.929010 12.440655 6.274613 8.211045 6 7 8 9 10 6 N 0.000000 7 N 5.082784 0.000000 8 N 6.955097 2.254172 0.000000 9 N 7.613068 10.696644 12.679195 0.000000 10 C 3.233458 2.974623 4.501926 10.392601 0.000000 11 C 2.497386 4.451800 5.944955 10.053404 1.561987 12 C 3.582679 2.428945 3.609153 10.440739 1.547208 13 C 4.674870 3.425829 4.418086 11.836398 1.535141 14 C 3.028938 5.383003 7.030479 10.104442 2.553778 15 C 1.299000 4.886565 6.494947 8.873164 2.558957 16 C 5.523658 4.319248 4.705472 12.934645 2.577760 17 C 5.504433 3.704274 4.732518 12.232988 2.548737 18 C 1.377600 5.985791 7.749938 6.865874 4.443836 19 C 6.854718 5.241954 5.258461 14.232225 3.868009 20 C 6.839827 4.734151 5.280027 13.586902 3.844851 21 C 6.052083 2.198923 1.324507 12.275265 3.607053 22 C 2.315133 6.473744 7.943209 7.775195 4.818065 23 C 7.399414 5.389694 5.504536 14.505823 4.332999 24 C 2.454547 6.701545 8.595150 5.395853 5.554826 25 C 6.391522 1.323675 1.353525 11.727553 4.127786 26 C 3.745873 7.844962 9.621247 4.833204 6.831122 27 C 2.830216 6.552897 8.628994 4.833834 5.633063 28 C 4.880260 8.710142 10.552252 3.511201 7.933586 29 C 4.215833 7.561755 9.652175 3.511535 6.924181 30 C 5.073487 8.587962 10.571202 2.592000 7.979365 31 C 6.468042 9.721300 11.709033 1.163384 9.297520 32 H 3.329515 4.967172 6.103872 10.940507 2.143446 33 H 2.961836 2.734443 4.159550 9.466722 2.161046 34 H 4.068497 3.303637 3.920140 11.126070 2.194167 35 H 2.802564 5.291999 7.178079 9.324650 2.833682 36 H 4.066861 5.510409 6.988142 11.071384 2.768280 37 H 3.261395 6.386725 7.989243 10.143677 3.502323 38 H 3.789090 1.916767 4.051400 9.732516 1.934358 39 H 5.279710 3.545840 4.959657 11.534490 2.710462 40 H 7.585220 6.079973 5.817584 15.069729 4.730565 41 H 7.582217 5.307157 5.862771 13.997954 4.714253 42 H 6.406322 3.228173 2.153182 12.882775 4.017412 43 H 3.359266 7.336679 8.688081 7.747567 5.838325 44 H 7.092780 2.103272 2.150444 11.885020 4.961397 45 H 4.111304 8.226820 9.840319 5.633464 7.113252 46 H 2.448736 5.853300 8.012203 5.652569 4.867932 47 H 5.846844 9.638609 11.399235 3.494364 8.905770 48 H 4.843987 7.729269 9.882577 3.495160 7.259707 11 12 13 14 15 11 C 0.000000 12 C 2.546190 0.000000 13 C 2.526967 2.529935 0.000000 14 C 1.531205 3.905952 3.071287 0.000000 15 C 1.505913 2.910352 3.876316 2.488190 0.000000 16 C 3.157693 3.105390 1.395984 3.816091 4.490509 17 C 3.574861 3.637988 1.397062 3.635750 4.923265 18 C 3.676326 4.454218 5.914455 4.282117 2.221043 19 C 4.439019 4.407463 2.451952 4.836152 5.829212 20 C 4.749315 4.804351 2.442765 4.688933 6.176214 21 C 4.910427 2.534139 3.635143 6.129596 5.438865 22 C 3.914180 4.588414 6.198209 4.756605 2.438794 23 C 5.074235 5.088824 2.797967 5.179991 6.532355 24 C 4.942744 5.577126 7.052752 5.336341 3.584973 25 C 5.644473 3.479061 4.240849 6.575002 6.146799 26 C 6.174326 6.690047 8.338931 6.625059 4.732316 27 C 5.223435 5.859829 7.080393 5.366985 4.123154 28 C 7.366148 7.824128 9.445422 7.698393 5.979839 29 C 6.586216 7.124491 8.350079 6.641562 5.508861 30 C 7.548610 8.019597 9.456039 7.710800 6.309926 31 C 8.922967 9.342695 10.755866 9.016474 7.720294 32 H 1.094156 2.815560 2.634267 2.149499 2.107213 33 H 2.795419 1.092975 3.466950 4.149392 2.577018 34 H 2.768099 1.089847 2.827997 4.236882 3.133251 35 H 2.167476 4.190238 3.543640 1.090972 2.748444 36 H 2.172264 4.239907 2.697169 1.093005 3.443147 37 H 2.164297 4.702992 4.012289 1.093128 2.718940 38 H 3.222747 2.410019 2.734040 3.786874 3.751541 39 H 3.766978 3.870302 2.131057 3.654529 4.952520 40 H 5.147888 5.092655 3.427717 5.609419 6.467917 41 H 5.633977 5.710872 3.427763 5.398324 7.034610 42 H 5.104102 2.873891 3.944188 6.409344 5.626254 43 H 4.947909 5.468749 7.200493 5.795248 3.498572 44 H 6.490779 4.462112 5.038647 7.289278 6.981995 45 H 6.362964 6.844648 8.599288 6.943613 4.864589 46 H 4.570284 5.288575 6.246614 4.590739 3.715660 47 H 8.305684 8.712632 10.423722 8.679700 6.876353 48 H 7.048387 7.572923 8.606444 6.961011 6.138819 16 17 18 19 20 16 C 0.000000 17 C 2.371917 0.000000 18 C 6.646748 6.826626 0.000000 19 C 1.385399 2.783687 8.006189 0.000000 20 C 2.759396 1.391810 8.161381 2.425625 0.000000 21 C 3.783708 4.309116 6.823944 4.545518 4.997935 22 C 6.662496 7.302574 1.373798 8.015226 8.568307 23 C 2.368718 2.386246 8.655225 1.387058 1.386276 24 C 7.922957 7.809105 1.470248 9.274322 9.177605 25 C 4.914625 4.343201 7.246664 5.587939 5.078200 26 C 9.127286 9.159978 2.511389 10.494350 10.526548 27 C 8.135416 7.602443 2.482550 9.435390 8.971806 28 C 10.325599 10.156961 3.780689 11.684785 11.536143 29 C 9.456420 8.771160 3.762662 10.739569 10.130381 30 C 10.479243 9.988632 4.273903 11.802267 11.362322 31 C 11.825326 11.207038 5.702500 13.133869 12.570966 32 H 2.737378 3.858436 4.307582 3.969357 4.825887 33 H 4.139806 4.492649 3.628340 5.471703 5.749170 34 H 2.892285 4.121023 4.795980 4.168320 5.115386 35 H 4.551869 3.847514 4.099932 5.570538 4.996006 36 H 3.349485 3.010622 5.348940 4.131909 3.850385 37 H 4.528947 4.637623 4.298803 5.491368 5.581111 38 H 4.023913 2.901147 4.937352 5.078868 4.221919 39 H 3.352765 1.084096 6.621200 3.867724 2.148231 40 H 2.152927 3.867063 8.655959 1.083434 3.411920 41 H 3.843462 2.165789 8.930726 3.401623 1.084143 42 H 3.716630 4.802876 7.099214 4.406759 5.371151 43 H 7.581339 8.342570 2.220596 8.922994 9.594732 44 H 5.801170 4.893808 7.949136 6.371352 5.535610 45 H 9.243473 9.545486 2.746332 10.614381 10.887423 46 H 7.383108 6.653322 2.670479 8.636352 8.008832 47 H 11.251279 11.182083 4.655861 12.619959 12.560684 48 H 9.802283 8.860136 4.629899 11.029853 10.185007 21 22 23 24 25 21 C 0.000000 22 C 6.879313 0.000000 23 C 5.078918 8.854985 0.000000 24 C 7.814683 2.538827 9.811091 0.000000 25 C 2.091106 7.665594 5.635175 7.937103 0.000000 26 C 8.830796 3.026483 11.107032 1.403758 9.025125 27 C 8.009452 3.777956 9.780062 1.403197 7.780845 28 C 9.871940 4.410387 12.213638 2.425926 9.852512 29 C 9.141635 4.960101 11.014969 2.426861 8.721615 30 C 10.018091 5.219700 12.177706 2.803853 9.718709 31 C 11.244309 6.624711 13.448890 4.232469 10.795189 32 H 4.951737 4.210758 4.843883 5.688409 6.039146 33 H 3.197985 3.827698 6.131874 4.656222 3.871118 34 H 2.647117 4.617128 5.106796 6.059872 4.138002 35 H 6.410414 4.870580 5.729255 4.904401 6.526790 36 H 6.154814 5.780450 4.317950 6.400907 6.582881 37 H 7.010506 4.631604 5.934224 5.359949 7.593181 38 H 3.676439 5.673596 5.125706 5.630301 3.138114 39 H 4.687167 7.288028 3.372917 7.434696 4.276806 40 H 5.060121 8.514171 2.162785 9.987829 6.339301 41 H 5.779144 9.441266 2.145535 9.850862 5.540669 42 H 1.081159 6.947851 5.176032 8.205013 3.150709 43 H 7.618755 1.080603 9.826343 2.949234 8.475409 44 H 3.136854 8.483226 6.226278 8.498264 1.081498 45 H 8.960644 2.729379 11.346020 2.165924 9.381690 46 H 7.434019 4.043888 8.882341 2.147289 7.103116 47 H 10.707751 5.069191 13.199814 3.408753 10.747730 48 H 9.487318 5.902086 11.173035 3.409995 8.845074 26 27 28 29 30 26 C 0.000000 27 C 2.414728 0.000000 28 C 1.384956 2.788898 0.000000 29 C 2.790164 1.385877 2.427646 0.000000 30 C 2.412645 2.411758 1.403243 1.402059 0.000000 31 C 3.718337 3.718439 2.452988 2.452809 1.428616 32 H 6.810384 6.141363 8.078344 7.520913 8.394534 33 H 5.709985 4.999908 6.819063 6.234477 7.050736 34 H 7.067335 6.543109 8.291662 7.848333 8.642611 35 H 6.254348 4.678409 7.193212 5.867852 7.032613 36 H 7.705874 6.357868 8.764231 7.600413 8.723319 37 H 6.539539 5.529647 7.633625 6.784581 7.745430 38 H 6.936437 5.312733 7.795922 6.387060 7.561124 39 H 8.815140 7.049227 9.704308 8.125509 9.402305 40 H 11.149148 10.256960 12.388417 11.588620 12.595583 41 H 11.225887 9.513835 12.162610 10.594832 11.880463 42 H 9.153358 8.558681 10.274556 9.746725 10.550339 43 H 2.918566 4.325237 4.255586 5.325797 5.301632 44 H 9.583966 8.193247 10.298893 9.012717 10.040613 45 H 1.084894 3.405113 2.129798 3.874963 3.388639 46 H 3.393572 1.084068 3.872900 2.146795 3.397707 47 H 2.146481 3.873627 1.084735 3.410448 2.159876 48 H 3.875029 2.148182 3.410641 1.084871 2.158727 31 32 33 34 35 31 C 0.000000 32 H 9.794769 0.000000 33 H 8.369317 3.252039 0.000000 34 H 10.004590 2.607091 1.778888 0.000000 35 H 8.273958 3.059343 4.265345 4.749089 0.000000 36 H 10.002532 2.496736 4.716425 4.527300 1.776028 37 H 9.054002 2.473839 4.854194 4.877931 1.774156 38 H 8.729526 4.034457 2.600855 3.460492 3.491951 39 H 10.551986 4.319005 4.530400 4.580202 3.547294 40 H 13.953917 4.493673 6.149218 4.649645 6.439473 41 H 13.026271 5.805862 6.602143 6.114802 5.558201 42 H 11.822528 4.916902 3.580267 2.547273 6.846708 43 H 6.636086 5.142513 4.670986 5.400745 5.925897 44 H 11.019989 6.969994 4.766191 5.190221 7.121153 45 H 4.580851 6.844811 5.878609 7.060949 6.732375 46 H 4.596678 5.573937 4.553617 6.064568 3.797852 47 H 2.676276 8.956159 7.687435 9.115221 8.220116 48 H 2.676208 8.049034 6.749238 8.389665 6.071616 36 37 38 39 40 36 H 0.000000 37 H 1.772185 0.000000 38 H 3.990073 4.821731 0.000000 39 H 3.171695 4.712736 2.413230 0.000000 40 H 4.933142 6.133969 6.057458 4.951065 0.000000 41 H 4.522831 6.289910 4.769764 2.498575 4.300635 42 H 6.421885 7.188497 4.507945 5.357030 4.703154 43 H 6.813998 5.589319 6.670712 8.349593 9.353637 44 H 7.266812 8.338722 3.662263 4.661468 7.158012 45 H 8.028061 6.774191 7.441556 9.312710 11.180282 46 H 5.511975 4.890246 4.439996 6.044435 9.509974 47 H 9.756602 8.559752 8.812383 10.756220 13.285555 48 H 7.836325 7.180417 6.496456 8.108949 11.936581 41 42 43 44 45 41 H 0.000000 42 H 6.242116 0.000000 43 H 10.486884 7.614173 0.000000 44 H 5.808958 4.167894 9.295363 0.000000 45 H 11.659071 9.160714 2.252051 10.022636 0.000000 46 H 8.503147 8.044790 4.798347 7.491904 4.298480 47 H 13.209446 11.063046 4.702235 11.199995 2.451306 48 H 10.544749 10.179887 6.348357 9.020029 4.959804 46 47 48 46 H 0.000000 47 H 4.957635 0.000000 48 H 2.479032 4.306649 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738827 0.0623991 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 3090.4791754390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000033 -0.000301 0.000110 Rot= 1.000000 -0.000226 -0.000024 0.000038 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2950. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3127 1668. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2062. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3535 230. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944224 A.U. after 7 cycles NFock= 7 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 -0.000000106 -0.000008399 0.000031207 2 9 0.000007224 -0.000008526 0.000002865 3 9 0.000056237 0.000006467 0.000016201 4 8 0.000029449 -0.000003060 0.000015135 5 7 0.000066677 -0.000051132 -0.000051884 6 7 0.000007124 0.000002555 -0.000039866 7 7 0.000016241 -0.000022823 0.000009426 8 7 -0.000049945 -0.000005909 0.000022212 9 7 0.000034328 0.000015883 -0.000022897 10 6 -0.000022133 0.000059080 -0.000033145 11 6 0.000001938 -0.000054433 -0.000001815 12 6 -0.000012881 0.000017769 0.000049592 13 6 0.000010676 -0.000005800 0.000026479 14 6 0.000005208 -0.000002542 -0.000017796 15 6 -0.000014743 0.000005317 0.000009103 16 6 -0.000047694 0.000001385 -0.000028644 17 6 -0.000019058 -0.000009021 -0.000021106 18 6 -0.000032180 -0.000018746 -0.000003544 19 6 0.000075964 -0.000002115 0.000057627 20 6 0.000026728 0.000008322 0.000008412 21 6 -0.000031968 0.000064812 0.000004157 22 6 0.000021961 0.000009156 -0.000004094 23 6 -0.000094970 -0.000001281 -0.000054904 24 6 0.000017221 0.000009468 0.000008876 25 6 0.000002841 -0.000008947 0.000049566 26 6 0.000007629 -0.000015665 0.000033022 27 6 0.000002419 0.000010388 -0.000043531 28 6 0.000034203 -0.000000653 0.000024277 29 6 -0.000021562 0.000002637 -0.000015913 30 6 0.000002407 0.000008302 -0.000022319 31 6 -0.000057790 -0.000022872 0.000044758 32 1 -0.000010113 0.000015966 -0.000010571 33 1 0.000002136 -0.000012992 -0.000006868 34 1 0.000009227 0.000012958 -0.000008970 35 1 0.000005002 0.000004108 -0.000005797 36 1 0.000010886 0.000006364 0.000005257 37 1 -0.000004813 0.000009527 0.000001135 38 1 -0.000025243 -0.000015945 -0.000000118 39 1 0.000001271 0.000005590 0.000003885 40 1 -0.000015219 -0.000002121 -0.000008462 41 1 -0.000007241 0.000003600 -0.000005077 42 1 0.000012075 -0.000003485 -0.000005013 43 1 0.000009927 0.000000800 -0.000004727 44 1 0.000004178 -0.000006977 0.000007777 45 1 -0.000022262 -0.000001889 -0.000014383 46 1 0.000009704 0.000002487 0.000004904 47 1 -0.000000332 -0.000000382 -0.000003981 48 1 -0.000000628 0.000002774 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094970 RMS 0.000024731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064336 RMS 0.000014966 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= -1.33D-07 DEPred=-1.16D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.49D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00018 0.00170 0.00341 0.00417 0.00614 Eigenvalues --- 0.00795 0.00967 0.01282 0.01377 0.01487 Eigenvalues --- 0.01752 0.01782 0.01829 0.02007 0.02049 Eigenvalues --- 0.02063 0.02125 0.02131 0.02161 0.02169 Eigenvalues --- 0.02172 0.02175 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02280 Eigenvalues --- 0.02421 0.02457 0.02506 0.02849 0.03568 Eigenvalues --- 0.03873 0.04829 0.04881 0.05047 0.05375 Eigenvalues --- 0.05585 0.05615 0.05682 0.05953 0.05987 Eigenvalues --- 0.06701 0.07949 0.08754 0.09358 0.12689 Eigenvalues --- 0.14858 0.15545 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16040 Eigenvalues --- 0.16091 0.16125 0.16191 0.16348 0.17091 Eigenvalues --- 0.17534 0.18658 0.19663 0.21907 0.22090 Eigenvalues --- 0.22530 0.22743 0.23450 0.23922 0.24037 Eigenvalues --- 0.24370 0.24740 0.24831 0.24958 0.25009 Eigenvalues --- 0.25024 0.25466 0.25796 0.26165 0.26278 Eigenvalues --- 0.27400 0.28015 0.29113 0.29660 0.30887 Eigenvalues --- 0.31884 0.32604 0.33343 0.34192 0.34436 Eigenvalues --- 0.34473 0.34515 0.34611 0.34807 0.35240 Eigenvalues --- 0.35400 0.35402 0.35478 0.35483 0.35535 Eigenvalues --- 0.35604 0.35687 0.35891 0.35949 0.36142 Eigenvalues --- 0.37355 0.40219 0.41543 0.41767 0.42339 Eigenvalues --- 0.42833 0.43817 0.45182 0.45527 0.46266 Eigenvalues --- 0.46594 0.46714 0.47344 0.47516 0.47606 Eigenvalues --- 0.47959 0.48872 0.49063 0.51087 0.52195 Eigenvalues --- 0.53282 0.53977 0.55762 0.57940 0.62037 Eigenvalues --- 0.63888 0.76103 1.28965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.05410614D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06090 -0.03113 0.20337 -0.23314 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00247440 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30680 0.00003 -0.00005 -0.00006 -0.00011 3.30669 R2 3.23520 0.00001 0.00000 0.00007 0.00007 3.23527 R3 2.55511 0.00001 -0.00001 -0.00000 -0.00002 2.55509 R4 2.53438 -0.00006 0.00002 -0.00005 -0.00004 2.53434 R5 2.65696 -0.00002 0.00002 0.00002 0.00004 2.65700 R6 1.84698 -0.00001 0.00001 -0.00000 0.00000 1.84699 R7 2.55393 -0.00004 0.00002 0.00001 0.00003 2.55396 R8 2.73995 -0.00004 0.00001 -0.00005 -0.00005 2.73990 R9 2.53594 0.00006 -0.00001 0.00004 0.00003 2.53597 R10 2.45475 0.00002 0.00000 0.00003 0.00003 2.45479 R11 2.60329 -0.00000 -0.00000 -0.00004 -0.00004 2.60324 R12 2.50138 0.00002 0.00000 0.00002 0.00003 2.50141 R13 2.50296 -0.00003 0.00000 -0.00004 -0.00003 2.50292 R14 2.55779 0.00001 -0.00001 -0.00003 -0.00004 2.55775 R15 2.19848 0.00004 -0.00001 0.00000 -0.00000 2.19847 R16 2.95173 0.00002 -0.00002 0.00005 0.00004 2.95176 R17 2.92380 0.00002 -0.00000 0.00004 0.00004 2.92384 R18 2.90100 0.00001 0.00001 0.00002 0.00003 2.90102 R19 2.89356 -0.00000 0.00001 0.00002 0.00003 2.89358 R20 2.84576 -0.00000 0.00001 0.00002 0.00003 2.84579 R21 2.06766 -0.00001 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05951 -0.00002 0.00001 -0.00001 -0.00001 2.05951 R24 2.63803 -0.00000 0.00002 0.00004 0.00006 2.63809 R25 2.64006 0.00002 -0.00002 -0.00002 -0.00004 2.64003 R26 2.06164 0.00001 -0.00000 -0.00000 -0.00001 2.06163 R27 2.06548 -0.00001 0.00000 -0.00002 -0.00001 2.06547 R28 2.06571 -0.00001 0.00000 -0.00001 -0.00001 2.06570 R29 2.61802 -0.00004 0.00000 -0.00006 -0.00006 2.61797 R30 2.63014 -0.00001 0.00001 0.00002 0.00003 2.63017 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59610 -0.00001 0.00001 -0.00001 0.00000 2.59611 R33 2.77837 0.00000 0.00002 0.00003 0.00004 2.77841 R34 2.62116 0.00004 -0.00000 0.00007 0.00006 2.62123 R35 2.04739 0.00000 -0.00000 0.00001 0.00001 2.04740 R36 2.61968 0.00001 -0.00001 -0.00003 -0.00004 2.61964 R37 2.04873 0.00001 -0.00000 0.00001 0.00001 2.04874 R38 2.04309 -0.00001 0.00000 -0.00000 -0.00000 2.04309 R39 2.04204 0.00000 -0.00001 0.00001 -0.00000 2.04204 R40 2.65272 0.00000 0.00001 -0.00002 -0.00001 2.65271 R41 2.65166 0.00003 0.00000 0.00003 0.00003 2.65169 R42 2.04374 -0.00001 0.00000 -0.00000 0.00000 2.04374 R43 2.61719 0.00001 -0.00001 -0.00002 -0.00003 2.61716 R44 2.05015 -0.00001 0.00001 0.00000 0.00001 2.05016 R45 2.61893 -0.00002 0.00000 -0.00002 -0.00002 2.61891 R46 2.04859 -0.00001 -0.00000 -0.00002 -0.00002 2.04857 R47 2.65175 0.00002 0.00000 0.00003 0.00003 2.65178 R48 2.04985 -0.00000 0.00000 0.00001 0.00001 2.04986 R49 2.64951 0.00002 -0.00001 0.00001 -0.00000 2.64951 R50 2.05011 0.00000 0.00000 0.00001 0.00001 2.05012 R51 2.69969 -0.00003 0.00000 -0.00002 -0.00002 2.69967 A1 1.56324 -0.00001 0.00001 0.00001 0.00002 1.56326 A2 1.86981 -0.00003 0.00001 -0.00010 -0.00009 1.86972 A3 2.09778 0.00002 -0.00001 0.00004 0.00003 2.09780 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27477 -0.00001 0.00001 -0.00004 -0.00003 2.27473 A6 1.95692 -0.00002 0.00001 -0.00004 -0.00003 1.95689 A7 1.79368 -0.00002 0.00000 -0.00003 -0.00002 1.79365 A8 1.79191 -0.00004 0.00002 0.00000 0.00002 1.79194 A9 1.87361 0.00001 -0.00000 -0.00002 -0.00003 1.87359 A10 1.90505 0.00001 -0.00000 -0.00007 -0.00007 1.90498 A11 1.93137 -0.00001 -0.00000 0.00004 0.00004 1.93141 A12 1.91905 -0.00002 0.00001 -0.00002 -0.00001 1.91904 A13 1.90854 -0.00001 0.00002 -0.00002 0.00000 1.90854 A14 1.92554 0.00002 -0.00002 0.00008 0.00006 1.92561 A15 1.94251 0.00002 -0.00001 0.00003 0.00002 1.94253 A16 1.97280 -0.00001 0.00003 -0.00006 -0.00004 1.97277 A17 1.85468 -0.00002 0.00002 -0.00007 -0.00005 1.85464 A18 1.92019 -0.00002 0.00002 0.00000 0.00002 1.92022 A19 1.89852 0.00001 -0.00002 0.00008 0.00006 1.89858 A20 1.87128 0.00002 -0.00005 0.00002 -0.00003 1.87126 A21 1.94735 0.00000 0.00002 0.00000 0.00002 1.94737 A22 1.89183 0.00001 -0.00001 0.00005 0.00004 1.89187 A23 1.87702 -0.00001 -0.00001 -0.00003 -0.00004 1.87698 A24 1.89634 -0.00001 0.00001 -0.00010 -0.00009 1.89624 A25 1.94500 0.00001 -0.00001 0.00006 0.00005 1.94506 A26 1.90528 0.00000 0.00000 0.00002 0.00002 1.90530 A27 2.14816 0.00001 -0.00002 -0.00005 -0.00007 2.14809 A28 2.10599 -0.00000 0.00001 0.00003 0.00004 2.10603 A29 2.02902 -0.00000 0.00001 0.00002 0.00003 2.02905 A30 1.92638 0.00000 -0.00000 -0.00004 -0.00004 1.92634 A31 1.93090 -0.00000 -0.00001 -0.00002 -0.00002 1.93088 A32 1.91977 -0.00001 0.00001 -0.00002 -0.00001 1.91976 A33 1.89929 0.00000 -0.00001 0.00002 0.00002 1.89930 A34 1.89619 0.00000 0.00001 0.00004 0.00004 1.89623 A35 1.89052 0.00001 0.00000 0.00002 0.00002 1.89053 A36 1.98162 0.00001 -0.00000 0.00002 0.00002 1.98164 A37 2.10769 0.00003 -0.00004 0.00009 0.00006 2.10775 A38 2.19348 -0.00004 0.00004 -0.00011 -0.00008 2.19341 A39 2.08314 -0.00001 0.00001 -0.00001 -0.00001 2.08313 A40 2.04174 0.00000 0.00001 0.00004 0.00004 2.04179 A41 2.15830 0.00001 -0.00001 -0.00002 -0.00004 2.15826 A42 2.13458 0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00001 -0.00001 -0.00003 -0.00004 2.05657 A44 2.09197 0.00000 0.00001 0.00004 0.00004 2.09201 A45 1.99988 0.00002 -0.00002 0.00006 0.00005 1.99993 A46 2.07737 0.00004 -0.00001 0.00011 0.00010 2.07747 A47 2.20594 -0.00006 0.00002 -0.00017 -0.00015 2.20579 A48 2.04869 0.00000 -0.00000 0.00002 0.00002 2.04871 A49 2.11022 0.00001 -0.00001 0.00007 0.00006 2.11028 A50 2.12428 -0.00002 0.00001 -0.00009 -0.00008 2.12420 A51 2.06644 -0.00000 -0.00001 -0.00000 -0.00001 2.06643 A52 2.12109 0.00000 -0.00000 0.00002 0.00002 2.12110 A53 2.09565 -0.00000 0.00001 -0.00001 -0.00001 2.09565 A54 1.92703 0.00003 -0.00001 0.00000 -0.00001 1.92702 A55 2.14421 -0.00002 0.00003 0.00001 0.00003 2.14424 A56 2.21193 -0.00000 -0.00001 -0.00001 -0.00003 2.21190 A57 1.92309 0.00001 -0.00001 -0.00006 -0.00006 1.92303 A58 2.10535 0.00001 -0.00003 0.00010 0.00007 2.10542 A59 2.25474 -0.00001 0.00004 -0.00004 -0.00000 2.25474 A60 2.06902 0.00000 -0.00001 -0.00003 -0.00004 2.06898 A61 2.08485 0.00001 -0.00000 0.00004 0.00003 2.08488 A62 2.12932 -0.00001 0.00001 -0.00001 0.00000 2.12932 A63 2.12575 -0.00006 0.00003 -0.00015 -0.00012 2.12562 A64 2.08586 0.00004 -0.00000 0.00009 0.00008 2.08594 A65 2.07158 0.00002 -0.00003 0.00006 0.00004 2.07162 A66 2.00184 0.00004 -0.00001 0.00002 0.00001 2.00185 A67 2.12305 -0.00003 0.00001 -0.00005 -0.00004 2.12301 A68 2.15829 -0.00001 0.00001 0.00003 0.00003 2.15832 A69 2.11001 -0.00001 0.00001 -0.00001 -0.00000 2.11000 A70 2.10229 -0.00002 0.00005 -0.00011 -0.00006 2.10222 A71 2.07089 0.00003 -0.00005 0.00012 0.00007 2.07096 A72 2.11092 -0.00001 0.00001 -0.00006 -0.00005 2.11087 A73 2.07384 0.00001 0.00000 0.00003 0.00003 2.07387 A74 2.09843 0.00001 -0.00001 0.00003 0.00002 2.09845 A75 2.09150 -0.00002 0.00002 -0.00003 -0.00002 2.09148 A76 2.09836 0.00001 -0.00001 0.00004 0.00003 2.09839 A77 2.09332 0.00001 -0.00000 -0.00001 -0.00001 2.09331 A78 2.09056 -0.00001 0.00001 0.00001 0.00002 2.09058 A79 2.09962 0.00000 -0.00002 -0.00000 -0.00002 2.09960 A80 2.09301 0.00000 0.00001 -0.00001 -0.00000 2.09300 A81 2.09181 0.00003 -0.00002 0.00003 0.00001 2.09182 A82 2.09509 -0.00002 0.00002 -0.00002 -0.00001 2.09508 A83 2.09629 -0.00001 0.00001 -0.00001 0.00000 2.09629 A84 3.14137 0.00001 -0.00000 0.00007 0.00007 3.14144 A85 3.14146 -0.00000 0.00002 -0.00001 0.00001 3.14147 D1 0.00685 0.00000 0.00000 0.00002 0.00003 0.00687 D2 3.12030 0.00000 0.00004 0.00005 0.00009 3.12039 D3 -0.00354 -0.00000 0.00005 -0.00008 -0.00003 -0.00356 D4 3.13899 -0.00000 0.00037 0.00002 0.00039 3.13938 D5 -2.80252 -0.00001 0.00005 -0.00076 -0.00071 -2.80323 D6 -0.72311 -0.00003 0.00006 -0.00084 -0.00077 -0.72388 D7 1.39914 -0.00000 0.00004 -0.00075 -0.00072 1.39842 D8 3.11438 -0.00000 -0.00007 -0.00027 -0.00035 3.11403 D9 -0.00131 -0.00000 0.00001 0.00003 0.00004 -0.00127 D10 -0.98141 0.00000 -0.00005 0.00004 -0.00001 -0.98142 D11 1.10598 -0.00001 -0.00003 -0.00005 -0.00009 1.10590 D12 -3.11941 -0.00001 -0.00004 -0.00002 -0.00006 -3.11947 D13 2.12814 0.00000 -0.00016 -0.00033 -0.00049 2.12764 D14 -2.06766 -0.00001 -0.00014 -0.00042 -0.00057 -2.06822 D15 -0.00986 -0.00001 -0.00015 -0.00039 -0.00054 -0.01040 D16 -0.00378 0.00001 -0.00002 0.00002 0.00000 -0.00378 D17 -3.13851 0.00000 0.00002 0.00007 0.00009 -3.13842 D18 -3.11600 0.00001 0.00008 0.00036 0.00044 -3.11556 D19 0.03246 0.00000 0.00012 0.00041 0.00053 0.03299 D20 -0.00810 0.00000 -0.00006 0.00004 -0.00002 -0.00812 D21 -3.11993 0.00000 -0.00009 0.00000 -0.00008 -3.12001 D22 0.00538 -0.00000 0.00010 -0.00010 -0.00001 0.00538 D23 -3.13600 -0.00000 -0.00010 -0.00013 -0.00023 -3.13623 D24 0.00606 -0.00001 -0.00000 -0.00007 -0.00007 0.00600 D25 -3.14027 0.00000 -0.00001 -0.00000 -0.00001 -3.14028 D26 0.00695 -0.00001 0.00002 -0.00006 -0.00004 0.00691 D27 3.14135 -0.00000 -0.00003 -0.00011 -0.00014 3.14121 D28 -0.00826 0.00001 -0.00001 0.00008 0.00007 -0.00819 D29 3.13818 0.00000 -0.00000 0.00001 0.00001 3.13819 D30 -0.92300 0.00001 0.00011 -0.00007 0.00004 -0.92296 D31 1.24822 -0.00000 0.00016 -0.00009 0.00007 1.24829 D32 -2.98721 -0.00000 0.00013 -0.00014 -0.00001 -2.98722 D33 -2.99340 0.00001 0.00011 0.00003 0.00014 -2.99326 D34 -0.82219 -0.00000 0.00016 0.00001 0.00017 -0.82202 D35 1.22558 0.00000 0.00013 -0.00004 0.00009 1.22566 D36 1.17311 0.00000 0.00012 -0.00004 0.00007 1.17318 D37 -2.93885 -0.00001 0.00016 -0.00007 0.00010 -2.93876 D38 -0.89109 -0.00001 0.00013 -0.00012 0.00001 -0.89108 D39 1.15640 0.00001 0.00000 0.00035 0.00035 1.15675 D40 -0.92832 0.00000 -0.00001 0.00035 0.00034 -0.92798 D41 -3.02827 0.00000 -0.00000 0.00035 0.00035 -3.02792 D42 -3.07582 0.00001 0.00000 0.00027 0.00027 -3.07555 D43 1.12264 0.00000 -0.00001 0.00027 0.00026 1.12290 D44 -0.97731 0.00000 -0.00000 0.00027 0.00027 -0.97704 D45 -0.96937 -0.00000 0.00002 0.00029 0.00031 -0.96906 D46 -3.05409 -0.00001 0.00001 0.00029 0.00030 -3.05379 D47 1.12914 -0.00001 0.00001 0.00029 0.00030 1.12945 D48 -3.09944 -0.00001 0.00004 0.00008 0.00012 -3.09932 D49 0.04690 -0.00000 -0.00002 0.00013 0.00011 0.04701 D50 1.12342 -0.00001 0.00004 0.00009 0.00013 1.12355 D51 -2.01343 -0.00001 -0.00002 0.00014 0.00012 -2.01330 D52 -0.98931 0.00001 0.00002 0.00007 0.00010 -0.98921 D53 2.15703 0.00001 -0.00003 0.00012 0.00009 2.15712 D54 1.12766 0.00000 0.00007 0.00029 0.00036 1.12802 D55 -0.97548 -0.00000 0.00009 0.00029 0.00038 -0.97511 D56 -3.06341 0.00000 0.00008 0.00029 0.00038 -3.06304 D57 -1.07293 0.00001 0.00002 0.00034 0.00036 -1.07256 D58 3.10711 0.00001 0.00004 0.00035 0.00039 3.10749 D59 1.01918 0.00001 0.00004 0.00035 0.00039 1.01956 D60 -3.11790 -0.00000 0.00008 0.00027 0.00035 -3.11755 D61 1.06214 -0.00001 0.00009 0.00028 0.00037 1.06251 D62 -1.02579 -0.00000 0.00009 0.00028 0.00037 -1.02542 D63 1.93436 -0.00002 0.00015 -0.00108 -0.00093 1.93343 D64 -1.23899 -0.00002 0.00019 -0.00105 -0.00086 -1.23985 D65 -2.16548 -0.00001 0.00018 -0.00109 -0.00090 -2.16638 D66 0.94435 -0.00001 0.00022 -0.00105 -0.00083 0.94352 D67 -0.10362 -0.00000 0.00015 -0.00098 -0.00083 -0.10445 D68 3.00621 -0.00000 0.00018 -0.00094 -0.00076 3.00545 D69 -0.00126 -0.00000 -0.00003 0.00001 -0.00001 -0.00128 D70 3.14123 0.00000 -0.00005 0.00004 -0.00001 3.14123 D71 3.13578 -0.00001 0.00003 -0.00004 -0.00001 3.13577 D72 -0.00491 -0.00000 0.00001 -0.00001 0.00000 -0.00491 D73 3.14133 -0.00000 0.00004 -0.00004 0.00000 3.14133 D74 0.00808 -0.00000 0.00004 -0.00005 -0.00000 0.00808 D75 0.00417 0.00000 -0.00001 0.00001 -0.00000 0.00417 D76 -3.12908 0.00000 -0.00001 0.00000 -0.00001 -3.12909 D77 -3.13859 0.00000 -0.00002 0.00003 0.00001 -3.13858 D78 0.00304 0.00000 -0.00002 0.00001 -0.00001 0.00303 D79 0.00213 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 -0.00002 -0.00002 -3.13945 D81 -0.00077 -0.00000 0.00001 -0.00001 0.00001 -0.00076 D82 -3.14098 -0.00000 -0.00000 -0.00001 -0.00001 -3.14099 D83 3.13231 0.00000 0.00001 0.00000 0.00001 3.13233 D84 -0.00790 0.00000 -0.00000 0.00000 -0.00000 -0.00790 D85 -0.00013 0.00001 -0.00009 0.00012 0.00002 -0.00011 D86 3.14043 0.00000 -0.00045 0.00001 -0.00044 3.13999 D87 3.14123 0.00001 0.00012 0.00015 0.00027 3.14150 D88 -0.00140 0.00000 -0.00024 0.00004 -0.00020 -0.00159 D89 -3.10632 0.00000 -0.00330 0.00010 -0.00319 -3.10951 D90 0.03593 -0.00000 -0.00327 0.00004 -0.00323 0.03270 D91 0.03551 0.00000 -0.00352 0.00007 -0.00344 0.03207 D92 -3.10542 -0.00000 -0.00350 0.00001 -0.00348 -3.10890 D93 -3.14139 -0.00000 0.00001 -0.00001 0.00000 -3.14139 D94 0.00164 0.00000 -0.00000 0.00001 0.00001 0.00165 D95 0.00017 -0.00000 0.00001 0.00001 0.00002 0.00018 D96 -3.13998 0.00000 -0.00000 0.00002 0.00002 -3.13996 D97 3.14076 0.00000 -0.00001 0.00001 -0.00000 3.14076 D98 -0.00228 0.00000 -0.00000 -0.00000 -0.00001 -0.00229 D99 -0.00219 0.00000 -0.00000 0.00001 0.00001 -0.00218 D100 3.13795 -0.00000 0.00001 -0.00000 0.00001 3.13796 D101 -3.13991 -0.00000 -0.00018 -0.00003 -0.00021 -3.14012 D102 0.00424 -0.00000 -0.00043 -0.00005 -0.00047 0.00376 D103 0.00103 0.00000 -0.00020 0.00003 -0.00017 0.00086 D104 -3.13801 0.00000 -0.00045 0.00001 -0.00043 -3.13844 D105 3.14025 0.00000 0.00014 0.00005 0.00019 3.14043 D106 -0.00007 0.00000 0.00010 0.00003 0.00013 0.00006 D107 -0.00071 -0.00000 0.00016 -0.00001 0.00015 -0.00056 D108 -3.14102 -0.00000 0.00012 -0.00003 0.00009 -3.14093 D109 -0.00063 -0.00000 0.00010 -0.00003 0.00007 -0.00056 D110 -3.14104 -0.00000 -0.00003 -0.00002 -0.00005 -3.14109 D111 3.13845 0.00000 0.00035 -0.00001 0.00033 3.13878 D112 -0.00196 0.00000 0.00022 -0.00001 0.00021 -0.00174 D113 -0.00000 0.00000 -0.00003 -0.00000 -0.00003 -0.00004 D114 -3.14098 -0.00000 -0.00007 -0.00002 -0.00009 -3.14107 D115 3.14029 0.00000 0.00001 0.00001 0.00003 3.14032 D116 -0.00069 0.00000 -0.00003 0.00000 -0.00002 -0.00071 D117 -0.00009 0.00000 0.00004 0.00001 0.00004 -0.00005 D118 -3.14148 0.00000 -0.00003 0.00002 -0.00001 -3.14149 D119 3.14031 -0.00000 0.00016 0.00000 0.00016 3.14048 D120 -0.00107 0.00000 0.00010 0.00001 0.00011 -0.00096 D121 0.00041 0.00000 -0.00007 0.00001 -0.00006 0.00035 D122 -3.14139 -0.00000 -0.00001 -0.00000 -0.00001 -3.14140 D123 3.14139 0.00000 -0.00003 0.00002 -0.00001 3.14138 D124 -0.00041 0.00000 0.00003 0.00001 0.00004 -0.00037 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.016337 0.000006 NO RMS Displacement 0.002474 0.000004 NO Predicted change in Energy=-9.871806D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751521 -1.724218 2.562056 2 9 0 -3.568074 -1.138462 1.734743 3 9 0 -7.012886 -1.108690 -1.431415 4 8 0 -0.873523 0.283363 -1.262166 5 7 0 -2.124925 2.040919 0.724234 6 7 0 1.548860 -1.019093 0.231381 7 7 0 -1.816670 2.740095 -0.390522 8 7 0 -3.474917 3.764899 0.741418 9 7 0 8.654835 0.946955 -1.666202 10 6 0 -1.560683 -0.212974 -0.140399 11 6 0 -0.887875 -1.565442 0.257124 12 6 0 -1.434733 0.800974 1.021479 13 6 0 -3.038433 -0.459136 -0.475605 14 6 0 -0.807883 -2.519292 -0.938034 15 6 0 0.477493 -1.387420 0.866955 16 6 0 -3.968869 -0.905353 0.464629 17 6 0 -3.520729 -0.245913 -1.769303 18 6 0 2.651159 -0.972394 1.056288 19 6 0 -5.304825 -1.130989 0.175575 20 6 0 -4.853167 -0.458466 -2.110786 21 6 0 -3.114487 2.663626 1.382946 22 6 0 2.404065 -1.324574 2.360988 23 6 0 -5.724139 -0.897967 -1.125926 24 6 0 3.947029 -0.565860 0.493130 25 6 0 -2.656619 3.761732 -0.336706 26 6 0 5.114633 -0.534675 1.271751 27 6 0 4.028288 -0.196648 -0.858199 28 6 0 6.325460 -0.146975 0.722527 29 6 0 5.234185 0.192776 -1.419261 30 6 0 6.392788 0.220186 -0.630175 31 6 0 7.639512 0.620709 -1.201294 32 1 0 -1.528652 -2.013047 1.022781 33 1 0 -0.376202 1.024202 1.177284 34 1 0 -1.856227 0.403523 1.944590 35 1 0 -0.154141 -2.108414 -1.708756 36 1 0 -1.799661 -2.682830 -1.367306 37 1 0 -0.407967 -3.485355 -0.619122 38 1 0 -1.069761 1.239078 -1.320283 39 1 0 -2.817232 0.089466 -2.522881 40 1 0 -5.989374 -1.475902 0.941255 41 1 0 -5.213935 -0.289491 -3.119086 42 1 0 -3.528239 2.290204 2.309373 43 1 0 3.087484 -1.371421 3.196719 44 1 0 -2.669686 4.526325 -1.101471 45 1 0 5.084929 -0.817173 2.318802 46 1 0 3.127751 -0.219373 -1.461272 47 1 0 7.221183 -0.127272 1.334044 48 1 0 5.284934 0.476599 -2.465125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436942 0.000000 3 F 8.752868 4.678907 0.000000 4 O 4.614740 4.273600 6.297478 0.000000 5 N 5.082105 3.634869 6.201534 2.932712 0.000000 6 N 2.562225 5.334544 8.722179 3.129699 4.806586 7 N 5.936617 4.756824 6.549600 2.772152 1.351499 8 N 7.162954 5.003831 6.402367 4.785677 2.189722 9 N 9.352844 12.857483 15.803742 9.559979 11.095682 10 C 3.864377 2.898673 5.674111 1.406023 2.479112 11 C 2.832938 3.090167 6.369893 2.393017 3.841136 12 C 3.678270 2.970067 6.385867 2.407886 1.449892 13 C 5.019120 2.372265 4.139054 2.420087 2.919656 14 C 3.913376 4.082779 6.382420 2.822099 5.029241 15 C 1.749826 4.145075 7.840024 3.024883 4.306560 16 C 5.229897 1.352097 3.591986 3.738453 3.485405 17 C 6.260845 3.616245 3.612992 2.746820 3.660000 18 C 2.537952 6.258334 9.980031 4.401766 5.656969 19 C 6.536554 2.333959 2.345290 4.868668 4.524798 20 C 7.406086 4.111198 2.355572 4.136186 4.661284 21 C 5.965693 3.845176 6.111342 4.205258 1.341975 22 C 1.712030 6.007767 10.154205 5.143471 5.875139 23 C 7.497871 3.590248 1.341117 4.994255 5.001448 24 C 3.979136 7.638472 11.140838 5.199997 6.611908 25 C 7.079116 5.397550 6.625440 4.016835 2.090332 26 C 4.702834 8.715980 12.438380 6.553467 7.703548 27 C 4.976828 8.081775 11.093598 4.941796 6.735936 28 C 6.077858 9.994481 13.545325 7.479944 8.729026 29 C 6.294444 9.444559 12.316035 6.110400 7.884587 30 C 6.767196 10.327513 13.495183 7.294016 8.814813 31 C 8.191819 11.718574 14.755898 8.519933 10.053302 32 H 2.766221 2.330457 6.075998 3.305098 4.108444 33 H 3.277677 3.895628 7.443125 2.597516 2.072920 34 H 3.421826 2.313476 6.346284 3.356104 2.059741 35 H 4.382655 4.945041 6.936767 2.537232 5.198115 36 H 4.781982 3.890381 5.446075 3.109194 5.176306 37 H 3.816530 4.586378 7.066351 3.851426 5.940729 38 H 5.212556 4.607326 6.391017 0.977384 2.436467 39 H 6.471633 4.494322 4.497820 2.324866 3.851132 40 H 6.937458 2.570250 2.609977 5.841405 5.229637 41 H 8.361847 5.195120 2.599143 4.755575 5.453797 42 H 5.873311 3.476714 6.139115 4.881683 2.131690 43 H 2.446219 6.818218 11.113330 6.189470 6.702719 44 H 8.012202 6.398518 7.122194 4.610288 3.131646 45 H 4.433997 8.678641 12.669105 7.038299 7.917912 46 H 4.908991 7.476182 10.179601 4.037645 6.121761 47 H 6.776044 10.843944 14.533398 8.510769 9.613670 48 H 7.118144 9.930914 12.442590 6.277821 8.217366 6 7 8 9 10 6 N 0.000000 7 N 5.083803 0.000000 8 N 6.955937 2.254173 0.000000 9 N 7.613215 10.700240 12.683388 0.000000 10 C 3.233776 2.974678 4.501708 10.393763 0.000000 11 C 2.497367 4.451938 5.944735 10.053588 1.562007 12 C 3.583116 2.428954 3.609106 10.442428 1.547229 13 C 4.675109 3.425642 4.417481 11.837530 1.535156 14 C 3.028592 5.383175 7.030270 10.103867 2.553827 15 C 1.299018 4.886800 6.494898 8.873281 2.558955 16 C 5.523828 4.318858 4.704451 12.935585 2.577752 17 C 5.504660 3.704199 4.732064 12.234293 2.548763 18 C 1.377576 5.986429 7.750478 6.865855 4.443917 19 C 6.854826 5.241467 5.257230 14.233134 3.867970 20 C 6.840029 4.733963 5.279342 13.588192 3.844885 21 C 6.052712 2.198946 1.324489 12.278485 3.606898 22 C 2.315150 6.473558 7.942807 7.774974 4.817865 23 C 7.399559 5.389306 5.503480 14.506913 4.332994 24 C 2.454618 6.703015 8.596651 5.395809 5.555248 25 C 6.392579 1.323689 1.353505 11.731987 4.127699 26 C 3.745900 7.844121 9.620185 4.833200 6.830630 27 C 2.830400 6.557951 8.634276 4.833800 5.634901 28 C 4.880340 8.710244 10.552276 3.511224 7.933490 29 C 4.216025 7.567146 9.658006 3.511496 6.926064 30 C 5.073630 8.590843 10.574397 2.591988 7.980301 31 C 6.468195 9.724635 11.712839 1.163381 9.298608 32 H 3.329465 4.967166 6.103423 10.940550 2.143426 33 H 2.962373 2.734457 4.159740 9.468422 2.160993 34 H 4.068604 3.303617 3.920030 11.127244 2.194219 35 H 2.801958 5.292427 7.178211 9.323901 2.833866 36 H 4.066500 5.510219 6.987590 11.070735 2.768140 37 H 3.261131 6.386934 7.988958 10.142786 3.502343 38 H 3.790010 1.917128 4.051563 9.735130 1.934318 39 H 5.279927 3.545971 4.959537 11.535922 2.710462 40 H 7.585352 6.079450 5.816221 15.070564 4.730567 41 H 7.582437 5.307057 5.862231 13.999373 4.714306 42 H 6.406749 3.228205 2.153150 12.885527 4.017283 43 H 3.359274 7.336456 8.687658 7.747145 5.838134 44 H 7.093962 2.103260 2.150444 11.890147 4.961301 45 H 4.111189 8.223543 9.836386 5.633528 7.111743 46 H 2.448984 5.861080 8.020069 5.652519 4.870951 47 H 5.846918 9.637361 11.397665 3.494395 8.905196 48 H 4.844222 7.736935 9.890896 3.495103 7.262391 11 12 13 14 15 11 C 0.000000 12 C 2.546216 0.000000 13 C 2.526995 2.530019 0.000000 14 C 1.531219 3.905995 3.071390 0.000000 15 C 1.505927 2.910249 3.876328 2.488235 0.000000 16 C 3.157736 3.105395 1.396016 3.816293 4.490477 17 C 3.574841 3.638107 1.397042 3.635766 4.923279 18 C 3.676294 4.454274 5.914524 4.281961 2.221018 19 C 4.439014 4.407454 2.451929 4.836321 5.829148 20 C 4.749309 4.804474 2.442760 4.688995 6.176232 21 C 4.910223 2.534108 3.634782 6.129438 5.438707 22 C 3.914222 4.587876 6.198067 4.756838 2.438803 23 C 5.074229 5.088885 2.797947 5.180113 6.532334 24 C 4.942789 5.577701 7.053121 5.336040 3.585023 25 C 5.644455 3.479046 4.240377 6.575004 6.146969 26 C 6.174306 6.688855 8.338552 6.625560 4.732240 27 C 5.223620 5.862852 7.081937 5.365594 4.123378 28 C 7.366197 7.823591 9.445394 7.698697 5.979823 29 C 6.586442 7.127523 8.351748 6.640292 5.509077 30 C 7.548763 8.020932 9.456918 7.710329 6.310032 31 C 8.923148 9.344256 10.756914 9.015952 7.720411 32 H 1.094155 2.815588 2.634243 2.149555 2.107204 33 H 2.795489 1.092974 3.466959 4.149370 2.577018 34 H 2.768044 1.089843 2.828274 4.236908 3.132894 35 H 2.167457 4.190302 3.543998 1.090969 2.748287 36 H 2.172253 4.239853 2.697128 1.092997 3.443173 37 H 2.164298 4.703024 4.012225 1.093122 2.719153 38 H 3.222829 2.410185 2.733694 3.786825 3.751866 39 H 3.766904 3.870405 2.131016 3.654428 4.952514 40 H 5.147945 5.092677 3.427734 5.609656 6.467899 41 H 5.633972 5.711021 3.427766 5.398361 7.034652 42 H 5.103847 2.873891 3.943968 6.409153 5.625956 43 H 4.947963 5.468218 7.200353 5.795487 3.498586 44 H 6.490783 4.462093 5.038105 7.289290 6.982251 45 H 6.362767 6.841595 8.598018 6.944741 4.864309 46 H 4.570562 5.293526 6.249068 4.588313 3.716025 47 H 8.305716 8.711155 10.423276 8.680438 6.876300 48 H 7.048698 7.577304 8.608845 6.959151 6.139121 16 17 18 19 20 16 C 0.000000 17 C 2.371949 0.000000 18 C 6.646753 6.826709 0.000000 19 C 1.385368 2.783686 8.006154 0.000000 20 C 2.759430 1.391826 8.161458 2.425640 0.000000 21 C 3.782973 4.308958 6.824223 4.544714 4.997662 22 C 6.662298 7.302465 1.373800 8.015017 8.568216 23 C 2.368732 2.386237 8.655243 1.387093 1.386255 24 C 7.923226 7.809506 1.470271 9.274536 9.177983 25 C 4.913839 4.342837 7.247406 5.586962 5.077622 26 C 9.126820 9.159742 2.511319 10.493917 10.526367 27 C 8.136747 7.603960 2.482645 9.436561 8.973169 28 C 10.325447 10.157089 3.780635 11.684647 11.536308 29 C 9.457861 8.772885 3.762710 10.740884 10.131979 30 C 10.479950 9.989628 4.273896 11.802926 11.363286 31 C 11.826185 11.208240 5.702483 13.134690 12.572144 32 H 2.737367 3.858350 4.307540 3.969291 4.825802 33 H 4.139844 4.492618 3.628492 5.471708 5.749167 34 H 2.892524 4.121327 4.795702 4.168569 5.115735 35 H 4.552264 3.847920 4.099478 5.570961 4.996479 36 H 3.349756 3.010356 5.348758 4.132174 3.850254 37 H 4.528901 4.637477 4.298863 5.491248 5.580943 38 H 4.023596 2.900701 4.938010 5.078443 4.221459 39 H 3.352782 1.084097 6.621277 3.867724 2.148274 40 H 2.152938 3.867067 8.655956 1.083438 3.411905 41 H 3.843500 2.165816 8.930835 3.401642 1.084147 42 H 3.716022 4.802868 7.099277 4.406122 5.371073 43 H 7.581137 8.342459 2.220595 8.922778 9.594635 44 H 5.800317 4.893315 7.950046 6.370244 5.534839 45 H 9.242131 9.544438 2.746137 10.613147 10.886490 46 H 7.385233 6.655665 2.670634 8.638209 8.010873 47 H 11.250713 11.181839 4.655802 12.619445 12.560513 48 H 9.804392 8.862612 4.629978 11.031801 10.187295 21 22 23 24 25 21 C 0.000000 22 C 6.878715 0.000000 23 C 5.078352 8.854844 0.000000 24 C 7.815776 2.538755 9.811378 0.000000 25 C 2.091096 7.665415 5.634300 7.938819 0.000000 26 C 8.829490 3.026145 11.106746 1.403753 9.024334 27 C 8.013933 3.778026 9.781276 1.403215 7.786444 28 C 9.871587 4.410061 12.213665 2.425906 9.852803 29 C 9.146463 4.960062 11.016381 2.426837 8.727781 30 C 10.020545 5.219506 12.178504 2.803822 9.722162 31 C 11.247234 6.624491 13.449878 4.232428 10.799252 32 H 4.951349 4.210826 4.843806 5.688406 6.038922 33 H 3.198157 3.827243 6.131879 4.656898 3.871245 34 H 2.647022 4.616254 5.107121 6.060052 4.137935 35 H 6.410509 4.870487 5.729725 4.903812 6.527137 36 H 6.154449 5.780688 4.318047 6.400565 6.582468 37 H 7.010242 4.632229 5.934064 5.359715 7.593185 38 H 3.676640 5.673758 5.125229 5.631558 3.138363 39 H 4.687231 7.287910 3.372924 7.435120 4.276761 40 H 5.059225 8.514010 2.162775 9.988048 6.338237 41 H 5.779003 9.441215 2.145517 9.851282 5.540208 42 H 1.081158 6.947051 5.175682 8.205820 3.150691 43 H 7.618124 1.080603 9.826195 2.949091 8.475203 44 H 3.136849 8.483195 6.225209 8.500237 1.081499 45 H 8.956685 2.728785 11.344982 2.165884 9.378148 46 H 7.440886 4.044114 8.884194 2.147313 7.111454 47 H 10.705960 5.068804 13.199500 3.408750 10.746475 48 H 9.494261 5.902117 11.175087 3.409982 8.853842 26 27 28 29 30 26 C 0.000000 27 C 2.414766 0.000000 28 C 1.384941 2.788936 0.000000 29 C 2.790165 1.385867 2.427667 0.000000 30 C 2.412637 2.411763 1.403262 1.402058 0.000000 31 C 3.718317 3.718430 2.452990 2.452801 1.428606 32 H 6.810345 6.141415 8.078332 7.520983 8.394569 33 H 5.708616 5.003319 6.818412 6.237769 7.052133 34 H 7.065820 6.545484 8.290748 7.850723 8.643453 35 H 6.254603 4.676645 7.193303 5.866289 7.031926 36 H 7.706274 6.356516 8.764449 7.599132 8.722791 37 H 6.540720 5.527487 7.634385 6.782532 7.744767 38 H 6.936250 5.316477 7.796378 6.390953 7.563334 39 H 8.814946 7.050828 9.704505 8.127360 9.403398 40 H 11.148726 10.258074 12.388262 11.589858 12.596191 41 H 11.225813 9.515194 12.162892 10.596471 11.881517 42 H 9.151822 8.562655 10.273915 9.751000 10.552379 43 H 2.918043 4.325224 4.255042 5.325627 5.301260 44 H 9.583399 8.199300 10.299484 9.019525 10.044570 45 H 1.084898 3.405125 2.129830 3.874969 3.388669 46 H 3.393601 1.084057 3.872927 2.146788 3.397705 47 H 2.146488 3.873670 1.084740 3.410466 2.159890 48 H 3.875038 2.148169 3.410669 1.084879 2.158733 31 32 33 34 35 31 C 0.000000 32 H 9.794815 0.000000 33 H 8.370909 3.252213 0.000000 34 H 10.005639 2.607076 1.778897 0.000000 35 H 8.273249 3.059357 4.265187 4.749090 0.000000 36 H 10.001946 2.496912 4.716276 4.527408 1.776029 37 H 9.053209 2.473756 4.854296 4.877852 1.774175 38 H 8.732008 4.034457 2.600968 3.460647 3.492130 39 H 10.553308 4.318879 4.530296 4.580443 3.547609 40 H 13.954670 4.493686 6.149303 4.649927 6.439920 41 H 13.027566 5.805774 6.602139 6.115168 5.558689 42 H 11.825001 4.916466 3.580464 2.547206 6.846732 43 H 6.635665 5.142606 4.670572 5.399864 5.925789 44 H 11.024671 6.969777 4.766305 5.190155 7.121554 45 H 4.580882 6.844650 5.875175 7.057604 6.733229 46 H 4.596663 5.574035 4.559183 6.068602 3.794804 47 H 2.676269 8.956151 7.685749 9.113391 8.220642 48 H 2.676205 8.049147 6.753923 8.393277 6.069425 36 37 38 39 40 36 H 0.000000 37 H 1.772185 0.000000 38 H 3.989528 4.821811 0.000000 39 H 3.171188 4.712558 2.412780 0.000000 40 H 4.933540 6.133904 6.057084 4.951070 0.000000 41 H 4.522618 6.289730 4.769318 2.498650 4.300610 42 H 6.421605 7.188133 4.508147 5.357187 4.702392 43 H 6.814272 5.589949 6.670884 8.349472 9.353469 44 H 7.266329 8.338768 3.662463 4.661319 7.156800 45 H 8.029050 6.776613 7.439846 9.311715 11.179076 46 H 5.509704 4.886425 4.445904 6.046918 9.511728 47 H 9.757244 8.561279 8.812044 10.756051 13.285026 48 H 7.834455 7.177320 6.501859 8.111615 11.938412 41 42 43 44 45 41 H 0.000000 42 H 6.242161 0.000000 43 H 10.486826 7.613322 0.000000 44 H 5.808275 4.167879 9.295313 0.000000 45 H 11.658288 9.156557 2.251158 10.019246 0.000000 46 H 8.505115 8.050959 4.798511 7.500759 4.298472 47 H 13.209423 11.060992 4.701588 11.198973 2.451386 48 H 10.547075 10.186118 6.348262 9.029718 4.959819 46 47 48 46 H 0.000000 47 H 4.957667 0.000000 48 H 2.479019 4.306670 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739585 0.0623818 0.0595047 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4582695640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000007 -0.000073 0.000067 Rot= 1.000000 -0.000032 -0.000008 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2528 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3533 230. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944237 A.U. after 7 cycles NFock= 7 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 0.000018811 -0.000009833 0.000052588 2 9 0.000006690 -0.000008823 0.000004394 3 9 0.000043568 0.000005297 0.000009501 4 8 0.000005796 0.000003482 0.000021923 5 7 0.000054896 -0.000038753 -0.000062985 6 7 -0.000002019 -0.000002731 -0.000041741 7 7 0.000006711 -0.000025597 0.000019718 8 7 -0.000056831 0.000019502 0.000033441 9 7 0.000040798 0.000016955 -0.000022733 10 6 -0.000019482 0.000055229 -0.000040640 11 6 0.000004066 -0.000047082 0.000002750 12 6 -0.000009224 0.000009111 0.000046984 13 6 0.000017277 -0.000009314 0.000057271 14 6 0.000003775 0.000013836 -0.000002208 15 6 -0.000013397 0.000006978 -0.000023629 16 6 -0.000023530 0.000010645 -0.000045732 17 6 -0.000020951 -0.000008301 -0.000024093 18 6 -0.000001890 -0.000007557 0.000002968 19 6 0.000047005 -0.000004094 0.000036807 20 6 0.000036795 0.000013882 -0.000001064 21 6 -0.000020710 0.000050000 0.000001615 22 6 -0.000005917 0.000000645 -0.000013131 23 6 -0.000080469 -0.000006776 -0.000022030 24 6 -0.000003596 0.000007301 -0.000001640 25 6 0.000016097 -0.000024869 0.000028843 26 6 0.000001350 -0.000015529 0.000032491 27 6 0.000003026 0.000001656 -0.000010725 28 6 0.000045624 0.000005582 0.000010985 29 6 -0.000015374 0.000007137 -0.000029502 30 6 -0.000000726 0.000003104 -0.000004906 31 6 -0.000060485 -0.000021912 0.000039126 32 1 -0.000012259 0.000011868 -0.000012760 33 1 -0.000000050 -0.000008758 -0.000003454 34 1 0.000010110 0.000008872 -0.000006925 35 1 0.000004610 0.000000364 -0.000008964 36 1 0.000007389 0.000004184 0.000003130 37 1 -0.000001095 0.000007244 0.000000284 38 1 -0.000012135 -0.000019537 0.000003064 39 1 -0.000003836 0.000004510 -0.000001438 40 1 -0.000010163 -0.000000914 -0.000006770 41 1 -0.000004281 0.000003397 -0.000003107 42 1 0.000011164 -0.000009588 -0.000007267 43 1 0.000000010 -0.000000216 -0.000002550 44 1 0.000001809 -0.000004647 0.000009547 45 1 -0.000011484 0.000000502 -0.000018235 46 1 0.000005790 0.000002535 0.000001393 47 1 -0.000003801 -0.000000971 -0.000005494 48 1 0.000000538 0.000001982 0.000004898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080469 RMS 0.000022518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051697 RMS 0.000012604 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= -1.33D-07 DEPred=-9.87D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.48D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00242 0.00330 0.00372 0.00510 Eigenvalues --- 0.00756 0.00974 0.01282 0.01438 0.01498 Eigenvalues --- 0.01757 0.01791 0.01820 0.02011 0.02050 Eigenvalues --- 0.02063 0.02125 0.02131 0.02158 0.02170 Eigenvalues --- 0.02172 0.02179 0.02190 0.02203 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02270 0.02279 Eigenvalues --- 0.02414 0.02482 0.02509 0.02864 0.03646 Eigenvalues --- 0.03863 0.04826 0.04906 0.05070 0.05388 Eigenvalues --- 0.05597 0.05619 0.05682 0.05889 0.05997 Eigenvalues --- 0.06695 0.07987 0.08761 0.09352 0.12597 Eigenvalues --- 0.14782 0.15695 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16014 0.16034 Eigenvalues --- 0.16059 0.16143 0.16172 0.16431 0.17064 Eigenvalues --- 0.17649 0.18775 0.19544 0.21980 0.22299 Eigenvalues --- 0.22667 0.22964 0.23423 0.23978 0.24152 Eigenvalues --- 0.24439 0.24541 0.24785 0.24975 0.25004 Eigenvalues --- 0.25085 0.25734 0.25791 0.26143 0.26305 Eigenvalues --- 0.26917 0.27827 0.28607 0.29358 0.31502 Eigenvalues --- 0.31816 0.32814 0.33647 0.34340 0.34437 Eigenvalues --- 0.34459 0.34519 0.34620 0.34819 0.35199 Eigenvalues --- 0.35400 0.35403 0.35475 0.35486 0.35539 Eigenvalues --- 0.35612 0.35674 0.35874 0.35957 0.36378 Eigenvalues --- 0.37478 0.40241 0.41444 0.41706 0.42396 Eigenvalues --- 0.42848 0.43582 0.45040 0.45820 0.46274 Eigenvalues --- 0.46686 0.46975 0.47425 0.47506 0.47535 Eigenvalues --- 0.48104 0.48413 0.49104 0.51034 0.52318 Eigenvalues --- 0.53079 0.55264 0.56349 0.58942 0.62475 Eigenvalues --- 0.63774 0.69730 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.46754032D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.59999 -1.44076 0.33094 -2.00000 1.50983 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00373239 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30669 0.00005 -0.00007 0.00011 0.00004 3.30673 R2 3.23527 -0.00001 0.00012 -0.00008 0.00004 3.23530 R3 2.55509 0.00001 0.00000 0.00001 0.00001 2.55510 R4 2.53434 -0.00004 -0.00012 0.00001 -0.00011 2.53423 R5 2.65700 -0.00003 0.00001 -0.00003 -0.00001 2.65699 R6 1.84699 -0.00002 -0.00001 -0.00000 -0.00002 1.84697 R7 2.55396 -0.00005 0.00000 -0.00004 -0.00004 2.55393 R8 2.73990 -0.00003 -0.00012 0.00002 -0.00010 2.73979 R9 2.53597 0.00005 0.00009 -0.00001 0.00009 2.53605 R10 2.45479 0.00002 0.00005 0.00001 0.00006 2.45484 R11 2.60324 0.00001 -0.00007 0.00006 -0.00002 2.60323 R12 2.50141 0.00001 0.00004 -0.00002 0.00002 2.50143 R13 2.50292 -0.00002 -0.00008 0.00003 -0.00005 2.50287 R14 2.55775 0.00002 -0.00004 0.00005 0.00001 2.55777 R15 2.19847 0.00005 0.00001 0.00002 0.00002 2.19850 R16 2.95176 0.00001 0.00013 0.00001 0.00013 2.95190 R17 2.92384 0.00001 0.00005 0.00001 0.00007 2.92391 R18 2.90102 -0.00001 0.00003 -0.00003 -0.00000 2.90102 R19 2.89358 -0.00002 0.00002 -0.00004 -0.00002 2.89357 R20 2.84579 -0.00001 0.00003 -0.00002 0.00001 2.84580 R21 2.06765 -0.00001 -0.00001 -0.00001 -0.00002 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05951 -0.00001 -0.00003 -0.00001 -0.00004 2.05947 R24 2.63809 -0.00002 0.00007 -0.00005 0.00002 2.63811 R25 2.64003 0.00003 -0.00003 0.00005 0.00002 2.64005 R26 2.06163 0.00001 -0.00001 0.00001 0.00000 2.06164 R27 2.06547 -0.00001 -0.00004 -0.00000 -0.00004 2.06543 R28 2.06570 -0.00000 -0.00003 0.00000 -0.00002 2.06568 R29 2.61797 -0.00002 -0.00012 0.00003 -0.00009 2.61787 R30 2.63017 -0.00002 0.00003 -0.00003 -0.00000 2.63017 R31 2.04865 -0.00000 0.00001 -0.00000 0.00000 2.04865 R32 2.59611 -0.00000 -0.00001 0.00000 -0.00001 2.59609 R33 2.77841 -0.00000 0.00005 -0.00001 0.00004 2.77845 R34 2.62123 0.00002 0.00013 -0.00003 0.00010 2.62133 R35 2.04740 0.00000 0.00001 -0.00000 0.00001 2.04741 R36 2.61964 0.00002 -0.00004 0.00004 -0.00000 2.61964 R37 2.04874 0.00000 0.00002 -0.00000 0.00002 2.04876 R38 2.04309 -0.00001 -0.00001 -0.00001 -0.00002 2.04307 R39 2.04204 -0.00000 0.00001 -0.00001 -0.00000 2.04204 R40 2.65271 0.00001 -0.00003 0.00005 0.00002 2.65273 R41 2.65169 0.00001 0.00006 -0.00002 0.00005 2.65174 R42 2.04374 -0.00001 -0.00000 -0.00000 -0.00001 2.04373 R43 2.61716 0.00002 -0.00002 0.00002 -0.00000 2.61716 R44 2.05016 -0.00002 -0.00000 -0.00003 -0.00003 2.05013 R45 2.61891 -0.00001 -0.00004 0.00001 -0.00003 2.61888 R46 2.04857 -0.00001 -0.00003 -0.00000 -0.00003 2.04854 R47 2.65178 0.00001 0.00006 -0.00001 0.00005 2.65183 R48 2.04986 -0.00001 0.00001 -0.00001 -0.00000 2.04986 R49 2.64951 0.00002 0.00002 0.00001 0.00003 2.64954 R50 2.05012 -0.00001 0.00002 -0.00001 0.00000 2.05013 R51 2.69967 -0.00003 -0.00005 -0.00001 -0.00006 2.69961 A1 1.56326 -0.00001 0.00000 -0.00002 -0.00002 1.56324 A2 1.86972 -0.00002 -0.00021 0.00007 -0.00014 1.86958 A3 2.09780 0.00001 0.00007 0.00002 0.00009 2.09789 A4 1.91028 -0.00000 -0.00000 0.00001 0.00000 1.91028 A5 2.27473 -0.00001 -0.00008 -0.00002 -0.00010 2.27463 A6 1.95689 -0.00002 -0.00007 -0.00001 -0.00007 1.95682 A7 1.79365 -0.00001 -0.00005 0.00001 -0.00005 1.79361 A8 1.79194 -0.00005 -0.00000 -0.00005 -0.00006 1.79188 A9 1.87359 0.00001 -0.00003 -0.00001 -0.00003 1.87355 A10 1.90498 0.00000 -0.00017 0.00009 -0.00008 1.90490 A11 1.93141 -0.00000 0.00006 0.00003 0.00009 1.93150 A12 1.91904 -0.00001 -0.00001 -0.00004 -0.00005 1.91899 A13 1.90854 -0.00001 -0.00003 -0.00002 -0.00005 1.90848 A14 1.92561 0.00002 0.00017 -0.00004 0.00013 1.92574 A15 1.94253 0.00002 0.00005 0.00003 0.00007 1.94261 A16 1.97277 -0.00001 -0.00011 0.00001 -0.00010 1.97267 A17 1.85464 -0.00002 -0.00014 -0.00003 -0.00017 1.85447 A18 1.92022 -0.00002 -0.00002 -0.00003 -0.00006 1.92016 A19 1.89858 0.00000 0.00016 -0.00002 0.00014 1.89873 A20 1.87126 0.00002 0.00007 0.00005 0.00012 1.87137 A21 1.94737 -0.00002 -0.00007 -0.00000 -0.00008 1.94729 A22 1.89187 0.00001 0.00010 -0.00001 0.00009 1.89196 A23 1.87698 0.00000 -0.00003 -0.00002 -0.00004 1.87694 A24 1.89624 -0.00000 -0.00020 0.00006 -0.00014 1.89611 A25 1.94506 0.00001 0.00015 -0.00000 0.00015 1.94520 A26 1.90530 -0.00000 0.00005 -0.00003 0.00002 1.90532 A27 2.14809 0.00002 -0.00005 0.00003 -0.00002 2.14807 A28 2.10603 -0.00001 0.00003 0.00000 0.00003 2.10607 A29 2.02905 -0.00001 0.00002 -0.00003 -0.00001 2.02904 A30 1.92634 0.00001 -0.00007 0.00008 0.00002 1.92636 A31 1.93088 -0.00000 -0.00003 0.00002 -0.00002 1.93086 A32 1.91976 -0.00001 -0.00005 -0.00002 -0.00007 1.91969 A33 1.89930 -0.00000 0.00005 -0.00002 0.00003 1.89934 A34 1.89623 0.00000 0.00007 -0.00005 0.00002 1.89625 A35 1.89053 0.00000 0.00004 -0.00002 0.00002 1.89055 A36 1.98164 0.00001 0.00004 -0.00001 0.00004 1.98168 A37 2.10775 0.00002 0.00019 -0.00004 0.00015 2.10790 A38 2.19341 -0.00003 -0.00023 0.00004 -0.00018 2.19322 A39 2.08313 -0.00001 -0.00002 -0.00002 -0.00005 2.08309 A40 2.04179 -0.00000 0.00006 -0.00002 0.00003 2.04182 A41 2.15826 0.00001 -0.00003 0.00004 0.00001 2.15828 A42 2.13458 0.00000 0.00000 0.00001 0.00001 2.13459 A43 2.05657 0.00000 -0.00007 0.00006 -0.00001 2.05656 A44 2.09201 -0.00001 0.00007 -0.00007 -0.00000 2.09201 A45 1.99993 0.00001 0.00011 -0.00004 0.00007 2.00000 A46 2.07747 0.00002 0.00020 0.00000 0.00020 2.07767 A47 2.20579 -0.00004 -0.00031 0.00003 -0.00027 2.20552 A48 2.04871 0.00000 0.00004 -0.00002 0.00002 2.04873 A49 2.11028 0.00001 0.00014 -0.00001 0.00012 2.11040 A50 2.12420 -0.00001 -0.00017 0.00003 -0.00015 2.12405 A51 2.06643 0.00000 0.00000 0.00001 0.00001 2.06644 A52 2.12110 0.00000 0.00003 -0.00002 0.00002 2.12112 A53 2.09565 -0.00000 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0.00042 1.01998 D60 -3.11755 -0.00000 0.00051 -0.00028 0.00024 -3.11731 D61 1.06251 -0.00001 0.00052 -0.00032 0.00019 1.06270 D62 -1.02542 -0.00001 0.00053 -0.00030 0.00023 -1.02519 D63 1.93343 -0.00002 -0.00206 -0.00056 -0.00262 1.93081 D64 -1.23985 -0.00002 -0.00195 -0.00067 -0.00262 -1.24246 D65 -2.16638 -0.00001 -0.00210 -0.00055 -0.00264 -2.16902 D66 0.94352 -0.00001 -0.00198 -0.00065 -0.00263 0.94089 D67 -0.10445 -0.00000 -0.00187 -0.00056 -0.00244 -0.10689 D68 3.00545 -0.00000 -0.00176 -0.00067 -0.00243 3.00302 D69 -0.00128 -0.00000 0.00001 0.00005 0.00005 -0.00122 D70 3.14123 0.00000 0.00010 0.00003 0.00013 3.14136 D71 3.13577 -0.00001 -0.00011 0.00003 -0.00008 3.13569 D72 -0.00491 -0.00000 -0.00003 0.00002 -0.00000 -0.00492 D73 3.14133 -0.00000 -0.00008 -0.00002 -0.00010 3.14123 D74 0.00808 -0.00000 -0.00011 -0.00002 -0.00012 0.00795 D75 0.00417 0.00000 0.00004 -0.00001 0.00003 0.00420 D76 -3.12909 0.00000 0.00001 -0.00000 0.00001 -3.12908 D77 -3.13858 0.00000 0.00008 -0.00002 0.00006 -3.13852 D78 0.00303 0.00000 0.00006 -0.00001 0.00005 0.00308 D79 0.00212 -0.00000 -0.00000 -0.00001 -0.00002 0.00211 D80 -3.13945 -0.00000 -0.00003 0.00001 -0.00003 -3.13948 D81 -0.00076 -0.00000 -0.00002 -0.00001 -0.00003 -0.00080 D82 -3.14099 -0.00000 -0.00002 0.00002 -0.00000 -3.14099 D83 3.13233 -0.00000 0.00000 -0.00002 -0.00001 3.13231 D84 -0.00790 0.00000 0.00001 0.00001 0.00002 -0.00788 D85 -0.00011 0.00000 0.00022 -0.00006 0.00016 0.00005 D86 3.13999 0.00000 -0.00003 -0.00015 -0.00018 3.13981 D87 3.14150 0.00000 0.00028 0.00015 0.00043 -3.14126 D88 -0.00159 0.00000 0.00002 0.00006 0.00009 -0.00151 D89 -3.10951 0.00000 -0.00033 -0.00118 -0.00152 -3.11103 D90 0.03270 -0.00000 -0.00045 -0.00124 -0.00170 0.03100 D91 0.03207 0.00000 -0.00039 -0.00140 -0.00180 0.03027 D92 -3.10890 -0.00000 -0.00051 -0.00146 -0.00198 -3.11088 D93 -3.14139 -0.00000 -0.00002 -0.00001 -0.00004 -3.14143 D94 0.00165 0.00000 0.00002 -0.00001 0.00001 0.00166 D95 0.00018 -0.00000 0.00001 -0.00003 -0.00003 0.00016 D96 -3.13996 0.00000 0.00005 -0.00003 0.00002 -3.13994 D97 3.14076 0.00000 0.00003 0.00003 0.00006 3.14082 D98 -0.00229 0.00000 -0.00001 0.00002 0.00001 -0.00228 D99 -0.00218 0.00000 0.00003 -0.00000 0.00003 -0.00215 D100 3.13796 -0.00000 -0.00001 -0.00001 -0.00002 3.13794 D101 -3.14012 -0.00000 -0.00010 -0.00012 -0.00022 -3.14033 D102 0.00376 -0.00000 -0.00017 -0.00020 -0.00036 0.00340 D103 0.00086 0.00000 0.00002 -0.00006 -0.00004 0.00082 D104 -3.13844 0.00000 -0.00005 -0.00014 -0.00019 -3.13863 D105 3.14043 0.00000 0.00012 0.00010 0.00021 3.14065 D106 0.00006 0.00000 0.00007 0.00008 0.00015 0.00021 D107 -0.00056 -0.00000 0.00000 0.00004 0.00004 -0.00052 D108 -3.14093 -0.00000 -0.00005 0.00002 -0.00002 -3.14095 D109 -0.00056 -0.00000 -0.00003 0.00004 0.00000 -0.00056 D110 -3.14109 -0.00000 -0.00004 0.00000 -0.00004 -3.14112 D111 3.13878 -0.00000 0.00003 0.00011 0.00015 3.13893 D112 -0.00174 0.00000 0.00003 0.00008 0.00011 -0.00164 D113 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 D114 -3.14107 -0.00000 -0.00005 -0.00002 -0.00006 -3.14113 D115 3.14032 0.00000 0.00003 0.00002 0.00005 3.14037 D116 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D117 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D118 -3.14149 0.00000 0.00004 0.00000 0.00004 -3.14145 D119 3.14048 -0.00000 0.00003 0.00004 0.00007 3.14055 D120 -0.00096 0.00000 0.00004 0.00004 0.00008 -0.00088 D121 0.00035 -0.00000 0.00000 -0.00003 -0.00003 0.00032 D122 -3.14140 -0.00000 -0.00002 -0.00002 -0.00004 -3.14144 D123 3.14138 0.00000 0.00003 -0.00001 0.00003 3.14141 D124 -0.00037 -0.00000 0.00002 -0.00000 0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.019900 0.000006 NO RMS Displacement 0.003732 0.000004 NO Predicted change in Energy=-8.399015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751636 -1.718862 2.562611 2 9 0 -3.568567 -1.139405 1.733739 3 9 0 -7.011662 -1.110903 -1.434256 4 8 0 -0.873528 0.286498 -1.260709 5 7 0 -2.127818 2.041032 0.726864 6 7 0 1.549562 -1.018248 0.230700 7 7 0 -1.820524 2.741519 -0.387311 8 7 0 -3.480344 3.763062 0.745413 9 7 0 8.658081 0.938682 -1.667794 10 6 0 -1.560950 -0.211345 -0.139779 11 6 0 -0.887279 -1.563708 0.256917 12 6 0 -1.436207 0.801693 1.023072 13 6 0 -3.038330 -0.458423 -0.475936 14 6 0 -0.806545 -2.516791 -0.938794 15 6 0 0.477977 -1.385079 0.866834 16 6 0 -3.968923 -0.905917 0.463550 17 6 0 -3.520095 -0.244956 -1.769804 18 6 0 2.651701 -0.970352 1.055738 19 6 0 -5.304480 -1.132539 0.173654 20 6 0 -4.852165 -0.458441 -2.112135 21 6 0 -3.118334 2.661817 1.386047 22 6 0 2.404312 -1.319918 2.361077 23 6 0 -5.723322 -0.899191 -1.127997 24 6 0 3.948040 -0.565689 0.492253 25 6 0 -2.661944 3.761917 -0.332648 26 6 0 5.114844 -0.531894 1.271980 27 6 0 4.030633 -0.201265 -0.860320 28 6 0 6.326287 -0.146312 0.722628 29 6 0 5.237138 0.185995 -1.421531 30 6 0 6.394939 0.216014 -0.631339 31 6 0 7.642276 0.614283 -1.202613 32 1 0 -1.527872 -2.012023 1.022294 33 1 0 -0.377908 1.025919 1.178999 34 1 0 -1.857241 0.403046 1.945853 35 1 0 -0.152748 -2.105187 -1.709085 36 1 0 -1.798126 -2.680492 -1.368409 37 1 0 -0.406317 -3.482844 -0.620286 38 1 0 -1.071468 1.241862 -1.318656 39 1 0 -2.816460 0.091399 -2.522818 40 1 0 -5.989255 -1.478453 0.938688 41 1 0 -5.212533 -0.289264 -3.120555 42 1 0 -3.531515 2.287024 2.312165 43 1 0 3.087683 -1.365500 3.196918 44 1 0 -2.676031 4.527079 -1.096819 45 1 0 5.083822 -0.810557 2.320004 46 1 0 3.130722 -0.226042 -1.464215 47 1 0 7.221417 -0.124493 1.334939 48 1 0 5.289017 0.466069 -2.468352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436999 0.000000 3 F 8.752906 4.678879 0.000000 4 O 4.613069 4.273541 6.297582 0.000000 5 N 5.079176 3.633832 6.201377 2.932931 0.000000 6 N 2.562295 5.335639 8.722111 3.130179 4.809209 7 N 5.934059 4.755636 6.548676 2.772500 1.351480 8 N 7.159844 5.001875 6.401305 4.786075 2.189762 9 N 9.352579 12.860007 15.804942 9.562563 11.103385 10 C 3.863105 2.898601 5.674076 1.406016 2.479034 11 C 2.833081 3.090362 6.369707 2.393040 3.841086 12 C 3.675601 2.969825 6.386093 2.407839 1.449837 13 C 5.018498 2.372246 4.139019 2.420153 2.919424 14 C 3.914646 4.082693 6.381652 2.822506 5.029307 15 C 1.749846 4.145647 7.839954 3.024429 4.306738 16 C 5.229781 1.352102 3.591929 3.738501 3.484754 17 C 6.260184 3.616241 3.612963 2.746987 3.660263 18 C 2.537948 6.259392 9.980000 4.401458 5.658656 19 C 6.536623 2.333947 2.345275 4.868716 4.524244 20 C 7.405708 4.111214 2.355558 4.136353 4.661475 21 C 5.962493 3.843551 6.111099 4.205546 1.342020 22 C 1.712049 6.008446 10.154251 5.142192 5.874252 23 C 7.497836 3.590293 1.341058 4.994395 5.001308 24 C 3.979094 7.640014 11.141085 5.200636 6.615594 25 C 7.076298 5.395820 6.624044 4.017246 2.090287 26 C 4.702361 8.716875 12.438293 6.553234 7.705404 27 C 4.977086 8.084373 11.094554 4.944594 6.743409 28 C 6.077432 9.995835 13.545607 7.480527 8.732490 29 C 6.294568 9.447372 12.317272 6.113607 7.892993 30 C 6.766974 10.329676 13.496012 7.296005 8.821156 31 C 8.191544 11.720946 14.756959 8.522308 10.060479 32 H 2.766709 2.330676 6.076068 3.305067 4.107855 33 H 3.274764 3.895724 7.443239 2.597028 2.072936 34 H 3.418937 2.313608 6.347065 3.356087 2.059647 35 H 4.383440 4.945056 6.936053 2.537857 5.198642 36 H 4.783193 3.890081 5.445081 3.109583 5.176065 37 H 3.818812 4.586171 7.065355 3.851800 5.940672 38 H 5.210934 4.606848 6.390210 0.977374 2.436945 39 H 6.470700 4.494310 4.497801 2.325074 3.851719 40 H 6.937906 2.570368 2.609842 5.841495 5.228991 41 H 8.361426 5.195145 2.599146 4.755786 5.454208 42 H 5.869858 3.475106 6.139463 4.881847 2.131679 43 H 2.446287 6.818920 11.113476 6.187949 6.701274 44 H 8.009502 6.396696 7.120281 4.610684 3.131579 45 H 4.433024 8.678460 12.668283 7.036693 7.916906 46 H 4.909572 7.479412 10.180955 4.042045 6.131288 47 H 6.775489 10.844945 14.533478 8.510842 9.616000 48 H 7.118451 9.934380 12.444392 6.282325 8.227962 6 7 8 9 10 6 N 0.000000 7 N 5.086773 0.000000 8 N 6.958865 2.254244 0.000000 9 N 7.613468 10.709389 12.694173 0.000000 10 C 3.234754 2.974568 4.501505 10.396441 0.000000 11 C 2.497280 4.452074 5.944502 10.053873 1.562078 12 C 3.585366 2.428951 3.609058 10.447688 1.547264 13 C 4.675627 3.424987 4.416787 11.839698 1.535154 14 C 3.027307 5.383503 7.030100 10.102023 2.553945 15 C 1.299048 4.887207 6.495106 8.873461 2.558934 16 C 5.524537 4.317797 4.702927 12.937789 2.577745 17 C 5.504672 3.703898 4.732030 12.235986 2.548795 18 C 1.377568 5.988420 7.752643 6.865759 4.444298 19 C 6.855231 5.240320 5.255597 14.234956 3.867926 20 C 6.839910 4.733456 5.279068 13.589560 3.844911 21 C 6.055324 2.198969 1.324464 12.287354 3.606750 22 C 2.315191 6.472878 7.942055 7.774490 4.817315 23 C 7.399667 5.388434 5.502475 14.508408 4.333019 24 C 2.454775 6.707279 8.601341 5.395685 5.556438 25 C 6.395632 1.323702 1.353512 11.742922 4.127492 26 C 3.745937 7.846516 9.622950 4.833156 6.830962 27 C 2.830813 6.566563 8.643439 4.833712 5.637826 28 C 4.880509 8.714475 10.557165 3.511210 7.934513 29 C 4.216430 7.576999 9.668792 3.511415 6.929269 30 C 5.073874 8.598347 10.582921 2.591968 7.982509 31 C 6.468440 9.733162 11.722725 1.163395 9.301111 32 H 3.329386 4.966769 6.102493 10.940607 2.143351 33 H 2.965304 2.734548 4.159935 9.474225 2.160922 34 H 4.070397 3.303553 3.919851 11.131817 2.194340 35 H 2.800368 5.293309 7.178704 9.321886 2.834147 36 H 4.065368 5.510105 6.986951 11.068889 2.768117 37 H 3.259429 6.387250 7.988613 10.139550 3.502396 38 H 3.791885 1.917671 4.052100 9.740530 1.934206 39 H 5.279709 3.546184 4.960160 11.537506 2.710505 40 H 7.585961 6.078220 5.814248 15.072516 4.730596 41 H 7.582101 5.306787 5.862383 14.000439 4.714356 42 H 6.408951 3.228192 2.153142 12.893577 4.017088 43 H 3.359293 7.335175 8.686253 7.746226 5.837414 44 H 7.097083 2.103216 2.150455 11.902298 4.961047 45 H 4.110878 8.222943 9.835764 5.633622 7.110737 46 H 2.449571 5.872051 8.031288 5.652408 4.875053 47 H 5.847058 9.640378 11.401242 3.494388 8.905746 48 H 4.844750 7.749451 9.904551 3.494975 7.266581 11 12 13 14 15 11 C 0.000000 12 C 2.546260 0.000000 13 C 2.527004 2.530161 0.000000 14 C 1.531211 3.906113 3.071152 0.000000 15 C 1.505932 2.910409 3.876356 2.488184 0.000000 16 C 3.157834 3.105421 1.396026 3.816034 4.490785 17 C 3.574692 3.638436 1.397053 3.635266 4.923039 18 C 3.676216 4.455581 5.914773 4.281249 2.220981 19 C 4.438975 4.407527 2.451904 4.835815 5.829329 20 C 4.749141 4.804813 2.442774 4.688345 6.176028 21 C 4.909950 2.534041 3.634458 6.129211 5.438786 22 C 3.914269 4.587056 6.197836 4.757232 2.438807 23 C 5.074139 5.089151 2.797972 5.179491 6.532346 24 C 4.942847 5.580468 7.053953 5.334864 3.585115 25 C 5.644405 3.478984 4.239513 6.575111 6.147310 26 C 6.174178 6.690044 8.338756 6.624967 4.732083 27 C 5.224015 5.868512 7.084074 5.363404 4.123814 28 C 7.366236 7.825938 9.446164 7.697843 5.979805 29 C 6.586891 7.133632 8.354207 6.638086 5.509492 30 C 7.548981 8.025394 9.458625 7.708705 6.310188 31 C 8.923407 9.349206 10.758908 9.014200 7.720573 32 H 1.094143 2.815209 2.634359 2.149644 2.107287 33 H 2.795687 1.092972 3.466976 4.149646 2.577381 34 H 2.767934 1.089823 2.828810 4.236815 3.132876 35 H 2.167463 4.190691 3.543877 1.090970 2.748041 36 H 2.172217 4.239784 2.696702 1.092977 3.443116 37 H 2.164230 4.703037 4.011913 1.093110 2.719214 38 H 3.222977 2.410492 2.733074 3.787077 3.752061 39 H 3.766702 3.870782 2.131022 3.653976 4.952075 40 H 5.148033 5.092782 3.427767 5.609240 6.468305 41 H 5.633768 5.711433 3.427796 5.397656 7.034343 42 H 5.103348 2.873723 3.943884 6.408652 5.625774 43 H 4.948052 5.466984 7.200047 5.796084 3.498605 44 H 6.490757 4.462018 5.037061 7.289448 6.982643 45 H 6.362202 6.840480 8.597129 6.944596 4.863701 46 H 4.571212 5.300913 6.252031 4.585376 3.716748 47 H 8.305687 8.712609 10.423684 8.679927 6.876205 48 H 7.049377 7.584941 8.612149 6.956499 6.139733 16 17 18 19 20 16 C 0.000000 17 C 2.371958 0.000000 18 C 6.647367 6.826488 0.000000 19 C 1.385320 2.783677 8.006571 0.000000 20 C 2.759440 1.391825 8.161218 2.425660 0.000000 21 C 3.781961 4.309308 6.826057 4.543817 4.997945 22 C 6.662592 7.301939 1.373793 8.015323 8.567861 23 C 2.368752 2.386242 8.655332 1.387146 1.386255 24 C 7.924322 7.809789 1.470294 9.275341 9.178123 25 C 4.912311 4.342450 7.249606 5.585252 5.076914 26 C 9.127336 9.159528 2.511191 10.494256 10.526106 27 C 8.138922 7.605429 2.482787 9.438257 8.974256 28 C 10.326445 10.157420 3.780554 11.685408 11.536512 29 C 9.460304 8.774744 3.762776 10.742851 10.133423 30 C 10.481753 9.990821 4.273819 11.804364 11.364198 31 C 11.828231 11.209751 5.702373 13.136361 12.573346 32 H 2.737588 3.858405 4.307555 3.969439 4.825887 33 H 4.139957 4.492649 3.630264 5.471816 5.749249 34 H 2.893062 4.122026 4.796778 4.169193 5.116542 35 H 4.552118 3.847488 4.098418 5.570555 4.995872 36 H 3.349261 3.009673 5.348086 4.131420 3.849389 37 H 4.528511 4.636909 4.298040 5.490562 5.580161 38 H 4.022991 2.899989 4.938990 5.077712 4.220700 39 H 3.352791 1.084097 6.620737 3.867716 2.148273 40 H 2.152974 3.867066 8.656673 1.083445 3.411880 41 H 3.843519 2.165835 8.930368 3.401673 1.084157 42 H 3.715316 4.803490 7.100792 4.405683 5.371789 43 H 7.581437 8.341862 2.220557 8.923160 9.594268 44 H 5.798601 4.892614 7.952356 6.368212 5.533700 45 H 9.241628 9.543260 2.745745 10.612601 10.885388 46 H 7.388062 6.657860 2.670885 8.640427 8.012509 47 H 11.251384 11.181861 4.655721 12.619938 12.560463 48 H 9.807540 8.865324 4.630114 11.034397 10.189464 21 22 23 24 25 21 C 0.000000 22 C 6.877828 0.000000 23 C 5.078107 8.854891 0.000000 24 C 7.819802 2.538594 9.811814 0.000000 25 C 2.091035 7.664734 5.632988 7.943583 0.000000 26 C 8.831649 3.025574 11.106784 1.403763 9.027185 27 C 8.021915 3.778056 9.782556 1.403239 7.795885 28 C 9.875555 4.409507 12.214120 2.425904 9.857797 29 C 9.155659 4.959919 11.017961 2.426802 8.738900 30 C 10.027670 5.219075 12.179599 2.803718 9.730867 31 C 11.255412 6.623993 13.451223 4.232291 10.809319 32 H 4.950421 4.211108 4.843960 5.688448 6.038242 33 H 3.198275 3.826357 6.132025 4.660329 3.871379 34 H 2.646844 4.615393 5.107931 6.062400 4.137768 35 H 6.410839 4.870465 5.729169 4.902286 6.527905 36 H 6.153880 5.781065 4.317175 6.399443 6.582067 37 H 7.009798 4.633186 5.933260 5.357981 7.593230 38 H 3.677139 5.673112 5.124472 5.634012 3.138870 39 H 4.688007 7.287024 3.372928 7.435111 4.277081 40 H 5.058078 8.514711 2.162742 9.989108 6.336306 41 H 5.779621 9.440703 2.145508 9.851137 5.539855 42 H 1.081148 6.945967 5.175974 8.209372 3.150635 43 H 7.616638 1.080602 9.826299 2.948750 8.473868 44 H 3.136792 8.482589 6.223453 8.505278 1.081494 45 H 8.955725 2.727802 11.344202 2.165787 9.377684 46 H 7.450800 4.044391 8.885960 2.147355 7.123148 47 H 10.708716 5.068185 13.199716 3.408779 10.750156 48 H 9.505854 5.902089 11.177303 3.409974 8.868011 26 27 28 29 30 26 C 0.000000 27 C 2.414858 0.000000 28 C 1.384939 2.789046 0.000000 29 C 2.790219 1.385850 2.427776 0.000000 30 C 2.412599 2.411742 1.403289 1.402074 0.000000 31 C 3.718232 3.718367 2.452934 2.452763 1.428573 32 H 6.810199 6.141666 8.078273 7.521232 8.394617 33 H 5.710145 5.009993 6.821190 6.244755 7.057247 34 H 7.066696 6.550333 8.292660 7.855991 8.647276 35 H 6.253761 4.673970 7.192240 5.863708 7.030059 36 H 7.705665 6.354459 8.763594 7.597006 8.721200 37 H 6.540031 5.523849 7.633074 6.778713 7.742013 38 H 6.937439 5.322040 7.798759 6.397182 7.567827 39 H 8.814453 7.052108 9.704600 8.129097 9.404420 40 H 11.149353 10.259912 12.389264 11.591933 12.597797 41 H 11.225327 9.515909 12.162848 10.597555 11.882126 42 H 9.153568 8.569849 10.277354 9.759307 10.558778 43 H 2.917133 4.325018 4.254067 5.325163 5.300442 44 H 9.586561 8.209294 10.304985 9.031539 10.054077 45 H 1.084882 3.405129 2.129918 3.875010 3.388702 46 H 3.393678 1.084040 3.873019 2.146761 3.397677 47 H 2.146530 3.873779 1.084739 3.410556 2.159921 48 H 3.875094 2.148169 3.410762 1.084881 2.158752 31 32 33 34 35 31 C 0.000000 32 H 9.794862 0.000000 33 H 8.376448 3.252087 0.000000 34 H 10.009910 2.606531 1.778894 0.000000 35 H 8.271302 3.059424 4.265624 4.749221 0.000000 36 H 10.000211 2.497068 4.716331 4.527254 1.776036 37 H 9.050161 2.473716 4.854604 4.877540 1.774182 38 H 8.737085 4.034368 2.601141 3.460935 3.492737 39 H 10.554692 4.318873 4.530266 4.581075 3.547183 40 H 13.956481 4.493954 6.149540 4.650587 6.439589 41 H 13.028470 5.805844 6.602232 6.116026 5.557989 42 H 11.832385 4.915298 3.580459 2.546909 6.846753 43 H 6.634737 5.142988 4.669176 5.398629 5.925908 44 H 11.035789 6.969130 4.766428 5.189983 7.122414 45 H 4.580905 6.844126 5.874098 7.056286 6.732851 46 H 4.596597 5.574492 4.567764 6.074874 3.791085 47 H 2.676207 8.956036 7.687491 9.114470 8.219948 48 H 2.676171 8.049567 6.762443 8.399892 6.066354 36 37 38 39 40 36 H 0.000000 37 H 1.772170 0.000000 38 H 3.989407 4.822136 0.000000 39 H 3.170653 4.712073 2.412172 0.000000 40 H 4.932866 6.133285 6.056431 4.951070 0.000000 41 H 4.521744 6.288880 4.768607 2.498671 4.300573 42 H 6.420862 7.187315 4.508553 5.358091 4.701674 43 H 6.814876 5.591263 6.669878 8.348463 9.354313 44 H 7.265918 8.338918 3.662852 4.661379 7.154520 45 H 8.028838 6.777023 7.439076 9.310258 11.178871 46 H 5.507000 4.881560 4.453575 6.048999 9.514014 47 H 9.756709 8.560593 8.813650 10.755830 13.285785 48 H 7.831878 7.172593 6.509948 8.114315 11.941043 41 42 43 44 45 41 H 0.000000 42 H 6.243198 0.000000 43 H 10.486293 7.611668 0.000000 44 H 5.807453 4.167838 9.294034 0.000000 45 H 11.657030 9.155277 2.249780 10.019000 0.000000 46 H 8.506313 8.059897 4.798581 7.513023 4.298438 47 H 13.209152 11.063270 4.700513 11.203127 2.451602 48 H 10.548860 10.196617 6.347897 9.045159 4.959862 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.479021 4.306734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740742 0.0623397 0.0594974 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3823750432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000032 -0.000030 -0.000031 Rot= 1.000000 0.000052 -0.000005 0.000026 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2834 2652. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944255 A.U. after 8 cycles NFock= 8 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 0.000026083 -0.000002814 0.000040265 2 9 0.000003818 -0.000007108 0.000003222 3 9 0.000005624 0.000002107 -0.000002332 4 8 -0.000016380 0.000007730 0.000018230 5 7 0.000014132 -0.000004608 -0.000032763 6 7 -0.000011604 -0.000005983 -0.000013126 7 7 -0.000009973 -0.000011940 0.000024160 8 7 -0.000033825 0.000024276 0.000020318 9 7 0.000018184 0.000008812 -0.000007014 10 6 -0.000009162 0.000016947 -0.000019983 11 6 0.000005142 -0.000011875 -0.000003891 12 6 -0.000003117 -0.000007594 0.000014131 13 6 0.000013724 -0.000004336 0.000051516 14 6 -0.000000778 0.000026315 0.000012100 15 6 -0.000001904 0.000003389 -0.000043678 16 6 0.000017105 0.000013539 -0.000036035 17 6 -0.000007487 -0.000002587 -0.000009535 18 6 0.000030134 0.000005231 0.000003181 19 6 -0.000011572 -0.000003587 -0.000008246 20 6 0.000023593 0.000011407 -0.000008242 21 6 0.000008406 0.000008339 -0.000000549 22 6 -0.000030338 -0.000010385 -0.000015287 23 6 -0.000018806 -0.000007722 0.000022953 24 6 -0.000021528 -0.000000586 -0.000013499 25 6 0.000021775 -0.000018538 -0.000002262 26 6 -0.000007770 -0.000004850 0.000005193 27 6 -0.000000540 -0.000007950 0.000032789 28 6 0.000024611 0.000007584 -0.000012905 29 6 0.000004687 0.000008018 -0.000019863 30 6 -0.000003885 -0.000002192 0.000014138 31 6 -0.000019123 -0.000006053 0.000006437 32 1 -0.000009409 -0.000004017 -0.000006993 33 1 -0.000000981 -0.000001085 0.000001744 34 1 0.000005890 -0.000000736 0.000001081 35 1 0.000000861 -0.000002237 -0.000006860 36 1 -0.000000960 0.000000248 -0.000002741 37 1 0.000004375 0.000000351 -0.000003795 38 1 0.000003640 -0.000013537 0.000004777 39 1 -0.000005987 0.000003142 -0.000005056 40 1 0.000001397 0.000000171 -0.000002005 41 1 0.000001019 0.000003437 0.000002046 42 1 0.000003860 -0.000010513 -0.000001459 43 1 -0.000012469 -0.000005451 0.000001365 44 1 -0.000002615 0.000002006 0.000009747 45 1 0.000009777 0.000002939 -0.000010736 46 1 -0.000004463 0.000001709 -0.000003036 47 1 -0.000004824 -0.000001409 -0.000005370 48 1 0.000001664 0.000001998 0.000007871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051516 RMS 0.000013762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032806 RMS 0.000008041 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= -1.81D-07 DEPred=-8.40D-08 R= 2.16D+00 Trust test= 2.16D+00 RLast= 8.18D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00009 0.00218 0.00323 0.00362 0.00469 Eigenvalues --- 0.00730 0.00985 0.01289 0.01491 0.01512 Eigenvalues --- 0.01771 0.01792 0.01824 0.02013 0.02051 Eigenvalues --- 0.02063 0.02125 0.02131 0.02155 0.02169 Eigenvalues --- 0.02172 0.02179 0.02191 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02280 Eigenvalues --- 0.02419 0.02488 0.02511 0.02909 0.03596 Eigenvalues --- 0.03840 0.04824 0.04935 0.05037 0.05392 Eigenvalues --- 0.05608 0.05629 0.05682 0.05860 0.06056 Eigenvalues --- 0.06712 0.07943 0.08809 0.09376 0.12734 Eigenvalues --- 0.14810 0.15898 0.15995 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16016 0.16027 Eigenvalues --- 0.16062 0.16133 0.16194 0.16552 0.17114 Eigenvalues --- 0.17686 0.18908 0.19368 0.21977 0.22301 Eigenvalues --- 0.22621 0.23208 0.23602 0.23833 0.24024 Eigenvalues --- 0.24304 0.24508 0.24820 0.24991 0.25003 Eigenvalues --- 0.25076 0.25539 0.25802 0.26157 0.26638 Eigenvalues --- 0.27492 0.27891 0.28733 0.29355 0.31631 Eigenvalues --- 0.31951 0.32608 0.33894 0.34264 0.34440 Eigenvalues --- 0.34482 0.34523 0.34725 0.34824 0.35157 Eigenvalues --- 0.35399 0.35402 0.35468 0.35488 0.35519 Eigenvalues --- 0.35595 0.35696 0.35872 0.35952 0.36640 Eigenvalues --- 0.37151 0.40275 0.41352 0.41653 0.42416 Eigenvalues --- 0.42828 0.43129 0.44706 0.45521 0.46276 Eigenvalues --- 0.46707 0.46776 0.47429 0.47522 0.47591 Eigenvalues --- 0.48124 0.48346 0.49154 0.51765 0.52456 Eigenvalues --- 0.52996 0.55164 0.56591 0.61313 0.62791 Eigenvalues --- 0.65002 0.68882 1.27122 Eigenvalue 1 is 8.75D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50798 -0.50656 -0.47348 -0.47206 -0.06503 D104 D86 D4 D111 D63 1 -0.06362 -0.06167 0.05168 0.04917 -0.04598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.75479671D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16949 0.49758 -0.26618 -0.40089 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00485215 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30673 0.00003 -0.00013 0.00010 -0.00003 3.30670 R2 3.23530 -0.00002 0.00006 -0.00006 0.00001 3.23531 R3 2.55510 0.00001 -0.00002 0.00002 0.00000 2.55510 R4 2.53423 -0.00001 -0.00005 -0.00000 -0.00005 2.53419 R5 2.65699 -0.00003 0.00005 -0.00006 -0.00001 2.65698 R6 1.84697 -0.00002 -0.00000 -0.00001 -0.00001 1.84696 R7 2.55393 -0.00003 0.00004 -0.00005 -0.00001 2.55392 R8 2.73979 -0.00000 -0.00007 0.00003 -0.00005 2.73975 R9 2.53605 0.00001 0.00003 -0.00000 0.00003 2.53608 R10 2.45484 -0.00000 0.00004 -0.00003 0.00001 2.45485 R11 2.60323 0.00001 -0.00004 0.00003 -0.00001 2.60322 R12 2.50143 -0.00000 0.00003 -0.00001 0.00002 2.50145 R13 2.50287 0.00001 -0.00004 0.00001 -0.00003 2.50285 R14 2.55777 0.00002 -0.00004 0.00003 -0.00001 2.55776 R15 2.19850 0.00002 -0.00000 0.00001 0.00001 2.19850 R16 2.95190 -0.00001 0.00005 -0.00000 0.00005 2.95195 R17 2.92391 -0.00001 0.00004 -0.00003 0.00001 2.92391 R18 2.90102 -0.00002 0.00004 -0.00004 -0.00000 2.90102 R19 2.89357 -0.00002 0.00003 -0.00004 -0.00001 2.89356 R20 2.84580 -0.00001 0.00003 -0.00003 0.00001 2.84581 R21 2.06763 0.00000 -0.00001 0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05947 -0.00000 -0.00001 -0.00000 -0.00001 2.05946 R24 2.63811 -0.00003 0.00007 -0.00005 0.00002 2.63813 R25 2.64005 0.00001 -0.00004 0.00003 -0.00001 2.64004 R26 2.06164 0.00000 -0.00001 0.00000 -0.00000 2.06163 R27 2.06543 0.00000 -0.00002 0.00000 -0.00001 2.06541 R28 2.06568 0.00000 -0.00002 0.00001 -0.00001 2.06567 R29 2.61787 0.00001 -0.00007 0.00003 -0.00004 2.61783 R30 2.63017 -0.00001 0.00004 -0.00003 0.00001 2.63018 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00001 0.00001 0.00001 0.00002 2.59611 R33 2.77845 -0.00000 0.00006 -0.00001 0.00006 2.77851 R34 2.62133 -0.00001 0.00008 -0.00003 0.00005 2.62137 R35 2.04741 -0.00000 0.00001 -0.00000 0.00000 2.04742 R36 2.61964 0.00002 -0.00004 0.00003 -0.00001 2.61963 R37 2.04876 -0.00000 0.00001 -0.00000 0.00001 2.04877 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00001 2.04307 R39 2.04204 -0.00001 -0.00001 -0.00001 -0.00002 2.04202 R40 2.65273 0.00001 0.00000 0.00003 0.00003 2.65276 R41 2.65174 -0.00002 0.00005 -0.00003 0.00002 2.65176 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61716 0.00002 -0.00004 0.00002 -0.00002 2.61714 R44 2.05013 -0.00001 0.00000 -0.00002 -0.00001 2.05012 R45 2.61888 0.00001 -0.00002 0.00001 -0.00001 2.61887 R46 2.04854 0.00000 -0.00003 0.00001 -0.00002 2.04852 R47 2.65183 -0.00002 0.00005 -0.00003 0.00002 2.65185 R48 2.04986 -0.00001 0.00001 -0.00001 -0.00000 2.04986 R49 2.64954 -0.00000 -0.00000 -0.00001 -0.00001 2.64953 R50 2.05013 -0.00001 0.00002 -0.00001 0.00000 2.05013 R51 2.69961 -0.00000 -0.00003 0.00000 -0.00002 2.69959 A1 1.56324 -0.00001 0.00002 -0.00003 -0.00001 1.56323 A2 1.86958 -0.00000 -0.00009 0.00000 -0.00009 1.86949 A3 2.09789 0.00000 0.00002 0.00003 0.00005 2.09794 A4 1.91028 -0.00000 0.00000 -0.00001 -0.00001 1.91028 A5 2.27463 -0.00000 -0.00004 -0.00001 -0.00004 2.27459 A6 1.95682 -0.00000 -0.00003 0.00003 0.00000 1.95682 A7 1.79361 0.00000 -0.00003 0.00001 -0.00002 1.79358 A8 1.79188 -0.00003 0.00003 -0.00005 -0.00002 1.79186 A9 1.87355 0.00000 -0.00002 -0.00003 -0.00005 1.87351 A10 1.90490 -0.00000 -0.00009 0.00001 -0.00008 1.90482 A11 1.93150 0.00000 0.00003 -0.00000 0.00003 1.93153 A12 1.91899 0.00000 -0.00000 0.00004 0.00003 1.91902 A13 1.90848 -0.00000 0.00002 -0.00001 0.00000 1.90849 A14 1.92574 0.00000 0.00007 -0.00000 0.00006 1.92580 A15 1.94261 0.00000 0.00003 -0.00003 0.00000 1.94261 A16 1.97267 -0.00000 -0.00002 -0.00001 -0.00003 1.97263 A17 1.85447 -0.00000 -0.00006 0.00002 -0.00004 1.85443 A18 1.92016 -0.00001 0.00003 -0.00003 -0.00000 1.92016 A19 1.89873 -0.00000 0.00006 -0.00001 0.00005 1.89878 A20 1.87137 0.00001 -0.00004 0.00006 0.00002 1.87139 A21 1.94729 -0.00002 -0.00001 -0.00005 -0.00006 1.94724 A22 1.89196 0.00000 0.00005 -0.00001 0.00004 1.89200 A23 1.87694 0.00001 -0.00003 0.00002 -0.00001 1.87692 A24 1.89611 0.00001 -0.00011 0.00005 -0.00006 1.89604 A25 1.94520 0.00001 0.00007 -0.00000 0.00007 1.94527 A26 1.90532 -0.00000 0.00003 -0.00001 0.00002 1.90535 A27 2.14807 0.00001 -0.00007 0.00006 -0.00002 2.14806 A28 2.10607 -0.00001 0.00004 -0.00003 0.00001 2.10608 A29 2.02904 -0.00001 0.00003 -0.00003 0.00000 2.02904 A30 1.92636 0.00001 -0.00004 0.00004 0.00000 1.92636 A31 1.93086 -0.00000 -0.00004 0.00001 -0.00003 1.93084 A32 1.91969 -0.00000 -0.00001 -0.00001 -0.00002 1.91967 A33 1.89934 -0.00000 0.00002 -0.00001 0.00001 1.89935 A34 1.89625 -0.00000 0.00005 -0.00003 0.00002 1.89627 A35 1.89055 0.00000 0.00002 -0.00001 0.00001 1.89057 A36 1.98168 0.00000 0.00002 -0.00001 0.00001 1.98169 A37 2.10790 0.00000 0.00004 -0.00001 0.00003 2.10793 A38 2.19322 -0.00001 -0.00006 0.00002 -0.00004 2.19318 A39 2.08309 -0.00001 -0.00001 -0.00000 -0.00001 2.08308 A40 2.04182 -0.00000 0.00005 -0.00003 0.00002 2.04184 A41 2.15828 0.00001 -0.00004 0.00003 -0.00001 2.15827 A42 2.13459 0.00000 -0.00000 0.00001 0.00000 2.13459 A43 2.05656 0.00001 -0.00005 0.00004 -0.00001 2.05655 A44 2.09201 -0.00001 0.00005 -0.00004 0.00001 2.09202 A45 2.00000 -0.00001 0.00004 -0.00006 -0.00002 1.99998 A46 2.07767 -0.00002 0.00012 -0.00010 0.00002 2.07769 A47 2.20552 0.00003 -0.00015 0.00015 -0.00000 2.20552 A48 2.04873 -0.00000 0.00002 -0.00001 0.00001 2.04874 A49 2.11040 0.00000 0.00007 -0.00002 0.00005 2.11045 A50 2.12405 0.00000 -0.00009 0.00003 -0.00006 2.12399 A51 2.06644 0.00000 -0.00001 0.00001 0.00000 2.06644 A52 2.12112 -0.00000 0.00002 -0.00001 0.00001 2.12113 A53 2.09562 -0.00000 -0.00001 -0.00000 -0.00001 2.09561 A54 1.92705 0.00001 -0.00001 0.00003 0.00002 1.92707 A55 2.14417 -0.00002 0.00004 -0.00006 -0.00002 2.14415 A56 2.21194 0.00000 -0.00003 0.00003 0.00000 2.21195 A57 1.92301 0.00002 -0.00006 0.00007 0.00001 1.92302 A58 2.10550 -0.00002 0.00003 -0.00011 -0.00008 2.10542 A59 2.25468 0.00000 0.00003 0.00003 0.00006 2.25474 A60 2.06896 0.00001 -0.00005 0.00003 -0.00001 2.06895 A61 2.08494 -0.00000 0.00004 -0.00001 0.00003 2.08497 A62 2.12928 -0.00001 0.00000 -0.00002 -0.00001 2.12927 A63 2.12540 0.00003 -0.00012 0.00015 0.00003 2.12543 A64 2.08608 -0.00002 0.00010 -0.00010 -0.00000 2.08608 A65 2.07171 -0.00001 0.00002 -0.00005 -0.00002 2.07168 A66 2.00192 0.00001 0.00002 0.00002 0.00003 2.00195 A67 2.12292 -0.00000 -0.00005 0.00002 -0.00004 2.12288 A68 2.15834 -0.00001 0.00004 -0.00003 0.00000 2.15834 A69 2.10999 0.00000 0.00000 0.00001 0.00001 2.11000 A70 2.10207 0.00001 -0.00003 0.00009 0.00006 2.10213 A71 2.07112 -0.00001 0.00003 -0.00010 -0.00007 2.07105 A72 2.11081 0.00001 -0.00004 0.00005 0.00001 2.11082 A73 2.07392 -0.00001 0.00003 -0.00004 -0.00001 2.07392 A74 2.09845 -0.00000 0.00001 -0.00001 -0.00000 2.09845 A75 2.09139 -0.00000 -0.00001 0.00001 0.00000 2.09139 A76 2.09847 0.00000 0.00002 -0.00001 0.00001 2.09848 A77 2.09332 0.00000 -0.00001 -0.00000 -0.00001 2.09332 A78 2.09055 -0.00000 0.00002 -0.00001 0.00001 2.09056 A79 2.09963 0.00000 -0.00003 0.00002 -0.00001 2.09961 A80 2.09301 -0.00000 0.00001 -0.00000 0.00000 2.09301 A81 2.09192 0.00000 0.00000 -0.00001 -0.00000 2.09191 A82 2.09501 -0.00000 -0.00001 -0.00000 -0.00001 2.09500 A83 2.09626 0.00000 0.00000 0.00001 0.00001 2.09627 A84 3.14156 -0.00000 0.00008 -0.00001 0.00007 3.14163 A85 3.14152 -0.00000 0.00002 -0.00001 0.00001 3.14153 D1 0.00699 0.00000 0.00006 -0.00003 0.00002 0.00701 D2 3.12051 0.00000 0.00016 0.00006 0.00022 3.12073 D3 -0.00371 -0.00000 0.00000 0.00004 0.00005 -0.00367 D4 3.13954 -0.00000 0.00082 -0.00003 0.00079 3.14033 D5 -2.80449 -0.00000 -0.00069 0.00006 -0.00063 -2.80511 D6 -0.72526 0.00000 -0.00075 0.00010 -0.00066 -0.72592 D7 1.39720 0.00000 -0.00071 0.00010 -0.00062 1.39659 D8 3.11377 0.00000 -0.00047 0.00042 -0.00005 3.11373 D9 -0.00123 0.00000 0.00009 -0.00003 0.00006 -0.00117 D10 -0.98127 0.00000 -0.00007 0.00033 0.00025 -0.98102 D11 1.10589 -0.00000 -0.00018 0.00035 0.00017 1.10606 D12 -3.11943 -0.00000 -0.00014 0.00035 0.00021 -3.11922 D13 2.12744 0.00000 -0.00077 0.00089 0.00012 2.12756 D14 -2.06859 -0.00000 -0.00088 0.00091 0.00004 -2.06855 D15 -0.01072 0.00000 -0.00083 0.00091 0.00008 -0.01064 D16 -0.00378 0.00000 -0.00009 0.00001 -0.00008 -0.00386 D17 -3.13839 -0.00000 0.00010 -0.00011 -0.00001 -3.13840 D18 -3.11523 -0.00000 0.00055 -0.00051 0.00004 -3.11519 D19 0.03334 -0.00000 0.00074 -0.00062 0.00011 0.03346 D20 -0.00816 -0.00000 -0.00010 0.00001 -0.00009 -0.00825 D21 -3.12007 -0.00000 -0.00021 -0.00009 -0.00030 -3.12036 D22 0.00530 0.00000 0.00010 0.00002 0.00013 0.00542 D23 -3.13655 0.00000 -0.00036 0.00005 -0.00031 -3.13686 D24 0.00593 -0.00000 -0.00007 0.00004 -0.00002 0.00591 D25 -3.14029 -0.00000 -0.00005 0.00002 -0.00003 -3.14032 D26 0.00687 -0.00000 0.00004 0.00002 0.00006 0.00693 D27 3.14114 0.00000 -0.00015 0.00014 -0.00001 3.14113 D28 -0.00813 0.00000 0.00002 -0.00004 -0.00002 -0.00815 D29 3.13820 0.00000 -0.00000 -0.00001 -0.00001 3.13819 D30 -0.92352 0.00000 -0.00002 -0.00021 -0.00023 -0.92375 D31 1.24763 -0.00000 0.00002 -0.00028 -0.00026 1.24738 D32 -2.98789 0.00000 -0.00008 -0.00019 -0.00027 -2.98816 D33 -2.99367 0.00000 0.00010 -0.00022 -0.00012 -2.99379 D34 -0.82252 -0.00000 0.00015 -0.00029 -0.00015 -0.82267 D35 1.22514 0.00000 0.00005 -0.00021 -0.00016 1.22498 D36 1.17268 -0.00000 0.00001 -0.00023 -0.00022 1.17246 D37 -2.93936 -0.00001 0.00006 -0.00030 -0.00025 -2.93960 D38 -0.89170 -0.00000 -0.00004 -0.00022 -0.00026 -0.89196 D39 1.15744 -0.00000 0.00044 -0.00015 0.00028 1.15773 D40 -0.92727 0.00000 0.00045 -0.00014 0.00031 -0.92696 D41 -3.02724 -0.00000 0.00044 -0.00016 0.00028 -3.02696 D42 -3.07498 -0.00000 0.00036 -0.00016 0.00020 -3.07478 D43 1.12350 0.00000 0.00037 -0.00015 0.00022 1.12372 D44 -0.97648 -0.00000 0.00036 -0.00017 0.00019 -0.97629 D45 -0.96851 -0.00000 0.00042 -0.00016 0.00026 -0.96825 D46 -3.05322 0.00000 0.00044 -0.00015 0.00029 -3.05293 D47 1.12999 -0.00000 0.00042 -0.00017 0.00026 1.13025 D48 -3.09907 -0.00000 0.00021 -0.00017 0.00004 -3.09903 D49 0.04740 0.00000 0.00017 -0.00009 0.00008 0.04748 D50 1.12382 0.00000 0.00021 -0.00013 0.00008 1.12390 D51 -2.01289 0.00000 0.00017 -0.00005 0.00012 -2.01277 D52 -0.98892 -0.00000 0.00016 -0.00016 -0.00001 -0.98893 D53 2.15755 -0.00000 0.00012 -0.00008 0.00004 2.15759 D54 1.12833 -0.00000 0.00047 -0.00025 0.00022 1.12855 D55 -0.97484 -0.00000 0.00049 -0.00027 0.00022 -0.97462 D56 -3.06273 -0.00000 0.00050 -0.00026 0.00023 -3.06250 D57 -1.07214 0.00000 0.00045 -0.00019 0.00026 -1.07187 D58 3.10788 0.00000 0.00048 -0.00021 0.00026 3.10814 D59 1.01998 0.00000 0.00048 -0.00021 0.00028 1.02026 D60 -3.11731 -0.00000 0.00045 -0.00024 0.00021 -3.11711 D61 1.06270 -0.00000 0.00047 -0.00027 0.00021 1.06291 D62 -1.02519 -0.00000 0.00048 -0.00026 0.00022 -1.02497 D63 1.93081 -0.00000 -0.00105 -0.00014 -0.00119 1.92962 D64 -1.24246 -0.00000 -0.00093 -0.00003 -0.00096 -1.24343 D65 -2.16902 -0.00001 -0.00100 -0.00021 -0.00121 -2.17023 D66 0.94089 -0.00000 -0.00088 -0.00010 -0.00099 0.93990 D67 -0.10689 -0.00000 -0.00093 -0.00020 -0.00113 -0.10802 D68 3.00302 -0.00000 -0.00081 -0.00010 -0.00091 3.00211 D69 -0.00122 -0.00000 -0.00004 -0.00000 -0.00004 -0.00126 D70 3.14136 0.00000 -0.00003 0.00005 0.00002 3.14138 D71 3.13569 -0.00000 0.00000 -0.00008 -0.00008 3.13561 D72 -0.00492 -0.00000 0.00001 -0.00004 -0.00002 -0.00494 D73 3.14123 -0.00000 0.00003 -0.00003 -0.00001 3.14122 D74 0.00795 -0.00000 0.00002 -0.00004 -0.00002 0.00793 D75 0.00420 0.00000 -0.00001 0.00005 0.00003 0.00423 D76 -3.12908 0.00000 -0.00002 0.00004 0.00002 -3.12906 D77 -3.13852 0.00000 -0.00000 0.00005 0.00005 -3.13847 D78 0.00308 0.00000 -0.00001 0.00005 0.00004 0.00312 D79 0.00211 -0.00000 -0.00001 0.00001 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00002 0.00001 -0.00001 -3.13949 D81 -0.00080 -0.00000 0.00001 -0.00003 -0.00002 -0.00082 D82 -3.14099 -0.00000 -0.00001 -0.00001 -0.00002 -3.14101 D83 3.13231 -0.00000 0.00002 -0.00002 -0.00000 3.13231 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 0.00005 -0.00000 -0.00006 -0.00005 -0.00010 -0.00005 D86 3.13981 0.00000 -0.00097 0.00003 -0.00093 3.13887 D87 -3.14126 -0.00000 0.00045 -0.00008 0.00037 -3.14089 D88 -0.00151 0.00000 -0.00046 0.00000 -0.00046 -0.00197 D89 -3.11103 -0.00000 -0.00714 -0.00008 -0.00722 -3.11825 D90 0.03100 -0.00000 -0.00718 -0.00006 -0.00725 0.02375 D91 0.03027 -0.00000 -0.00766 -0.00005 -0.00771 0.02256 D92 -3.11088 -0.00000 -0.00771 -0.00003 -0.00774 -3.11862 D93 -3.14143 -0.00000 0.00000 -0.00001 -0.00001 -3.14144 D94 0.00166 0.00000 0.00001 0.00001 0.00002 0.00168 D95 0.00016 -0.00000 0.00001 -0.00001 0.00000 0.00016 D96 -3.13994 0.00000 0.00002 0.00001 0.00003 -3.13991 D97 3.14082 0.00000 -0.00000 0.00002 0.00002 3.14084 D98 -0.00228 -0.00000 -0.00001 -0.00000 -0.00001 -0.00229 D99 -0.00215 0.00000 0.00002 0.00000 0.00002 -0.00213 D100 3.13794 -0.00000 0.00001 -0.00002 -0.00001 3.13792 D101 -3.14033 -0.00000 -0.00044 -0.00000 -0.00045 -3.14078 D102 0.00340 -0.00000 -0.00102 0.00002 -0.00101 0.00240 D103 0.00082 -0.00000 -0.00040 -0.00002 -0.00042 0.00040 D104 -3.13863 -0.00000 -0.00098 0.00000 -0.00098 -3.13961 D105 3.14065 0.00000 0.00039 -0.00001 0.00038 3.14102 D106 0.00021 0.00000 0.00027 -0.00001 0.00026 0.00047 D107 -0.00052 0.00000 0.00034 0.00001 0.00035 -0.00017 D108 -3.14095 0.00000 0.00022 0.00001 0.00023 -3.14072 D109 -0.00056 0.00000 0.00018 0.00002 0.00020 -0.00036 D110 -3.14112 0.00000 -0.00009 0.00002 -0.00006 -3.14119 D111 3.13893 0.00000 0.00075 -0.00000 0.00075 3.13968 D112 -0.00164 0.00000 0.00048 0.00000 0.00049 -0.00115 D113 -0.00005 -0.00000 -0.00007 0.00001 -0.00007 -0.00011 D114 -3.14113 -0.00000 -0.00018 0.00001 -0.00017 -3.14130 D115 3.14037 0.00000 0.00005 0.00000 0.00005 3.14043 D116 -0.00071 0.00000 -0.00005 0.00001 -0.00005 -0.00076 D117 -0.00002 0.00000 0.00010 -0.00000 0.00009 0.00007 D118 -3.14145 0.00000 -0.00003 -0.00000 -0.00003 -3.14148 D119 3.14055 0.00000 0.00036 -0.00001 0.00035 3.14090 D120 -0.00088 0.00000 0.00024 -0.00001 0.00023 -0.00064 D121 0.00032 -0.00000 -0.00015 -0.00001 -0.00016 0.00016 D122 -3.14144 -0.00000 -0.00003 -0.00001 -0.00004 -3.14148 D123 3.14141 -0.00000 -0.00005 -0.00001 -0.00006 3.14135 D124 -0.00035 -0.00000 0.00008 -0.00001 0.00006 -0.00029 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.032737 0.000006 NO RMS Displacement 0.004853 0.000004 NO Predicted change in Energy=-5.742726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751588 -1.718308 2.561898 2 9 0 -3.568771 -1.141057 1.732726 3 9 0 -7.011199 -1.110507 -1.435951 4 8 0 -0.873499 0.288581 -1.259710 5 7 0 -2.128916 2.040643 0.729336 6 7 0 1.549848 -1.018009 0.230005 7 7 0 -1.822166 2.742203 -0.384307 8 7 0 -3.482288 3.762009 0.749591 9 7 0 8.659471 0.934588 -1.668897 10 6 0 -1.561050 -0.210585 -0.139454 11 6 0 -0.887043 -1.563180 0.255980 12 6 0 -1.436754 0.801366 1.024395 13 6 0 -3.038285 -0.457754 -0.476177 14 6 0 -0.806055 -2.515110 -0.940624 15 6 0 0.478173 -1.384745 0.866054 16 6 0 -3.968952 -0.906421 0.462694 17 6 0 -3.519825 -0.243225 -1.769947 18 6 0 2.651860 -0.969907 1.055194 19 6 0 -5.304357 -1.133157 0.172293 20 6 0 -4.851765 -0.456765 -2.112770 21 6 0 -3.119663 2.660383 1.389192 22 6 0 2.404291 -1.319368 2.360537 23 6 0 -5.723008 -0.898690 -1.129244 24 6 0 3.948391 -0.565693 0.491748 25 6 0 -2.664074 3.762154 -0.328603 26 6 0 5.113440 -0.523521 1.273720 27 6 0 4.032978 -0.210308 -0.863116 28 6 0 6.325152 -0.139025 0.724223 29 6 0 5.239763 0.175848 -1.424471 30 6 0 6.395841 0.213959 -0.632116 31 6 0 7.643460 0.611102 -1.203526 32 1 0 -1.527541 -2.012321 1.020950 33 1 0 -0.378539 1.025880 1.180479 34 1 0 -1.857603 0.401699 1.946812 35 1 0 -0.152171 -2.102725 -1.710421 36 1 0 -1.797562 -2.678455 -1.370527 37 1 0 -0.405816 -3.481429 -0.622955 38 1 0 -1.072202 1.243822 -1.316999 39 1 0 -2.816113 0.094038 -2.522485 40 1 0 -5.989238 -1.480015 0.936810 41 1 0 -5.211973 -0.286745 -3.121109 42 1 0 -3.532493 2.284599 2.315060 43 1 0 3.087628 -1.365561 3.196356 44 1 0 -2.678637 4.527957 -1.092121 45 1 0 5.080774 -0.794204 2.323776 46 1 0 3.134412 -0.241346 -1.468702 47 1 0 7.218890 -0.110622 1.338292 48 1 0 5.293197 0.448745 -2.473111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436919 0.000000 3 F 8.752889 4.678862 0.000000 4 O 4.612288 4.273527 6.297608 0.000000 5 N 5.077923 3.633619 6.201202 2.932934 0.000000 6 N 2.562296 5.336063 8.722126 3.130342 4.810196 7 N 5.933000 4.755225 6.547930 2.772465 1.351474 8 N 7.158494 5.001409 6.400877 4.786207 2.189778 9 N 9.352653 12.861153 15.805271 9.563592 11.106943 10 C 3.862489 2.898583 5.674054 1.406011 2.478972 11 C 2.833096 3.090410 6.369680 2.393014 3.841075 12 C 3.674440 2.969888 6.386157 2.407767 1.449812 13 C 5.018170 2.372251 4.138997 2.420173 2.919282 14 C 3.915201 4.082576 6.381385 2.822595 5.029276 15 C 1.749830 4.145873 7.839970 3.024221 4.306842 16 C 5.229657 1.352102 3.591903 3.738520 3.484541 17 C 6.259849 3.616243 3.612952 2.747035 3.660205 18 C 2.537971 6.259760 9.979994 4.401219 5.659100 19 C 6.536596 2.333939 2.345265 4.868724 4.524018 20 C 7.405509 4.111224 2.355551 4.136405 4.661386 21 C 5.961103 3.843262 6.111064 4.205637 1.342038 22 C 1.712054 6.008612 10.154230 5.141557 5.873709 23 C 7.497779 3.590313 1.341033 4.994434 5.001150 24 C 3.979145 7.640602 11.141160 5.200771 6.616880 25 C 7.075112 5.395279 6.623182 4.017316 2.090270 26 C 4.702411 8.716239 12.437594 6.551429 7.702143 27 C 4.977179 8.086488 11.095600 4.947697 6.750676 28 C 6.077483 9.995542 13.545050 7.479266 8.730535 29 C 6.294655 9.449466 12.318316 6.116521 7.900239 30 C 6.767051 10.330636 13.496262 7.296763 8.823934 31 C 8.191610 11.722020 14.757269 8.523249 10.063741 32 H 2.766837 2.330740 6.076194 3.305047 4.107701 33 H 3.273541 3.895917 7.443254 2.596751 2.072943 34 H 3.417694 2.313877 6.347394 3.356046 2.059611 35 H 4.383750 4.945020 6.935855 2.538070 5.198792 36 H 4.783723 3.889853 5.444699 3.109577 5.175819 37 H 3.819878 4.585942 7.064935 3.851904 5.940627 38 H 5.210207 4.606661 6.389734 0.977369 2.437018 39 H 6.470242 4.494304 4.497803 2.325122 3.851734 40 H 6.938042 2.570416 2.609776 5.841525 5.228783 41 H 8.361219 5.195159 2.599145 4.755855 5.454164 42 H 5.868351 3.474989 6.139888 4.881938 2.131681 43 H 2.446233 6.819111 11.113489 6.187346 6.700802 44 H 8.008378 6.396079 7.119101 4.610740 3.131554 45 H 4.433117 8.676651 12.666941 7.033290 7.909376 46 H 4.909685 7.482732 10.182825 4.048191 6.143409 47 H 6.775535 10.843939 14.532434 8.508569 9.611465 48 H 7.118542 9.937354 12.446089 6.286982 8.238784 6 7 8 9 10 6 N 0.000000 7 N 5.087932 0.000000 8 N 6.959952 2.254270 0.000000 9 N 7.613489 10.713654 12.699044 0.000000 10 C 3.235138 2.974407 4.501452 10.397580 0.000000 11 C 2.497263 4.452050 5.944458 10.053852 1.562103 12 C 3.586220 2.428957 3.609035 10.450136 1.547269 13 C 4.675847 3.424487 4.416566 11.840554 1.535154 14 C 3.026873 5.383429 7.030027 10.100841 2.553962 15 C 1.299053 4.887399 6.495221 8.873496 2.558931 16 C 5.524830 4.317240 4.702488 12.938705 2.577744 17 C 5.504696 3.703354 4.731954 12.236532 2.548798 18 C 1.377563 5.989060 7.753205 6.865797 4.444363 19 C 6.855415 5.239645 5.255080 14.235662 3.867903 20 C 6.839900 4.732805 5.278886 13.589937 3.844916 21 C 6.056287 2.198975 1.324449 12.291390 3.606729 22 C 2.315180 6.472517 7.941496 7.774570 4.816979 23 C 7.399745 5.387727 5.502087 14.508889 4.333020 24 C 2.454813 6.708874 8.602935 5.395694 5.556839 25 C 6.396807 1.323711 1.353506 11.747944 4.127360 26 C 3.746071 7.843255 9.619096 4.833158 6.829627 27 C 2.830766 6.574899 8.652130 4.833685 5.640642 28 C 4.880614 8.712583 10.554837 3.511228 7.933677 29 C 4.216404 7.585445 9.677876 3.511387 6.931930 30 C 5.073918 8.601690 10.586558 2.591958 7.983425 31 C 6.468471 9.737083 11.727112 1.163397 9.302173 32 H 3.329350 4.966594 6.102259 10.940511 2.143342 33 H 2.966404 2.734663 4.159967 9.476967 2.160880 34 H 4.071083 3.303534 3.919774 11.134010 2.194389 35 H 2.799774 5.293467 7.178889 9.320517 2.834267 36 H 4.064964 5.509697 6.986614 11.067639 2.768005 37 H 3.258927 6.387222 7.988489 10.137783 3.502393 38 H 3.792656 1.917683 4.052232 9.742942 1.934137 39 H 5.279627 3.545774 4.960271 11.537945 2.710500 40 H 7.586227 6.077579 5.813663 15.073311 4.730608 41 H 7.582014 5.306166 5.862298 14.000626 4.714372 42 H 6.409747 3.228189 2.153127 12.897226 4.017110 43 H 3.359285 7.334914 8.685761 7.746407 5.837106 44 H 7.098298 2.103202 2.150450 11.907882 4.960883 45 H 4.111131 8.215258 9.826656 5.633581 7.107879 46 H 2.449419 5.886013 8.045396 5.652361 4.880083 47 H 5.847195 9.635697 11.395572 3.494414 8.903992 48 H 4.844674 7.762181 9.918300 3.494940 7.270583 11 12 13 14 15 11 C 0.000000 12 C 2.546315 0.000000 13 C 2.527026 2.530218 0.000000 14 C 1.531206 3.906161 3.071038 0.000000 15 C 1.505937 2.910515 3.876387 2.488182 0.000000 16 C 3.157883 3.105491 1.396038 3.815901 4.490926 17 C 3.574661 3.638503 1.397048 3.635077 4.922962 18 C 3.676214 4.455908 5.914825 4.281135 2.220986 19 C 4.438985 4.407586 2.451890 4.835608 5.829431 20 C 4.749120 4.804893 2.442774 4.688121 6.175984 21 C 4.909913 2.534009 3.634420 6.129156 5.438856 22 C 3.914267 4.586547 6.197658 4.757498 2.438787 23 C 5.074145 5.089236 2.797974 5.179269 6.532390 24 C 4.942873 5.581429 7.054231 5.334479 3.585158 25 C 5.644356 3.478963 4.239038 6.575017 6.147479 26 C 6.174341 6.687490 8.337691 6.626474 4.732187 27 C 5.223912 5.874024 7.086164 5.360444 4.123830 28 C 7.366357 7.824425 9.445449 7.698805 5.979890 29 C 6.586797 7.138915 8.356243 6.635305 5.509509 30 C 7.548996 8.027367 9.459294 7.707807 6.310242 31 C 8.923404 9.351477 10.759701 9.013136 7.720615 32 H 1.094141 2.815153 2.634467 2.149678 2.107305 33 H 2.795801 1.092972 3.466977 4.149753 2.577582 34 H 2.767968 1.089817 2.829055 4.236840 3.132933 35 H 2.167459 4.190838 3.543859 1.090968 2.747918 36 H 2.172189 4.239691 2.696436 1.092970 3.443101 37 H 2.164206 4.703077 4.011739 1.093105 2.719314 38 H 3.223012 2.410559 2.732732 3.787091 3.752165 39 H 3.766636 3.870827 2.131011 3.653802 4.951900 40 H 5.148091 5.092886 3.427780 5.609061 6.468500 41 H 5.633740 5.711520 3.427802 5.397429 7.034261 42 H 5.103295 2.873659 3.944078 6.408600 5.625758 43 H 4.948018 5.466537 7.199891 5.796278 3.498561 44 H 6.490696 4.461995 5.036472 7.289328 6.982832 45 H 6.362542 6.834647 8.594885 6.947847 4.863910 46 H 4.570982 5.310211 6.255727 4.579972 3.716725 47 H 8.305870 8.709215 10.422209 8.681864 6.876312 48 H 7.049195 7.592703 8.615282 6.952253 6.139720 16 17 18 19 20 16 C 0.000000 17 C 2.371967 0.000000 18 C 6.647574 6.826359 0.000000 19 C 1.385297 2.783672 8.006720 0.000000 20 C 2.759449 1.391830 8.161108 2.425666 0.000000 21 C 3.781771 4.309435 6.826495 4.543642 4.998052 22 C 6.662625 7.301653 1.373803 8.015382 8.567666 23 C 2.368763 2.386242 8.655360 1.387170 1.386249 24 C 7.924725 7.809834 1.470324 9.275636 9.178133 25 C 4.911666 4.341987 7.250272 5.584449 5.076270 26 C 9.126567 9.158370 2.511253 10.493584 10.525116 27 C 8.140838 7.607119 2.482820 9.439786 8.975580 28 C 10.325980 10.156540 3.780606 11.684965 11.535725 29 C 9.462195 8.776409 3.762810 10.744377 10.134737 30 C 10.482500 9.991202 4.273868 11.804933 11.364455 31 C 11.829086 11.210247 5.702410 13.137020 12.573691 32 H 2.737728 3.858498 4.307574 3.969571 4.826015 33 H 4.140057 4.492585 3.630727 5.471888 5.749214 34 H 2.893369 4.122282 4.797034 4.169511 5.116852 35 H 4.552075 3.847385 4.098109 5.570430 4.995723 36 H 3.348990 3.009330 5.347954 4.131084 3.849024 37 H 4.528271 4.636659 4.298060 5.490219 5.579838 38 H 4.022688 2.899540 4.939284 5.077319 4.220230 39 H 3.352797 1.084099 6.620460 3.867712 2.148285 40 H 2.152987 3.867064 8.656951 1.083447 3.411865 41 H 3.843532 2.165848 8.930178 3.401682 1.084161 42 H 3.715423 4.803888 7.101077 4.405906 5.372265 43 H 7.581494 8.341597 2.220588 8.923250 9.594096 44 H 5.797830 4.891956 7.953091 6.367211 5.532781 45 H 9.239792 9.541092 2.745868 10.611066 10.883571 46 H 7.391238 6.661052 2.670900 8.642975 8.015001 47 H 11.250235 11.180284 4.655779 12.618909 12.559074 48 H 9.810343 8.868067 4.630137 11.036699 10.191665 21 22 23 24 25 21 C 0.000000 22 C 6.877209 0.000000 23 C 5.078083 8.854860 0.000000 24 C 7.821148 2.538630 9.811955 0.000000 25 C 2.091000 7.664311 5.632191 7.945309 0.000000 26 C 8.828055 3.025563 11.106016 1.403780 9.023534 27 C 8.029572 3.778172 9.783863 1.403251 7.804913 28 C 9.873368 4.409522 12.213541 2.425919 9.855649 29 C 9.163494 4.960027 11.019262 2.426814 8.748323 30 C 10.030727 5.219151 12.179968 2.803737 9.734673 31 C 11.259065 6.624058 13.451671 4.232297 10.813874 32 H 4.950214 4.211173 4.844115 5.688464 6.038010 33 H 3.198268 3.825816 6.132058 4.661521 3.871459 34 H 2.646770 4.614865 5.108277 6.063219 4.137702 35 H 6.410991 4.870508 5.729022 4.901697 6.528084 36 H 6.153632 5.781308 4.316817 6.399047 6.581633 37 H 7.009676 4.633836 5.932908 5.357537 7.593146 38 H 3.677256 5.672761 5.124023 5.634915 3.138946 39 H 4.688228 7.286579 3.372932 7.435009 4.276834 40 H 5.057867 8.514937 2.162729 9.989522 6.335482 41 H 5.779804 9.440457 2.145497 9.851031 5.539265 42 H 1.081145 6.945218 5.176380 8.210497 3.150600 43 H 7.616070 1.080591 9.826296 2.948831 8.473540 44 H 3.136758 8.482230 6.222385 8.507139 1.081492 45 H 8.947333 2.727766 11.342661 2.165833 9.369001 46 H 7.463313 4.044537 8.888263 2.147354 7.137946 47 H 10.703585 5.068177 13.198580 3.408796 10.744762 48 H 9.517612 5.902216 11.179371 3.409982 8.882328 26 27 28 29 30 26 C 0.000000 27 C 2.414864 0.000000 28 C 1.384929 2.789047 0.000000 29 C 2.790217 1.385845 2.427777 0.000000 30 C 2.412600 2.411738 1.403299 1.402068 0.000000 31 C 3.718214 3.718356 2.452925 2.452758 1.428561 32 H 6.810510 6.141363 8.078494 7.520943 8.394577 33 H 5.707116 5.016565 6.819431 6.250891 7.059528 34 H 7.064313 6.555090 8.291235 7.860609 8.649014 35 H 6.255050 4.670615 7.193005 5.860599 7.028957 36 H 7.706992 6.351725 8.764425 7.594333 8.720272 37 H 6.542843 5.519132 7.634952 6.774266 7.740705 38 H 6.935235 5.327604 7.797416 6.402579 7.569765 39 H 8.813079 7.053806 9.703512 8.130772 9.404678 40 H 11.148895 10.261419 12.389013 11.593447 12.598463 41 H 11.224292 9.517011 12.161975 10.598649 11.882219 42 H 9.149977 8.576813 10.275110 9.766443 10.561497 43 H 2.917100 4.325230 4.254103 5.325380 5.300599 44 H 9.582854 8.218843 10.302817 9.041701 10.058247 45 H 1.084875 3.405157 2.129860 3.875001 3.388671 46 H 3.393679 1.084029 3.873011 2.146744 3.397661 47 H 2.146527 3.873780 1.084738 3.410553 2.159924 48 H 3.875094 2.148158 3.410769 1.084883 2.158752 31 32 33 34 35 31 C 0.000000 32 H 9.794789 0.000000 33 H 8.379021 3.252125 0.000000 34 H 10.011927 2.606463 1.778904 0.000000 35 H 8.270046 3.059445 4.265760 4.749315 0.000000 36 H 9.999098 2.497160 4.716285 4.527216 1.776035 37 H 9.048576 2.473655 4.854786 4.877507 1.774188 38 H 8.739334 4.034328 2.601165 3.460996 3.492938 39 H 10.555078 4.318923 4.530125 4.581268 3.547083 40 H 13.957230 4.494126 6.149701 4.650953 6.439484 41 H 13.028638 5.805971 6.602175 6.116337 5.557825 42 H 11.835665 4.915086 3.580374 2.546797 6.846874 43 H 6.634890 5.143003 4.668733 5.398136 5.925890 44 H 11.040826 6.968883 4.766519 5.189916 7.122589 45 H 4.580841 6.844778 5.867191 7.050770 6.735777 46 H 4.596575 5.573915 4.578738 6.082718 3.784810 47 H 2.676188 8.956407 7.683585 9.111284 8.221659 48 H 2.676180 8.049085 6.771292 8.406656 6.061661 36 37 38 39 40 36 H 0.000000 37 H 1.772170 0.000000 38 H 3.989143 4.822216 0.000000 39 H 3.170358 4.711869 2.411726 0.000000 40 H 4.932566 6.132954 6.056087 4.951069 0.000000 41 H 4.521395 6.288555 4.768139 2.498698 4.300551 42 H 6.420704 7.187150 4.508670 5.358507 4.701860 43 H 6.815071 5.591797 6.669591 8.348037 9.354580 44 H 7.265409 8.338831 3.662888 4.660953 7.153487 45 H 8.031797 6.782851 7.434238 9.307848 11.177620 46 H 5.502136 4.873053 4.463668 6.052411 9.516395 47 H 9.758477 8.564169 8.810635 10.754012 13.284995 48 H 7.827766 7.165759 6.518208 8.117214 11.943242 41 42 43 44 45 41 H 0.000000 42 H 6.243748 0.000000 43 H 10.486066 7.610937 0.000000 44 H 5.806543 4.167807 9.293783 0.000000 45 H 11.655253 9.146992 2.249550 10.010105 0.000000 46 H 8.508504 8.071238 4.798835 7.528586 4.298472 47 H 13.207711 11.058183 4.700489 11.197516 2.451531 48 H 10.550803 10.207338 6.348157 9.060753 4.959855 46 47 48 46 H 0.000000 47 H 4.957748 0.000000 48 H 2.478995 4.306736 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741045 0.0623189 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3459924367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000009 -0.000203 0.000011 Rot= 1.000000 -0.000106 -0.000013 0.000030 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3418 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2295 2162. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944258 A.U. after 8 cycles NFock= 8 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 0.000034031 -0.000004657 0.000039817 2 9 0.000004780 -0.000002936 0.000001208 3 9 -0.000010336 0.000000968 -0.000008004 4 8 -0.000025464 0.000003158 0.000012091 5 7 -0.000010534 0.000009685 -0.000023388 6 7 -0.000020497 -0.000012493 -0.000013749 7 7 -0.000018309 0.000001677 0.000033415 8 7 -0.000035259 0.000024176 0.000010277 9 7 0.000014937 0.000006182 -0.000002508 10 6 -0.000000205 0.000001589 -0.000019243 11 6 0.000005079 -0.000000225 -0.000002896 12 6 -0.000003615 -0.000020317 0.000004670 13 6 0.000012912 -0.000006940 0.000062078 14 6 -0.000002667 0.000030295 0.000020213 15 6 -0.000006542 0.000010248 -0.000053712 16 6 0.000036307 0.000014884 -0.000036015 17 6 -0.000006083 0.000001356 -0.000008735 18 6 0.000045046 0.000010983 0.000012311 19 6 -0.000036481 -0.000003644 -0.000026516 20 6 0.000022300 0.000012238 -0.000013540 21 6 0.000028131 -0.000007069 0.000009676 22 6 -0.000033203 -0.000008543 -0.000020827 23 6 0.000004519 -0.000010098 0.000045410 24 6 -0.000027016 -0.000002622 -0.000013384 25 6 0.000033104 -0.000013672 -0.000019504 26 6 -0.000018834 -0.000007485 0.000001455 27 6 -0.000000131 -0.000012509 0.000049770 28 6 0.000026921 0.000012504 -0.000027199 29 6 0.000008275 0.000010339 -0.000025855 30 6 -0.000005295 -0.000006694 0.000028265 31 6 -0.000011209 -0.000000724 -0.000004753 32 1 -0.000009662 -0.000008126 -0.000006642 33 1 -0.000001879 0.000001559 0.000005187 34 1 0.000003792 -0.000003666 0.000004588 35 1 0.000000116 -0.000003905 -0.000007741 36 1 -0.000002978 -0.000002506 -0.000005257 37 1 0.000006892 -0.000002430 -0.000005771 38 1 0.000011367 -0.000006444 0.000001767 39 1 -0.000008995 0.000002062 -0.000006986 40 1 0.000005908 0.000000588 0.000000023 41 1 0.000003444 0.000003357 0.000003373 42 1 0.000002596 -0.000012742 0.000000257 43 1 -0.000005661 -0.000002779 0.000003522 44 1 -0.000004395 0.000003949 0.000009224 45 1 0.000001879 -0.000001971 -0.000005462 46 1 -0.000003248 0.000003490 -0.000006333 47 1 -0.000005509 -0.000001456 -0.000004476 48 1 0.000001666 0.000001368 0.000009903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062078 RMS 0.000017011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037137 RMS 0.000008243 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= -2.83D-08 DEPred=-5.74D-08 R= 4.93D-01 Trust test= 4.93D-01 RLast= 1.55D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00030 0.00152 0.00236 0.00358 0.00460 Eigenvalues --- 0.00730 0.00977 0.01293 0.01483 0.01487 Eigenvalues --- 0.01771 0.01793 0.01830 0.02021 0.02051 Eigenvalues --- 0.02063 0.02125 0.02132 0.02154 0.02170 Eigenvalues --- 0.02172 0.02178 0.02191 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02280 Eigenvalues --- 0.02425 0.02480 0.02507 0.02891 0.03640 Eigenvalues --- 0.03803 0.04830 0.04932 0.05036 0.05398 Eigenvalues --- 0.05604 0.05646 0.05683 0.05851 0.06072 Eigenvalues --- 0.06703 0.07932 0.08838 0.09402 0.12722 Eigenvalues --- 0.14914 0.15843 0.15990 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16029 Eigenvalues --- 0.16062 0.16135 0.16237 0.16553 0.17105 Eigenvalues --- 0.17647 0.18934 0.19205 0.21948 0.22190 Eigenvalues --- 0.22566 0.22998 0.23496 0.23607 0.23991 Eigenvalues --- 0.24250 0.24480 0.24834 0.24987 0.25006 Eigenvalues --- 0.25072 0.25517 0.25816 0.26177 0.26620 Eigenvalues --- 0.27441 0.27944 0.28797 0.29391 0.31418 Eigenvalues --- 0.31856 0.32465 0.33793 0.34051 0.34431 Eigenvalues --- 0.34469 0.34495 0.34664 0.34816 0.35135 Eigenvalues --- 0.35399 0.35401 0.35452 0.35487 0.35503 Eigenvalues --- 0.35588 0.35687 0.35869 0.36061 0.36465 Eigenvalues --- 0.36718 0.40334 0.41234 0.41675 0.42446 Eigenvalues --- 0.42699 0.42946 0.44528 0.45524 0.46297 Eigenvalues --- 0.46699 0.46741 0.47446 0.47521 0.47587 Eigenvalues --- 0.48064 0.48333 0.49259 0.51741 0.52513 Eigenvalues --- 0.52853 0.54959 0.56297 0.58421 0.61391 Eigenvalues --- 0.64352 0.68566 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.78646691D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76354 0.48131 -0.40429 0.15944 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095025 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30670 0.00004 0.00003 0.00008 0.00012 3.30682 R2 3.23531 -0.00003 -0.00000 -0.00005 -0.00005 3.23526 R3 2.55510 0.00000 0.00000 0.00001 0.00002 2.55512 R4 2.53419 0.00001 -0.00001 0.00001 -0.00000 2.53418 R5 2.65698 -0.00002 -0.00001 -0.00004 -0.00004 2.65693 R6 1.84696 -0.00001 -0.00000 -0.00001 -0.00001 1.84695 R7 2.55392 -0.00002 -0.00001 -0.00003 -0.00004 2.55388 R8 2.73975 0.00001 -0.00001 0.00002 0.00002 2.73976 R9 2.53608 -0.00001 0.00001 -0.00001 -0.00000 2.53608 R10 2.45485 -0.00001 0.00001 -0.00002 -0.00002 2.45484 R11 2.60322 0.00002 0.00001 0.00003 0.00004 2.60325 R12 2.50145 -0.00001 -0.00000 -0.00001 -0.00001 2.50144 R13 2.50285 0.00002 0.00000 0.00002 0.00002 2.50286 R14 2.55776 0.00002 0.00001 0.00002 0.00004 2.55779 R15 2.19850 0.00002 0.00001 0.00000 0.00001 2.19851 R16 2.95195 -0.00001 0.00002 -0.00002 -0.00000 2.95194 R17 2.92391 -0.00000 0.00001 -0.00001 -0.00000 2.92391 R18 2.90102 -0.00003 -0.00000 -0.00004 -0.00005 2.90097 R19 2.89356 -0.00002 -0.00001 -0.00003 -0.00004 2.89352 R20 2.84581 -0.00001 -0.00000 -0.00002 -0.00003 2.84578 R21 2.06763 0.00001 -0.00000 0.00001 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00001 0.00000 -0.00000 2.05945 R24 2.63813 -0.00004 -0.00001 -0.00005 -0.00006 2.63807 R25 2.64004 0.00001 0.00001 0.00002 0.00003 2.64007 R26 2.06163 0.00000 0.00000 0.00000 0.00001 2.06164 R27 2.06541 0.00000 -0.00000 0.00001 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00001 0.00001 2.06568 R29 2.61783 0.00002 -0.00000 0.00003 0.00003 2.61786 R30 2.63018 -0.00001 -0.00001 -0.00002 -0.00003 2.63015 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59611 -0.00000 -0.00001 -0.00000 -0.00001 2.59610 R33 2.77851 -0.00002 -0.00001 -0.00003 -0.00003 2.77847 R34 2.62137 -0.00003 0.00000 -0.00004 -0.00003 2.62134 R35 2.04742 -0.00000 0.00000 -0.00001 -0.00000 2.04741 R36 2.61963 0.00002 0.00001 0.00003 0.00004 2.61967 R37 2.04877 -0.00000 0.00000 -0.00001 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04202 0.00000 0.00001 0.00000 0.00001 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65176 -0.00003 0.00000 -0.00003 -0.00003 2.65173 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61714 0.00002 0.00001 0.00002 0.00003 2.61717 R44 2.05012 -0.00000 -0.00001 -0.00000 -0.00001 2.05011 R45 2.61887 0.00002 -0.00000 0.00002 0.00001 2.61888 R46 2.04852 0.00001 -0.00000 0.00001 0.00001 2.04853 R47 2.65185 -0.00002 0.00000 -0.00003 -0.00002 2.65183 R48 2.04986 -0.00001 -0.00000 -0.00001 -0.00001 2.04985 R49 2.64953 -0.00000 0.00001 -0.00001 0.00000 2.64953 R50 2.05013 -0.00001 -0.00000 -0.00001 -0.00001 2.05012 R51 2.69959 0.00001 -0.00001 0.00001 0.00001 2.69959 A1 1.56323 -0.00000 -0.00001 -0.00002 -0.00002 1.56320 A2 1.86949 0.00001 0.00000 0.00004 0.00005 1.86953 A3 2.09794 0.00001 0.00001 0.00001 0.00002 2.09795 A4 1.91028 -0.00000 0.00000 -0.00001 -0.00001 1.91027 A5 2.27459 -0.00000 -0.00001 0.00000 -0.00001 2.27458 A6 1.95682 -0.00000 -0.00001 0.00002 0.00000 1.95683 A7 1.79358 0.00001 -0.00000 0.00002 0.00001 1.79360 A8 1.79186 -0.00002 -0.00001 -0.00003 -0.00004 1.79182 A9 1.87351 -0.00000 0.00001 -0.00001 -0.00000 1.87350 A10 1.90482 0.00000 0.00001 0.00004 0.00005 1.90487 A11 1.93153 0.00000 0.00001 -0.00000 0.00001 1.93153 A12 1.91902 0.00000 -0.00002 0.00000 -0.00002 1.91901 A13 1.90849 -0.00000 -0.00001 -0.00001 -0.00002 1.90846 A14 1.92580 -0.00000 0.00001 -0.00002 -0.00001 1.92579 A15 1.94261 0.00001 0.00001 -0.00001 0.00001 1.94261 A16 1.97263 -0.00000 -0.00001 -0.00003 -0.00004 1.97260 A17 1.85443 -0.00000 -0.00002 0.00002 -0.00000 1.85443 A18 1.92016 -0.00000 -0.00002 -0.00001 -0.00003 1.92013 A19 1.89878 -0.00000 0.00001 -0.00001 -0.00000 1.89878 A20 1.87139 0.00001 0.00003 0.00005 0.00007 1.87147 A21 1.94724 -0.00001 -0.00001 0.00001 -0.00000 1.94724 A22 1.89200 -0.00000 0.00001 -0.00003 -0.00002 1.89198 A23 1.87692 0.00000 -0.00000 0.00001 0.00001 1.87693 A24 1.89604 0.00001 -0.00000 0.00003 0.00003 1.89607 A25 1.94527 0.00000 0.00001 -0.00001 0.00000 1.94527 A26 1.90535 -0.00000 -0.00000 -0.00002 -0.00002 1.90533 A27 2.14806 0.00001 0.00001 0.00004 0.00005 2.14810 A28 2.10608 -0.00000 -0.00000 -0.00002 -0.00002 2.10606 A29 2.02904 -0.00000 -0.00001 -0.00002 -0.00003 2.02902 A30 1.92636 0.00001 0.00001 0.00003 0.00004 1.92640 A31 1.93084 0.00000 0.00001 0.00002 0.00002 1.93086 A32 1.91967 0.00000 -0.00001 0.00000 -0.00001 1.91966 A33 1.89935 -0.00000 0.00000 -0.00001 -0.00000 1.89934 A34 1.89627 -0.00001 -0.00001 -0.00003 -0.00004 1.89623 A35 1.89057 -0.00000 -0.00000 -0.00001 -0.00001 1.89056 A36 1.98169 -0.00000 0.00000 -0.00001 -0.00001 1.98168 A37 2.10793 -0.00000 0.00002 -0.00001 0.00001 2.10795 A38 2.19318 0.00001 -0.00002 0.00002 -0.00000 2.19318 A39 2.08308 -0.00001 -0.00001 -0.00001 -0.00002 2.08306 A40 2.04184 -0.00000 -0.00000 -0.00002 -0.00002 2.04182 A41 2.15827 0.00001 0.00001 0.00003 0.00004 2.15831 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05655 0.00001 0.00001 0.00003 0.00004 2.05658 A44 2.09202 -0.00001 -0.00001 -0.00003 -0.00004 2.09198 A45 1.99998 -0.00001 0.00002 -0.00003 -0.00002 1.99996 A46 2.07769 -0.00000 0.00003 -0.00005 -0.00002 2.07767 A47 2.20552 0.00001 -0.00004 0.00008 0.00003 2.20555 A48 2.04874 -0.00000 -0.00000 -0.00001 -0.00001 2.04873 A49 2.11045 -0.00000 0.00001 -0.00002 -0.00001 2.11044 A50 2.12399 0.00001 -0.00001 0.00003 0.00002 2.12401 A51 2.06644 0.00000 0.00000 0.00001 0.00001 2.06646 A52 2.12113 -0.00000 -0.00000 -0.00001 -0.00001 2.12112 A53 2.09561 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92707 0.00001 0.00000 0.00002 0.00003 1.92709 A55 2.14415 -0.00001 -0.00002 -0.00004 -0.00006 2.14409 A56 2.21195 0.00001 0.00001 0.00002 0.00003 2.21198 A57 1.92302 0.00002 0.00000 0.00004 0.00005 1.92307 A58 2.10542 -0.00002 0.00003 -0.00006 -0.00004 2.10538 A59 2.25474 -0.00000 -0.00003 0.00002 -0.00001 2.25473 A60 2.06895 0.00001 0.00001 0.00003 0.00003 2.06898 A61 2.08497 -0.00000 0.00000 -0.00001 -0.00001 2.08495 A62 2.12927 -0.00000 -0.00001 -0.00001 -0.00002 2.12925 A63 2.12543 0.00001 -0.00004 0.00007 0.00003 2.12546 A64 2.08608 -0.00000 0.00002 -0.00004 -0.00002 2.08606 A65 2.07168 -0.00001 0.00002 -0.00003 -0.00001 2.07167 A66 2.00195 -0.00000 0.00001 0.00000 0.00001 2.00197 A67 2.12288 0.00001 -0.00001 0.00002 0.00002 2.12290 A68 2.15834 -0.00000 -0.00000 -0.00003 -0.00003 2.15831 A69 2.11000 0.00000 -0.00001 0.00001 0.00000 2.11001 A70 2.10213 -0.00000 -0.00004 0.00004 -0.00000 2.10213 A71 2.07105 -0.00000 0.00005 -0.00005 0.00000 2.07105 A72 2.11082 0.00001 -0.00001 0.00003 0.00002 2.11084 A73 2.07392 -0.00000 0.00001 -0.00002 -0.00001 2.07391 A74 2.09845 -0.00001 -0.00000 -0.00002 -0.00002 2.09843 A75 2.09139 -0.00000 -0.00002 0.00001 -0.00001 2.09139 A76 2.09848 -0.00000 0.00001 -0.00001 -0.00000 2.09848 A77 2.09332 0.00000 0.00001 -0.00000 0.00001 2.09332 A78 2.09056 -0.00000 -0.00001 -0.00001 -0.00002 2.09054 A79 2.09961 0.00000 0.00001 0.00001 0.00002 2.09964 A80 2.09301 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A81 2.09191 -0.00000 0.00002 -0.00001 0.00001 2.09192 A82 2.09500 0.00000 -0.00001 0.00001 -0.00001 2.09500 A83 2.09627 -0.00000 -0.00001 0.00001 -0.00000 2.09627 A84 3.14163 -0.00001 0.00000 -0.00004 -0.00004 3.14159 A85 3.14153 0.00000 0.00001 -0.00002 -0.00001 3.14152 D1 0.00701 0.00000 0.00002 0.00001 0.00003 0.00704 D2 3.12073 0.00000 -0.00004 0.00007 0.00004 3.12076 D3 -0.00367 -0.00000 -0.00004 -0.00001 -0.00005 -0.00372 D4 3.14033 -0.00000 -0.00021 -0.00003 -0.00024 3.14009 D5 -2.80511 0.00000 -0.00005 0.00025 0.00021 -2.80491 D6 -0.72592 0.00001 -0.00006 0.00027 0.00021 -0.72571 D7 1.39659 0.00000 -0.00004 0.00027 0.00023 1.39682 D8 3.11373 0.00000 0.00000 0.00009 0.00009 3.11382 D9 -0.00117 -0.00000 -0.00001 -0.00006 -0.00007 -0.00125 D10 -0.98102 -0.00000 -0.00002 -0.00015 -0.00017 -0.98119 D11 1.10606 -0.00000 -0.00003 -0.00012 -0.00015 1.10591 D12 -3.11922 -0.00000 -0.00003 -0.00015 -0.00018 -3.11940 D13 2.12756 0.00000 -0.00000 0.00003 0.00003 2.12759 D14 -2.06855 0.00000 -0.00001 0.00006 0.00005 -2.06850 D15 -0.01064 -0.00000 -0.00001 0.00003 0.00002 -0.01061 D16 -0.00386 0.00000 0.00002 0.00011 0.00013 -0.00372 D17 -3.13840 -0.00000 -0.00001 -0.00003 -0.00004 -3.13844 D18 -3.11519 0.00000 0.00000 -0.00006 -0.00005 -3.11524 D19 0.03346 -0.00000 -0.00002 -0.00020 -0.00023 0.03323 D20 -0.00825 -0.00000 0.00001 -0.00001 -0.00000 -0.00825 D21 -3.12036 -0.00000 0.00007 -0.00008 -0.00001 -3.12037 D22 0.00542 0.00000 -0.00005 0.00001 -0.00004 0.00539 D23 -3.13686 -0.00000 0.00003 0.00002 0.00005 -3.13681 D24 0.00591 -0.00000 0.00000 -0.00001 -0.00001 0.00591 D25 -3.14032 0.00000 0.00001 0.00003 0.00004 -3.14029 D26 0.00693 -0.00000 -0.00002 -0.00011 -0.00013 0.00680 D27 3.14113 0.00000 0.00001 0.00005 0.00005 3.14118 D28 -0.00815 0.00000 0.00001 0.00007 0.00008 -0.00807 D29 3.13819 0.00000 0.00000 0.00004 0.00004 3.13823 D30 -0.92375 0.00000 -0.00009 0.00002 -0.00007 -0.92381 D31 1.24738 -0.00000 -0.00011 -0.00002 -0.00013 1.24725 D32 -2.98816 0.00000 -0.00010 0.00003 -0.00006 -2.98823 D33 -2.99379 -0.00000 -0.00010 -0.00002 -0.00011 -2.99391 D34 -0.82267 -0.00001 -0.00012 -0.00006 -0.00018 -0.82285 D35 1.22498 -0.00000 -0.00010 -0.00001 -0.00011 1.22486 D36 1.17246 0.00000 -0.00008 0.00001 -0.00007 1.17238 D37 -2.93960 -0.00000 -0.00010 -0.00004 -0.00014 -2.93974 D38 -0.89196 0.00000 -0.00009 0.00002 -0.00007 -0.89203 D39 1.15773 -0.00000 0.00005 -0.00017 -0.00013 1.15760 D40 -0.92696 0.00000 0.00005 -0.00016 -0.00012 -0.92707 D41 -3.02696 -0.00000 0.00005 -0.00016 -0.00011 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-0.00027 1.01999 D60 -3.11711 -0.00000 -0.00005 -0.00026 -0.00031 -3.11742 D61 1.06291 -0.00000 -0.00006 -0.00028 -0.00034 1.06257 D62 -1.02497 -0.00000 -0.00005 -0.00029 -0.00034 -1.02531 D63 1.92962 -0.00000 -0.00021 -0.00017 -0.00039 1.92923 D64 -1.24343 -0.00000 -0.00028 -0.00011 -0.00038 -1.24381 D65 -2.17023 -0.00000 -0.00022 -0.00022 -0.00043 -2.17067 D66 0.93990 -0.00000 -0.00028 -0.00015 -0.00043 0.93948 D67 -0.10802 -0.00001 -0.00020 -0.00021 -0.00041 -0.10843 D68 3.00211 -0.00001 -0.00026 -0.00015 -0.00040 3.00171 D69 -0.00126 0.00000 0.00002 0.00002 0.00004 -0.00122 D70 3.14138 0.00000 0.00003 0.00003 0.00006 3.14143 D71 3.13561 -0.00000 0.00000 -0.00003 -0.00003 3.13558 D72 -0.00494 -0.00000 0.00000 -0.00002 -0.00001 -0.00495 D73 3.14122 -0.00000 -0.00002 -0.00002 -0.00005 3.14118 D74 0.00793 -0.00000 -0.00002 -0.00003 -0.00005 0.00788 D75 0.00423 0.00000 -0.00000 0.00002 0.00002 0.00425 D76 -3.12906 0.00000 -0.00000 0.00002 0.00002 -3.12904 D77 -3.13847 0.00000 0.00000 0.00002 0.00002 -3.13845 D78 0.00312 0.00000 0.00000 0.00002 0.00003 0.00315 D79 0.00210 0.00000 -0.00000 0.00001 0.00000 0.00211 D80 -3.13949 0.00000 -0.00000 0.00001 0.00001 -3.13948 D81 -0.00082 -0.00000 -0.00000 -0.00001 -0.00002 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13231 -0.00000 -0.00000 -0.00001 -0.00001 3.13230 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00005 0.00000 0.00006 0.00000 0.00006 0.00001 D86 3.13887 0.00000 0.00025 0.00002 0.00027 3.13915 D87 -3.14089 0.00000 -0.00002 -0.00001 -0.00004 -3.14093 D88 -0.00197 0.00000 0.00016 0.00001 0.00017 -0.00179 D89 -3.11825 0.00000 0.00184 -0.00003 0.00182 -3.11644 D90 0.02375 0.00000 0.00181 -0.00002 0.00179 0.02555 D91 0.02256 0.00000 0.00193 -0.00001 0.00192 0.02448 D92 -3.11862 -0.00000 0.00190 -0.00001 0.00190 -3.11673 D93 -3.14144 -0.00000 -0.00001 -0.00000 -0.00001 -3.14145 D94 0.00168 0.00000 -0.00000 0.00000 0.00000 0.00168 D95 0.00016 -0.00000 -0.00001 -0.00001 -0.00002 0.00014 D96 -3.13991 -0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D97 3.14084 0.00000 0.00001 0.00001 0.00002 3.14086 D98 -0.00229 0.00000 0.00001 0.00000 0.00001 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13792 -0.00000 -0.00000 -0.00001 -0.00001 3.13791 D101 -3.14078 -0.00000 0.00009 -0.00001 0.00007 -3.14071 D102 0.00240 -0.00000 0.00022 -0.00001 0.00022 0.00261 D103 0.00040 0.00000 0.00012 -0.00002 0.00010 0.00050 D104 -3.13961 0.00000 0.00025 -0.00001 0.00024 -3.13937 D105 3.14102 0.00000 -0.00007 0.00002 -0.00005 3.14098 D106 0.00047 0.00000 -0.00004 0.00001 -0.00003 0.00044 D107 -0.00017 0.00000 -0.00010 0.00002 -0.00007 -0.00024 D108 -3.14072 0.00000 -0.00007 0.00002 -0.00006 -3.14078 D109 -0.00036 -0.00000 -0.00006 -0.00000 -0.00006 -0.00042 D110 -3.14119 0.00000 0.00001 0.00001 0.00002 -3.14116 D111 3.13968 -0.00000 -0.00019 -0.00001 -0.00020 3.13948 D112 -0.00115 -0.00000 -0.00012 0.00000 -0.00012 -0.00127 D113 -0.00011 0.00000 0.00002 -0.00001 0.00001 -0.00010 D114 -3.14130 -0.00000 0.00004 -0.00001 0.00003 -3.14127 D115 3.14043 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00001 -0.00000 0.00001 -0.00075 D117 0.00007 0.00000 -0.00002 0.00002 -0.00000 0.00007 D118 -3.14148 0.00000 0.00002 0.00002 0.00004 -3.14143 D119 3.14090 -0.00000 -0.00009 0.00001 -0.00009 3.14082 D120 -0.00064 0.00000 -0.00005 0.00001 -0.00004 -0.00068 D121 0.00016 -0.00000 0.00004 -0.00001 0.00003 0.00019 D122 -3.14148 -0.00000 0.00000 -0.00002 -0.00002 -3.14150 D123 3.14135 -0.00000 0.00002 -0.00001 0.00001 3.14136 D124 -0.00029 -0.00000 -0.00002 -0.00002 -0.00004 -0.00032 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.006000 0.000006 NO RMS Displacement 0.000950 0.000004 NO Predicted change in Energy=-3.214292D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751523 -1.717097 2.562437 2 9 0 -3.568923 -1.141249 1.732644 3 9 0 -7.010929 -1.111289 -1.436516 4 8 0 -0.873482 0.288641 -1.259481 5 7 0 -2.129194 2.040774 0.729274 6 7 0 1.549884 -1.018000 0.230177 7 7 0 -1.822089 2.742392 -0.384211 8 7 0 -3.482568 3.762175 0.749222 9 7 0 8.659486 0.933899 -1.669428 10 6 0 -1.561104 -0.210493 -0.139283 11 6 0 -0.887021 -1.562997 0.256324 12 6 0 -1.437076 0.801513 1.024547 13 6 0 -3.038248 -0.457850 -0.476152 14 6 0 -0.805897 -2.515036 -0.940158 15 6 0 0.478169 -1.384352 0.866359 16 6 0 -3.968969 -0.906663 0.462550 17 6 0 -3.519653 -0.243420 -1.770008 18 6 0 2.651882 -0.969551 1.055396 19 6 0 -5.304314 -1.133636 0.171982 20 6 0 -4.851497 -0.457177 -2.113005 21 6 0 -3.120074 2.660542 1.388902 22 6 0 2.404213 -1.318302 2.360903 23 6 0 -5.722827 -0.899251 -1.129596 24 6 0 3.948418 -0.565634 0.491797 25 6 0 -2.663986 3.762353 -0.328718 26 6 0 5.113893 -0.525181 1.273226 27 6 0 4.032596 -0.208799 -0.862698 28 6 0 6.325599 -0.140841 0.723570 29 6 0 5.239360 0.177193 -1.424228 30 6 0 6.395846 0.213645 -0.632387 31 6 0 7.643458 0.610580 -1.203965 32 1 0 -1.527532 -2.012106 1.021306 33 1 0 -0.378907 1.026074 1.180871 34 1 0 -1.858109 0.401880 1.946893 35 1 0 -0.152253 -2.102573 -1.710120 36 1 0 -1.797407 -2.678787 -1.369903 37 1 0 -0.405280 -3.481181 -0.622422 38 1 0 -1.072081 1.243895 -1.316788 39 1 0 -2.815924 0.093946 -2.522482 40 1 0 -5.989218 -1.480600 0.936427 41 1 0 -5.211583 -0.287231 -3.121399 42 1 0 -3.533177 2.284651 2.314604 43 1 0 3.087464 -1.363894 3.196830 44 1 0 -2.678324 4.528191 -1.092203 45 1 0 5.081601 -0.797227 2.322936 46 1 0 3.133711 -0.238558 -1.467885 47 1 0 7.219666 -0.113797 1.337212 48 1 0 5.292470 0.451245 -2.472574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436937 0.000000 3 F 8.752959 4.678876 0.000000 4 O 4.612014 4.273499 6.297572 0.000000 5 N 5.077461 3.633847 6.201410 2.932904 0.000000 6 N 2.562334 5.336177 8.722046 3.130350 4.810489 7 N 5.932390 4.755541 6.548455 2.772517 1.351454 8 N 7.158051 5.001814 6.401362 4.786194 2.189804 9 N 9.352665 12.861350 15.805030 9.563571 11.107410 10 C 3.862304 2.898578 5.674050 1.405988 2.478975 11 C 2.833148 3.090305 6.369615 2.392992 3.841072 12 C 3.674026 2.969932 6.386195 2.407792 1.449821 13 C 5.018076 2.372220 4.139019 2.420137 2.919340 14 C 3.915410 4.082337 6.381168 2.822612 5.029266 15 C 1.749892 4.145902 7.839923 3.024080 4.306811 16 C 5.229663 1.352112 3.591914 3.738474 3.484724 17 C 6.259772 3.616226 3.612952 2.746989 3.660235 18 C 2.537984 6.259917 9.979962 4.401124 5.659249 19 C 6.536656 2.333947 2.345272 4.868700 4.524250 20 C 7.405470 4.111200 2.355557 4.136345 4.661463 21 C 5.960719 3.843597 6.111338 4.205594 1.342038 22 C 1.712027 6.008694 10.154218 5.141277 5.873448 23 C 7.497812 3.590304 1.341033 4.994407 5.001333 24 C 3.979140 7.640776 11.141069 5.200719 6.617184 25 C 7.074521 5.395687 6.623860 4.017325 2.090259 26 C 4.702446 8.716759 12.437746 6.551760 7.703396 27 C 4.977142 8.086306 11.095188 4.947169 6.750008 28 C 6.077527 9.996029 13.545136 7.479552 8.731724 29 C 6.294641 9.449337 12.317870 6.116077 7.899753 30 C 6.767056 10.330815 13.496063 7.296712 8.824332 31 C 8.191619 11.722204 14.757032 8.523203 10.064174 32 H 2.766985 2.330594 6.076183 3.305028 4.107689 33 H 3.272855 3.895888 7.443303 2.596870 2.072936 34 H 3.417475 2.313879 6.347338 3.356061 2.059625 35 H 4.384079 4.944735 6.935340 2.537942 5.198678 36 H 4.783846 3.889484 5.444474 3.109897 5.175990 37 H 3.820145 4.585875 7.064965 3.851832 5.940618 38 H 5.209740 4.606753 6.389925 0.977362 2.436981 39 H 6.470158 4.494309 4.497775 2.325115 3.851707 40 H 6.938114 2.570399 2.609817 5.841488 5.229031 41 H 8.361168 5.195133 2.599144 4.755785 5.454209 42 H 5.868054 3.475161 6.139875 4.881815 2.131646 43 H 2.446186 6.819156 11.113471 6.186976 6.700307 44 H 8.007738 6.396521 7.119955 4.610773 3.131544 45 H 4.433181 8.677462 12.667335 7.033905 7.911357 46 H 4.909622 7.482215 10.182160 4.047094 6.141745 47 H 6.775590 10.844615 14.532667 8.509043 9.613165 48 H 7.118514 9.937011 12.445424 6.286255 8.237690 6 7 8 9 10 6 N 0.000000 7 N 5.088047 0.000000 8 N 6.960248 2.254288 0.000000 9 N 7.613465 10.713816 12.699547 0.000000 10 C 3.235246 2.974497 4.501505 10.397665 0.000000 11 C 2.497241 4.452079 5.944516 10.053796 1.562101 12 C 3.586584 2.428959 3.609066 10.450627 1.547269 13 C 4.675855 3.424769 4.416737 11.840518 1.535128 14 C 3.026633 5.383518 7.030074 10.100518 2.553949 15 C 1.299044 4.887241 6.495221 8.873469 2.558886 16 C 5.524865 4.317604 4.702852 12.938736 2.577726 17 C 5.504627 3.703678 4.732090 12.236324 2.548776 18 C 1.377583 5.988940 7.753351 6.865791 4.444399 19 C 6.855421 5.240118 5.255561 14.235632 3.867906 20 C 6.839788 4.733211 5.279132 13.589647 3.844882 21 C 6.056634 2.198953 1.324458 12.291978 3.606741 22 C 2.315180 6.471979 7.941219 7.774602 4.816837 23 C 7.399689 5.388220 5.502509 14.508714 4.333017 24 C 2.454801 6.708888 8.603241 5.395707 5.556908 25 C 6.396940 1.323703 1.353525 11.748135 4.127437 26 C 3.746062 7.844232 9.620558 4.833153 6.830066 27 C 2.830731 6.573874 8.651278 4.833703 5.640285 28 C 4.880604 8.713497 10.556246 3.511202 7.934069 29 C 4.216369 7.584586 9.677190 3.511409 6.931645 30 C 5.073886 8.601780 10.586972 2.591966 7.983490 31 C 6.468437 9.737207 11.727572 1.163402 9.302240 32 H 3.329358 4.966638 6.102336 10.940491 2.143340 33 H 2.966866 2.734594 4.159962 9.477618 2.160902 34 H 4.071559 3.303534 3.919804 11.134659 2.194389 35 H 2.799700 5.293399 7.178762 9.320330 2.834141 36 H 4.064828 5.510116 6.986876 11.067422 2.768165 37 H 3.258351 6.387249 7.988573 10.137018 3.502392 38 H 3.792620 1.917735 4.052232 9.742887 1.934142 39 H 5.279567 3.546009 4.960278 11.537688 2.710515 40 H 7.586227 6.078051 5.814209 15.073315 4.730593 41 H 7.581854 5.306551 5.862497 14.000212 4.714328 42 H 6.410136 3.228149 2.153151 12.897987 4.017011 43 H 3.359290 7.334108 8.685199 7.746468 5.836880 44 H 7.098356 2.103205 2.150450 11.907899 4.960984 45 H 4.111132 8.216962 9.829023 5.633563 7.108608 46 H 2.449378 5.883907 8.043418 5.652386 4.879269 47 H 5.847182 9.637139 11.397662 3.494372 8.904567 48 H 4.844635 7.760642 9.916830 3.494967 7.270050 11 12 13 14 15 11 C 0.000000 12 C 2.546299 0.000000 13 C 2.526984 2.530187 0.000000 14 C 1.531186 3.906143 3.070946 0.000000 15 C 1.505922 2.910532 3.876330 2.488127 0.000000 16 C 3.157801 3.105510 1.396008 3.815689 4.490912 17 C 3.574641 3.638482 1.397066 3.635019 4.922879 18 C 3.676211 4.456142 5.914817 4.281004 2.220996 19 C 4.438912 4.407630 2.451902 4.835378 5.829420 20 C 4.749066 4.804873 2.442777 4.687988 6.175889 21 C 4.909943 2.534013 3.634486 6.129155 5.438894 22 C 3.914250 4.586390 6.197551 4.757519 2.438784 23 C 5.074086 5.089262 2.797997 5.179078 6.532343 24 C 4.942839 5.581798 7.054222 5.334246 3.585140 25 C 5.644398 3.478966 4.239330 6.575102 6.147351 26 C 6.174311 6.688584 8.338000 6.625896 4.732193 27 C 5.223858 5.873648 7.085780 5.360573 4.123774 28 C 7.366324 7.825455 9.445711 7.698248 5.979895 29 C 6.586734 7.138703 8.355891 6.635326 5.509460 30 C 7.548935 8.027808 9.459252 7.707498 6.310209 31 C 8.923338 9.351942 10.759651 9.012806 7.720580 32 H 1.094144 2.815075 2.634455 2.149660 2.107350 33 H 2.795757 1.092972 3.466966 4.149765 2.577528 34 H 2.767992 1.089815 2.828959 4.236817 3.133109 35 H 2.167471 4.190811 3.543552 1.090971 2.748003 36 H 2.172189 4.239778 2.696486 1.092971 3.443062 37 H 2.164185 4.703039 4.011788 1.093109 2.719125 38 H 3.222976 2.410555 2.732840 3.787118 3.751945 39 H 3.766681 3.870825 2.131049 3.653866 4.951833 40 H 5.147984 5.092916 3.427772 5.608783 6.468483 41 H 5.633687 5.711491 3.427802 5.397313 7.034143 42 H 5.103239 2.873601 3.943930 6.408473 5.625824 43 H 4.948004 5.466193 7.199726 5.796383 3.498561 44 H 6.490752 4.462001 5.036831 7.289454 6.982663 45 H 6.362526 6.836295 8.595464 6.947034 4.863940 46 H 4.570922 5.309055 6.254974 4.580541 3.716644 47 H 8.305834 8.710611 10.422642 8.681130 6.876321 48 H 7.049126 7.592058 8.614698 6.952496 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371938 0.000000 18 C 6.647639 6.826274 0.000000 19 C 1.385313 2.783671 8.006773 0.000000 20 C 2.759416 1.391814 8.161004 2.425656 0.000000 21 C 3.782024 4.309451 6.826733 4.543962 4.998135 22 C 6.662631 7.301506 1.373797 8.015415 8.567539 23 C 2.368755 2.386255 8.655338 1.387154 1.386267 24 C 7.924783 7.809717 1.470306 9.275665 9.177977 25 C 4.912108 4.342315 7.250182 5.585047 5.076743 26 C 9.126944 9.158535 2.511257 10.493903 10.525216 27 C 8.140537 7.606634 2.482780 9.439480 8.975080 28 C 10.326313 10.156645 3.780616 11.685237 11.535757 29 C 9.461924 8.775921 3.762791 10.744079 10.134211 30 C 10.482528 9.991007 4.273854 11.804912 11.364197 31 C 11.829107 11.210030 5.702399 13.136983 12.573399 32 H 2.737668 3.858527 4.307620 3.969527 4.826018 33 H 4.140050 4.492615 3.630970 5.471914 5.749237 34 H 2.893319 4.122195 4.797459 4.169467 5.116749 35 H 4.551705 3.847001 4.098169 5.569999 4.995251 36 H 3.348730 3.009523 5.347872 4.130775 3.849054 37 H 4.528265 4.636741 4.297627 5.490226 5.579900 38 H 4.022799 2.899676 4.939079 5.077489 4.220378 39 H 3.352782 1.084098 6.620357 3.867710 2.148247 40 H 2.152990 3.867060 8.657017 1.083445 3.411867 41 H 3.843497 2.165826 8.930020 3.401670 1.084159 42 H 3.715441 4.803683 7.101436 4.405955 5.372086 43 H 7.581464 8.341399 2.220581 8.923265 9.593935 44 H 5.798333 4.892395 7.952889 6.367910 5.533409 45 H 9.240445 9.541512 2.745885 10.611645 10.883916 46 H 7.390603 6.660222 2.670853 8.642373 8.014208 47 H 11.250744 11.180545 4.655790 12.619347 12.559255 48 H 9.809849 8.867338 4.630112 11.036185 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.877044 0.000000 23 C 5.078315 8.854827 0.000000 24 C 7.821547 2.538630 9.811891 0.000000 25 C 2.090986 7.663796 5.632802 7.945351 0.000000 26 C 8.829520 3.025632 11.106213 1.403780 9.024664 27 C 8.028917 3.778126 9.783467 1.403236 7.803806 28 C 9.874773 4.409597 12.213679 2.425934 9.856717 29 C 9.163016 4.960018 11.018851 2.426823 8.747365 30 C 10.031234 5.219175 12.179819 2.803742 9.734788 31 C 11.259615 6.624089 13.451494 4.232305 10.814025 32 H 4.950248 4.211235 4.844102 5.688471 6.038085 33 H 3.198243 3.825484 6.132097 4.661984 3.871391 34 H 2.646783 4.614956 5.108206 6.063757 4.137707 35 H 6.410863 4.870712 5.728550 4.901645 6.527973 36 H 6.153770 5.781301 4.316644 6.398894 6.582045 37 H 7.009728 4.633738 5.932950 5.356920 7.593207 38 H 3.677217 5.672291 5.124212 5.634783 3.138961 39 H 4.688160 7.286407 3.372930 7.434867 4.277020 40 H 5.058238 8.514996 2.162726 9.989568 6.336112 41 H 5.779843 9.440291 2.145510 9.850802 5.539715 42 H 1.081144 6.945215 5.176322 8.211030 3.150595 43 H 7.615656 1.080594 9.826244 2.948842 8.472725 44 H 3.136741 8.481604 6.223144 8.507045 1.081491 45 H 8.949639 2.727887 11.343105 2.165827 9.370973 46 H 7.461625 4.044457 8.887588 2.147342 7.135705 47 H 10.705599 5.068271 13.198871 3.408804 10.746462 48 H 9.516454 5.902189 11.178739 3.409987 8.880583 26 27 28 29 30 26 C 0.000000 27 C 2.414844 0.000000 28 C 1.384944 2.789036 0.000000 29 C 2.790220 1.385852 2.427776 0.000000 30 C 2.412598 2.411733 1.403287 1.402071 0.000000 31 C 3.718216 3.718356 2.452912 2.452759 1.428563 32 H 6.810502 6.141369 8.078487 7.520937 8.394558 33 H 5.708394 5.016218 6.820646 6.250765 7.060115 34 H 7.065556 6.554932 8.292415 7.860598 8.649618 35 H 6.254663 4.670917 7.192621 5.860764 7.028796 36 H 7.706504 6.351931 8.763961 7.594449 8.720062 37 H 6.541611 5.519145 7.633760 6.774109 7.739971 38 H 6.935710 5.326748 7.797834 6.401850 7.569660 39 H 8.813212 7.053280 9.703577 8.130233 9.404440 40 H 11.149230 10.261144 12.389309 11.593184 12.598471 41 H 11.224294 9.516445 12.161898 10.598032 11.881854 42 H 9.151581 8.576331 10.276666 9.766148 10.562165 43 H 2.917209 4.325192 4.254221 5.325391 5.300654 44 H 9.583865 8.217554 10.303762 9.040528 10.058196 45 H 1.084870 3.405131 2.129870 3.874999 3.388663 46 H 3.393664 1.084034 3.873005 2.146744 3.397656 47 H 2.146535 3.873763 1.084732 3.410548 2.159911 48 H 3.875089 2.148172 3.410756 1.084875 2.158745 31 32 33 34 35 31 C 0.000000 32 H 9.794763 0.000000 33 H 8.379643 3.251975 0.000000 34 H 10.012554 2.606400 1.778889 0.000000 35 H 8.269855 3.059456 4.265869 4.749313 0.000000 36 H 9.998870 2.497033 4.716417 4.527177 1.776036 37 H 9.047811 2.473757 4.854679 4.877525 1.774168 38 H 8.739247 4.034311 2.601200 3.460989 3.492798 39 H 10.554812 4.319009 4.530203 4.581217 3.546796 40 H 13.957226 4.494034 6.149696 4.650896 6.439039 41 H 13.028227 5.805982 6.602201 6.116228 5.557337 42 H 11.836385 4.915012 3.580333 2.546741 6.846662 43 H 6.634955 5.143080 4.668165 5.398054 5.926177 44 H 11.040804 6.968983 4.766446 5.189923 7.122492 45 H 4.580836 6.844765 5.869061 7.052576 6.735183 46 H 4.596575 5.573934 4.577520 6.081870 3.785603 47 H 2.676172 8.956386 7.685184 9.112828 8.221110 48 H 2.676173 8.049083 6.770717 8.406242 6.062040 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.989530 4.822147 0.000000 39 H 3.170783 4.712001 2.411860 0.000000 40 H 4.932148 6.132919 6.056244 4.951064 0.000000 41 H 4.521491 6.288620 4.768274 2.498636 4.300557 42 H 6.420607 7.187118 4.508567 5.358268 4.701980 43 H 6.815126 5.591855 6.668967 8.347802 9.354635 44 H 7.265925 8.338912 3.662930 4.661241 7.154225 45 H 8.031069 6.781194 7.435157 9.308230 11.178212 46 H 5.502749 4.873794 4.461971 6.051520 9.515841 47 H 9.757830 8.562665 8.811362 10.754229 13.285458 48 H 7.828112 7.165989 6.517027 8.116416 11.942772 41 42 43 44 45 41 H 0.000000 42 H 6.243536 0.000000 43 H 10.485866 7.610722 0.000000 44 H 5.807179 4.167803 9.292835 0.000000 45 H 11.655492 9.149450 2.249752 10.011976 0.000000 46 H 8.507668 8.069771 4.798759 7.526140 4.298454 47 H 13.207772 11.060356 4.700641 11.199121 2.451541 48 H 10.549950 10.206395 6.348144 9.058723 4.959845 46 47 48 46 H 0.000000 47 H 4.957737 0.000000 48 H 2.479006 4.306718 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740932 0.0623181 0.0594995 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3440570747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000010 0.000034 -0.000039 Rot= 1.000000 0.000046 0.000002 -0.000003 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2047 85. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3532 233. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944263 A.U. after 7 cycles NFock= 7 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 0.000017568 -0.000001633 0.000017419 2 9 0.000001441 -0.000001676 -0.000000049 3 9 -0.000010160 0.000000952 -0.000005703 4 8 -0.000014872 0.000007962 0.000006501 5 7 -0.000007060 0.000012794 -0.000003093 6 7 -0.000012874 -0.000008603 -0.000004153 7 7 -0.000011916 0.000001611 0.000015291 8 7 -0.000006300 0.000014311 0.000010830 9 7 0.000003938 0.000002752 0.000000595 10 6 -0.000002716 -0.000003335 -0.000004357 11 6 0.000005217 -0.000000228 -0.000004111 12 6 -0.000000944 -0.000011465 -0.000001060 13 6 0.000006462 -0.000002341 0.000029130 14 6 -0.000002859 0.000017754 0.000009373 15 6 -0.000002746 0.000003598 -0.000027526 16 6 0.000022725 0.000006524 -0.000015574 17 6 -0.000002004 0.000003374 -0.000002875 18 6 0.000026911 0.000007824 0.000007076 19 6 -0.000025512 -0.000001786 -0.000018977 20 6 0.000009043 0.000007017 -0.000007739 21 6 0.000008777 -0.000017640 0.000005202 22 6 -0.000016359 -0.000007426 -0.000012880 23 6 0.000010711 -0.000004684 0.000028301 24 6 -0.000014949 -0.000002570 -0.000007974 25 6 0.000014732 -0.000007060 -0.000015905 26 6 -0.000009915 -0.000003520 -0.000002720 27 6 0.000000217 -0.000006381 0.000027029 28 6 0.000010845 0.000005344 -0.000016359 29 6 0.000005071 0.000006061 -0.000012227 30 6 -0.000002994 -0.000003392 0.000015863 31 6 -0.000000424 0.000003361 -0.000006134 32 1 -0.000002327 -0.000007447 -0.000004770 33 1 -0.000001641 0.000001758 0.000003459 34 1 0.000001659 -0.000004316 0.000004267 35 1 -0.000000811 -0.000001753 -0.000004473 36 1 -0.000002619 -0.000000929 -0.000004802 37 1 0.000003856 -0.000001542 -0.000005530 38 1 0.000009072 -0.000001992 0.000001823 39 1 -0.000005414 0.000002053 -0.000003922 40 1 0.000004578 -0.000000474 0.000000520 41 1 0.000002067 0.000003546 0.000002321 42 1 0.000000421 -0.000008024 0.000003163 43 1 -0.000002861 -0.000003721 0.000000685 44 1 -0.000002645 0.000003624 0.000007477 45 1 0.000001864 -0.000002194 -0.000001586 46 1 -0.000001859 0.000003008 -0.000004513 47 1 -0.000002660 -0.000001439 -0.000002017 48 1 0.000000267 0.000002343 0.000004704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029130 RMS 0.000009379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017915 RMS 0.000004569 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= -4.62D-08 DEPred=-3.21D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.10D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00026 0.00206 0.00225 0.00330 0.00470 Eigenvalues --- 0.00674 0.00978 0.01289 0.01356 0.01494 Eigenvalues --- 0.01766 0.01782 0.01818 0.02007 0.02053 Eigenvalues --- 0.02061 0.02125 0.02132 0.02159 0.02166 Eigenvalues --- 0.02172 0.02172 0.02185 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02280 Eigenvalues --- 0.02428 0.02451 0.02506 0.02925 0.03789 Eigenvalues --- 0.04018 0.04834 0.04967 0.05058 0.05400 Eigenvalues --- 0.05593 0.05640 0.05683 0.05903 0.06074 Eigenvalues --- 0.06705 0.08027 0.08849 0.09338 0.12572 Eigenvalues --- 0.14786 0.15466 0.15942 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16007 0.16027 Eigenvalues --- 0.16067 0.16131 0.16181 0.16304 0.17164 Eigenvalues --- 0.17669 0.18944 0.19839 0.21801 0.22018 Eigenvalues --- 0.22582 0.22777 0.23400 0.23610 0.24032 Eigenvalues --- 0.24314 0.24454 0.24743 0.24926 0.24997 Eigenvalues --- 0.25039 0.25673 0.25828 0.26164 0.26331 Eigenvalues --- 0.27279 0.27951 0.28819 0.29450 0.30921 Eigenvalues --- 0.31829 0.32685 0.33151 0.34180 0.34454 Eigenvalues --- 0.34471 0.34516 0.34626 0.34823 0.35202 Eigenvalues --- 0.35399 0.35405 0.35475 0.35478 0.35544 Eigenvalues --- 0.35598 0.35640 0.35888 0.35932 0.36089 Eigenvalues --- 0.37208 0.40126 0.41419 0.41751 0.42465 Eigenvalues --- 0.42659 0.43219 0.44309 0.45427 0.46283 Eigenvalues --- 0.46384 0.46740 0.47271 0.47516 0.47567 Eigenvalues --- 0.47859 0.48301 0.48988 0.49901 0.52227 Eigenvalues --- 0.52851 0.53394 0.55350 0.56889 0.61812 Eigenvalues --- 0.64069 0.67670 1.27147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.79493133D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.46748 -0.82449 -0.65688 0.01389 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00221864 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000246 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 3.30682 0.00002 0.00015 -0.00002 0.00013 3.30695 R2 3.23526 -0.00001 -0.00007 -0.00000 -0.00007 3.23519 R3 2.55512 0.00000 0.00003 -0.00001 0.00002 2.55514 R4 2.53418 0.00001 -0.00003 0.00003 0.00000 2.53419 R5 2.65693 -0.00001 -0.00007 0.00003 -0.00004 2.65689 R6 1.84695 -0.00001 -0.00003 0.00000 -0.00002 1.84692 R7 2.55388 -0.00001 -0.00006 0.00001 -0.00005 2.55383 R8 2.73976 0.00001 -0.00001 0.00002 0.00001 2.73977 R9 2.53608 -0.00001 0.00002 -0.00002 -0.00000 2.53608 R10 2.45484 -0.00001 -0.00002 0.00000 -0.00002 2.45482 R11 2.60325 0.00001 0.00005 0.00001 0.00006 2.60331 R12 2.50144 -0.00001 -0.00001 -0.00001 -0.00002 2.50142 R13 2.50286 0.00002 0.00001 0.00001 0.00002 2.50288 R14 2.55779 0.00001 0.00005 0.00000 0.00005 2.55784 R15 2.19851 0.00000 0.00002 -0.00001 0.00001 2.19852 R16 2.95194 -0.00000 0.00002 -0.00001 0.00002 2.95196 R17 2.92391 -0.00001 0.00000 -0.00002 -0.00002 2.92390 R18 2.90097 -0.00002 -0.00007 -0.00000 -0.00007 2.90090 R19 2.89352 -0.00001 -0.00006 0.00000 -0.00006 2.89346 R20 2.84578 -0.00000 -0.00004 0.00001 -0.00003 2.84575 R21 2.06763 0.00000 0.00001 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00001 0.00001 -0.00000 2.05945 R24 2.63807 -0.00002 -0.00007 0.00000 -0.00007 2.63801 R25 2.64007 0.00001 0.00004 -0.00000 0.00004 2.64011 R26 2.06164 -0.00000 0.00001 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00001 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00001 2.06568 R29 2.61786 0.00002 0.00002 0.00002 0.00004 2.61790 R30 2.63015 -0.00001 -0.00004 0.00000 -0.00003 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59610 -0.00000 -0.00000 -0.00001 -0.00002 2.59608 R33 2.77847 -0.00001 -0.00001 -0.00003 -0.00004 2.77843 R34 2.62134 -0.00002 -0.00002 -0.00002 -0.00004 2.62130 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00001 2.04741 R36 2.61967 0.00001 0.00004 -0.00000 0.00004 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00001 2.04876 R38 2.04307 0.00000 -0.00001 0.00001 -0.00000 2.04306 R39 2.04203 -0.00000 -0.00001 0.00001 0.00000 2.04203 R40 2.65276 -0.00000 0.00002 -0.00002 0.00000 2.65276 R41 2.65173 -0.00002 -0.00003 -0.00001 -0.00003 2.65170 R42 2.04372 0.00000 -0.00001 0.00000 -0.00000 2.04372 R43 2.61717 0.00001 0.00003 0.00000 0.00003 2.61720 R44 2.05011 -0.00000 -0.00002 0.00002 -0.00001 2.05010 R45 2.61888 0.00001 0.00001 0.00000 0.00002 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65183 -0.00001 -0.00002 -0.00001 -0.00003 2.65180 R48 2.04985 -0.00000 -0.00002 0.00000 -0.00001 2.04983 R49 2.64953 -0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05012 -0.00000 -0.00002 -0.00000 -0.00002 2.05010 R51 2.69959 0.00001 -0.00001 0.00001 0.00001 2.69960 A1 1.56320 -0.00000 -0.00004 0.00001 -0.00003 1.56318 A2 1.86953 0.00001 0.00001 0.00004 0.00005 1.86959 A3 2.09795 -0.00000 0.00005 -0.00003 0.00002 2.09797 A4 1.91027 0.00000 -0.00001 0.00002 0.00001 1.91028 A5 2.27458 -0.00000 -0.00003 0.00001 -0.00003 2.27455 A6 1.95683 0.00000 0.00001 -0.00000 0.00001 1.95683 A7 1.79360 0.00001 0.00000 -0.00000 0.00000 1.79360 A8 1.79182 -0.00000 -0.00008 0.00003 -0.00005 1.79177 A9 1.87350 -0.00000 -0.00004 0.00002 -0.00001 1.87349 A10 1.90487 -0.00000 0.00002 -0.00003 -0.00000 1.90486 A11 1.93153 0.00000 0.00003 0.00000 0.00003 1.93156 A12 1.91901 0.00001 -0.00000 0.00004 0.00004 1.91904 A13 1.90846 -0.00000 -0.00003 0.00002 -0.00001 1.90845 A14 1.92579 -0.00001 0.00002 -0.00005 -0.00003 1.92576 A15 1.94261 -0.00000 0.00001 -0.00001 0.00000 1.94261 A16 1.97260 0.00000 -0.00008 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0.00000 -0.00002 0.00000 -0.00002 -0.00012 D114 -3.14127 -0.00000 -0.00006 0.00001 -0.00006 -3.14133 D115 3.14042 -0.00000 0.00003 -0.00001 0.00002 3.14044 D116 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00077 D117 0.00007 0.00000 0.00005 -0.00001 0.00004 0.00011 D118 -3.14143 0.00000 0.00004 -0.00001 0.00004 -3.14139 D119 3.14082 0.00000 0.00010 0.00000 0.00011 3.14092 D120 -0.00068 0.00000 0.00009 0.00001 0.00010 -0.00058 D121 0.00019 -0.00000 -0.00006 0.00001 -0.00006 0.00013 D122 -3.14150 -0.00000 -0.00005 0.00000 -0.00005 -3.14155 D123 3.14136 -0.00000 -0.00002 0.00000 -0.00002 3.14134 D124 -0.00032 -0.00000 -0.00001 -0.00000 -0.00001 -0.00034 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.013810 0.000006 NO RMS Displacement 0.002219 0.000004 NO Predicted change in Energy=-2.835961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751610 -1.714962 2.562714 2 9 0 -3.569327 -1.142453 1.731902 3 9 0 -7.010195 -1.112131 -1.438515 4 8 0 -0.873409 0.290247 -1.258369 5 7 0 -2.130626 2.040710 0.730785 6 7 0 1.550197 -1.017718 0.229930 7 7 0 -1.823430 2.743028 -0.382203 8 7 0 -3.484608 3.761651 0.751305 9 7 0 8.660717 0.930030 -1.670795 10 6 0 -1.561246 -0.209792 -0.138735 11 6 0 -0.886781 -1.562278 0.256322 12 6 0 -1.438070 0.801603 1.025703 13 6 0 -3.038137 -0.457530 -0.476254 14 6 0 -0.805462 -2.513816 -0.940506 15 6 0 0.478395 -1.383453 0.866299 16 6 0 -3.969011 -0.907284 0.461794 17 6 0 -3.519164 -0.242576 -1.770186 18 6 0 2.652149 -0.968704 1.055228 19 6 0 -5.304174 -1.134673 0.170621 20 6 0 -4.850775 -0.456698 -2.113789 21 6 0 -3.121942 2.659747 1.390441 22 6 0 2.404298 -1.316436 2.360964 23 6 0 -5.722306 -0.899720 -1.130955 24 6 0 3.948813 -0.565563 0.491423 25 6 0 -2.665700 3.762652 -0.326420 26 6 0 5.113760 -0.522425 1.273496 27 6 0 4.033732 -0.212294 -0.863942 28 6 0 6.325674 -0.139058 0.723577 29 6 0 5.240690 0.172706 -1.425759 30 6 0 6.396655 0.211761 -0.633279 31 6 0 7.644483 0.607630 -1.205132 32 1 0 -1.527160 -2.011862 1.021139 33 1 0 -0.380066 1.026582 1.182544 34 1 0 -1.859252 0.401312 1.947695 35 1 0 -0.152237 -2.100789 -1.710522 36 1 0 -1.796995 -2.677974 -1.370049 37 1 0 -0.404228 -3.479857 -0.623218 38 1 0 -1.072224 1.245476 -1.315166 39 1 0 -2.815348 0.095500 -2.522260 40 1 0 -5.989180 -1.482367 0.934638 41 1 0 -5.210545 -0.286334 -3.122222 42 1 0 -3.535203 2.283099 2.315763 43 1 0 3.087469 -1.361629 3.196978 44 1 0 -2.680070 4.528923 -1.089467 45 1 0 5.080894 -0.791441 2.323965 46 1 0 3.135267 -0.244054 -1.469653 47 1 0 7.219306 -0.109907 1.337745 48 1 0 5.294358 0.443937 -2.474798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437174 0.000000 3 F 8.753220 4.678894 0.000000 4 O 4.611098 4.273444 6.297560 0.000000 5 N 5.076251 3.633816 6.201328 2.932822 0.000000 6 N 2.562376 5.336759 8.721980 3.130443 4.811787 7 N 5.931023 4.755476 6.548327 2.772424 1.351429 8 N 7.156817 5.001897 6.401471 4.786208 2.189823 9 N 9.352677 12.862640 15.805122 9.564465 11.110998 10 C 3.861693 2.898539 5.674037 1.405965 2.478914 11 C 2.833211 3.090249 6.369561 2.392972 3.841066 12 C 3.672901 2.969903 6.386183 2.407761 1.449826 13 C 5.017833 2.372179 4.139045 2.420108 2.919200 14 C 3.916018 4.081832 6.380552 2.822840 5.029213 15 C 1.749962 4.146251 7.839947 3.023717 4.307000 16 C 5.229769 1.352120 3.591927 3.738421 3.484636 17 C 6.259509 3.616202 3.612954 2.746976 3.660095 18 C 2.538003 6.260578 9.979991 4.400824 5.660103 19 C 6.536923 2.333957 2.345280 4.868684 4.524185 20 C 7.405378 4.111169 2.355564 4.136316 4.661315 21 C 5.959589 3.843627 6.111348 4.205546 1.342036 22 C 1.711988 6.009175 10.154333 5.140464 5.873112 23 C 7.497960 3.590291 1.341034 4.994403 5.001237 24 C 3.979129 7.641597 11.141062 5.200770 6.618876 25 C 7.073144 5.395673 6.623814 4.017267 2.090233 26 C 4.702401 8.717257 12.437566 6.551104 7.703591 27 C 4.977179 8.087651 11.095412 4.948551 6.754146 28 C 6.077507 9.996728 13.544997 7.479253 8.732723 29 C 6.294683 9.450760 12.318083 6.117520 7.904202 30 C 6.767064 10.331929 13.496101 7.297310 8.827244 31 C 8.191629 11.723416 14.757088 8.523969 10.067484 32 H 2.767200 2.330558 6.076437 3.305035 4.107532 33 H 3.271334 3.895881 7.443296 2.596850 2.072920 34 H 3.416646 2.313899 6.347373 3.356050 2.059645 35 H 4.384786 4.944208 6.934192 2.538028 5.198655 36 H 4.784287 3.888584 5.443713 3.110598 5.175982 37 H 3.821123 4.585619 7.064675 3.851913 5.940575 38 H 5.208504 4.606772 6.390073 0.977350 2.436909 39 H 6.469770 4.494319 4.497734 2.325183 3.851622 40 H 6.938515 2.570382 2.609866 5.841451 5.228964 41 H 8.361027 5.195099 2.599144 4.755748 5.454054 42 H 5.867048 3.475120 6.139851 4.881703 2.131606 43 H 2.446093 6.819635 11.113635 6.186063 6.699741 44 H 8.006308 6.396515 7.119924 4.610740 3.131519 45 H 4.433124 8.677561 12.667026 7.032560 7.909824 46 H 4.909722 7.483892 10.182579 4.049642 6.147495 47 H 6.775532 10.845096 14.532405 8.508347 9.613260 48 H 7.118563 9.938706 12.445773 6.288456 8.243533 6 7 8 9 10 6 N 0.000000 7 N 5.089133 0.000000 8 N 6.961570 2.254317 0.000000 9 N 7.613539 10.717498 12.704077 0.000000 10 C 3.235697 2.974417 4.501538 10.398795 0.000000 11 C 2.497219 4.452042 5.944571 10.053860 1.562112 12 C 3.587886 2.428956 3.609084 10.453378 1.547259 13 C 4.676037 3.424607 4.416755 11.841261 1.535090 14 C 3.026113 5.383527 7.030045 10.099602 2.553933 15 C 1.299034 4.887228 6.495437 8.873526 2.558850 16 C 5.525180 4.317479 4.702915 12.939618 2.577686 17 C 5.504519 3.703491 4.732118 12.236600 2.548754 18 C 1.377613 5.989487 7.754250 6.865806 4.444569 19 C 6.855625 5.240015 5.255664 14.236292 3.867896 20 C 6.839606 4.733018 5.279170 13.589691 3.844841 21 C 6.058004 2.198940 1.324468 12.296103 3.606716 22 C 2.315173 6.471313 7.940855 7.774605 4.816503 23 C 7.399678 5.388087 5.502597 14.508990 4.333004 24 C 2.454828 6.710348 8.605117 5.395742 5.557375 25 C 6.398067 1.323694 1.353551 11.752397 4.127391 26 C 3.746108 7.844050 9.620702 4.833155 6.829922 27 C 2.830761 6.578172 8.656020 4.833726 5.641782 28 C 4.880668 8.714187 10.557364 3.511182 7.934236 29 C 4.216415 7.589292 9.682507 3.511434 6.933186 30 C 5.073943 8.604658 10.590474 2.591974 7.984389 31 C 6.468499 9.740560 11.731673 1.163408 9.303269 32 H 3.329333 4.966500 6.102284 10.940479 2.143345 33 H 2.968594 2.734577 4.159897 9.480856 2.160922 34 H 4.072924 3.303534 3.919822 11.137450 2.194413 35 H 2.799407 5.293380 7.178682 9.319636 2.834023 36 H 4.064489 5.510335 6.986912 11.066701 2.768327 37 H 3.257264 6.387215 7.988585 10.134978 3.502391 38 H 3.792948 1.917653 4.052287 9.744543 1.934149 39 H 5.279374 3.545864 4.960322 11.537830 2.710565 40 H 7.586482 6.077952 5.814311 15.074065 4.730558 41 H 7.581522 5.306344 5.862529 13.999932 4.714280 42 H 6.411504 3.228114 2.153185 12.902090 4.016911 43 H 3.359294 7.333190 8.684556 7.746484 5.836460 44 H 7.099380 2.103207 2.150449 11.912323 4.960955 45 H 4.111205 8.214956 9.827091 5.633534 7.107829 46 H 2.449405 5.890151 8.049910 5.652392 4.881572 47 H 5.847236 9.636831 11.397659 3.494346 8.904384 48 H 4.844661 7.767089 9.923971 3.495008 7.272129 11 12 13 14 15 11 C 0.000000 12 C 2.546331 0.000000 13 C 2.526948 2.530121 0.000000 14 C 1.531155 3.906172 3.070615 0.000000 15 C 1.505907 2.910794 3.876310 2.488083 0.000000 16 C 3.157749 3.105472 1.395972 3.815158 4.491078 17 C 3.574603 3.638442 1.397087 3.634704 4.922716 18 C 3.676222 4.456989 5.914904 4.280818 2.221017 19 C 4.438868 4.407617 2.451916 4.834774 5.829576 20 C 4.748998 4.804819 2.442780 4.687524 6.175747 21 C 4.909955 2.534000 3.634417 6.129041 5.439174 22 C 3.914225 4.586154 6.197389 4.757729 2.438774 23 C 5.074034 5.089239 2.798022 5.178506 6.532359 24 C 4.942841 5.583288 7.054469 5.333783 3.585147 25 C 5.644380 3.478954 4.239234 6.575077 6.147383 26 C 6.174336 6.688866 8.337821 6.626057 4.732208 27 C 5.223877 5.877020 7.086733 5.359167 4.123806 28 C 7.366369 7.826356 9.445739 7.698166 5.979931 29 C 6.586764 7.142200 8.356898 6.633915 5.509503 30 C 7.548976 8.030134 9.459805 7.706728 6.310249 31 C 8.923385 9.354519 10.760307 9.011938 7.720625 32 H 1.094146 2.814880 2.634613 2.149618 2.107397 33 H 2.795862 1.092972 3.466921 4.150027 2.577836 34 H 2.768055 1.089815 2.828942 4.236762 3.133592 35 H 2.167492 4.190963 3.542899 1.090972 2.748140 36 H 2.172176 4.239801 2.696233 1.092973 3.443027 37 H 2.164153 4.703050 4.011675 1.093113 2.718933 38 H 3.222956 2.410505 2.732914 3.787322 3.751596 39 H 3.766711 3.870855 2.131107 3.653781 4.951604 40 H 5.147909 5.092879 3.427763 5.608117 6.468692 41 H 5.633607 5.711432 3.427799 5.396880 7.033918 42 H 5.103172 2.873509 3.943791 6.408211 5.626146 43 H 4.947968 5.465759 7.199520 5.796657 3.498544 44 H 6.490745 4.461998 5.036761 7.289480 6.982630 45 H 6.362585 6.835215 8.594847 6.947844 4.863977 46 H 4.570949 5.313719 6.256463 4.578336 3.716702 47 H 8.305872 8.710820 10.422407 8.681366 6.876341 48 H 7.049142 7.596514 8.616107 6.950552 6.139690 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647985 6.826077 0.000000 19 C 1.385332 2.783672 8.007068 0.000000 20 C 2.759377 1.391797 8.160802 2.425644 0.000000 21 C 3.782012 4.309388 6.827748 4.543976 4.998071 22 C 6.662832 7.301163 1.373789 8.015683 8.567301 23 C 2.368744 2.386271 8.655383 1.387133 1.386289 24 C 7.925250 7.809601 1.470284 9.276020 9.177784 25 C 4.912047 4.342202 7.250807 5.585015 5.076628 26 C 9.127087 9.158039 2.511242 10.494023 10.524732 27 C 8.141529 7.607130 2.482769 9.440211 8.975317 28 C 10.326629 10.156299 3.780621 11.685477 11.535362 29 C 9.462972 8.776453 3.762799 10.744851 10.134456 30 C 10.483248 9.991118 4.273860 11.805445 11.364129 31 C 11.829913 11.210225 5.702408 13.137581 12.573382 32 H 2.737809 3.858750 4.307663 3.969720 4.826254 33 H 4.140030 4.492584 3.632039 5.471915 5.749188 34 H 2.893339 4.122201 4.798560 4.169500 5.116741 35 H 4.550953 3.846129 4.098240 5.569069 4.994188 36 H 3.347932 3.009508 5.347752 4.129860 3.848739 37 H 4.528031 4.636631 4.297036 5.489948 5.579702 38 H 4.022852 2.899803 4.938857 5.077605 4.220503 39 H 3.352773 1.084097 6.620006 3.867710 2.148193 40 H 2.152994 3.867057 8.657422 1.083442 3.411871 41 H 3.843455 2.165799 8.929651 3.401655 1.084156 42 H 3.715365 4.803569 7.102570 4.405912 5.371978 43 H 7.581661 8.341019 2.220583 8.923565 9.593689 44 H 5.798287 4.892307 7.953375 6.367894 5.533319 45 H 9.240232 9.540667 2.745891 10.611519 10.883187 46 H 7.391964 6.661213 2.670870 8.643370 8.014798 47 H 11.250846 11.179963 4.655778 12.619424 12.558671 48 H 9.811187 8.868255 4.630109 11.037171 10.191428 21 22 23 24 25 21 C 0.000000 22 C 6.876865 0.000000 23 C 5.078300 8.854877 0.000000 24 C 7.823453 2.538606 9.811947 0.000000 25 C 2.090973 7.663162 5.632746 7.946955 0.000000 26 C 8.829874 3.025595 11.106037 1.403781 9.024501 27 C 8.033339 3.778122 9.783871 1.403219 7.808426 28 C 9.876005 4.409586 12.213588 2.425959 9.857518 29 C 9.167877 4.960034 11.019269 2.426844 8.752558 30 C 10.034528 5.219175 12.179995 2.803769 9.738032 31 C 11.263396 6.624093 13.451716 4.232335 10.817864 32 H 4.950115 4.211308 4.844339 5.688467 6.037980 33 H 3.198176 3.825062 6.132083 4.663879 3.871327 34 H 2.646780 4.615118 5.108224 6.065410 4.137700 35 H 6.410757 4.871148 5.727489 4.901438 6.527877 36 H 6.153620 5.781445 4.315950 6.398567 6.582209 37 H 7.009674 4.633957 5.932694 5.355792 7.593174 38 H 3.677202 5.671290 5.124360 5.635107 3.138943 39 H 4.688133 7.285887 3.372921 7.434592 4.276928 40 H 5.058252 8.515422 2.162723 9.990028 6.336087 41 H 5.779773 9.439930 2.145527 9.850392 5.539588 42 H 1.081142 6.945241 5.176255 8.213013 3.150594 43 H 7.615237 1.080595 9.826317 2.948841 8.471809 44 H 3.136721 8.480832 6.223109 8.508530 1.081489 45 H 8.948111 2.727848 11.342722 2.165835 9.368780 46 H 7.467587 4.044496 8.888262 2.147334 7.142261 47 H 10.705847 5.068234 13.198621 3.408814 10.746139 48 H 9.522814 5.902200 11.179366 3.409993 8.887741 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384961 2.789011 0.000000 29 C 2.790213 1.385861 2.427763 0.000000 30 C 2.412600 2.411728 1.403271 1.402071 0.000000 31 C 3.718222 3.718361 2.452899 2.452765 1.428567 32 H 6.810574 6.141294 8.078549 7.520867 8.394548 33 H 5.708750 5.020412 6.821754 6.255018 7.062938 34 H 7.066169 6.558131 8.293581 7.863945 8.652015 35 H 6.255104 4.669630 7.192814 5.859482 7.028252 36 H 7.706701 6.350834 8.763967 7.593318 8.719477 37 H 6.541569 5.516377 7.633243 6.771292 7.738227 38 H 6.934914 5.329116 7.797583 6.404369 7.570844 39 H 8.812511 7.053698 9.703029 8.130685 9.404402 40 H 11.149511 10.261907 12.389700 11.593995 12.599100 41 H 11.223606 9.516405 12.161259 10.597972 11.881499 42 H 9.152150 8.580577 10.278074 9.770826 10.565467 43 H 2.917174 4.325212 4.254217 5.325433 5.300673 44 H 9.583501 8.222234 10.304397 9.045892 10.061458 45 H 1.084866 3.405101 2.129864 3.874989 3.388647 46 H 3.393640 1.084036 3.872982 2.146724 3.397638 47 H 2.146538 3.873731 1.084725 3.410534 2.159898 48 H 3.875072 2.148180 3.410734 1.084865 2.158740 31 32 33 34 35 31 C 0.000000 32 H 9.794746 0.000000 33 H 8.382715 3.251772 0.000000 34 H 10.015182 2.606186 1.778879 0.000000 35 H 8.269208 3.059459 4.266402 4.749417 0.000000 36 H 9.998194 2.496857 4.716688 4.526953 1.776032 37 H 9.045879 2.473842 4.854828 4.877516 1.774136 38 H 8.740705 4.034295 2.601067 3.460966 3.492874 39 H 10.554865 4.319268 4.530241 4.581281 3.546091 40 H 13.957917 4.494160 6.149670 4.650896 6.438106 41 H 13.027899 5.806221 6.602142 6.116214 5.556223 42 H 11.840155 4.914772 3.580211 2.546646 6.846452 43 H 6.634977 5.143139 4.667473 5.398030 5.926687 44 H 11.044741 6.968912 4.766387 5.189920 7.122410 45 H 4.580819 6.844937 5.867720 7.051941 6.736256 46 H 4.596561 5.573815 4.583255 6.086049 3.783274 47 H 2.676164 8.956469 7.685451 9.113375 8.221630 48 H 2.676179 8.048953 6.776040 8.410375 6.060128 36 37 38 39 40 36 H 0.000000 37 H 1.772166 0.000000 38 H 3.990208 4.822217 0.000000 39 H 3.171244 4.712010 2.412054 0.000000 40 H 4.931072 6.132582 6.056335 4.951061 0.000000 41 H 4.521324 6.288425 4.768396 2.498543 4.300567 42 H 6.420188 7.186952 4.508500 5.358194 4.701940 43 H 6.815313 5.592204 6.667795 8.347225 9.355123 44 H 7.266217 8.338909 3.662941 4.661163 7.154217 45 H 8.031818 6.782333 7.433247 9.307159 11.178289 46 H 5.501008 4.869795 4.466043 6.052528 9.516804 47 H 9.758114 8.562723 8.810474 10.753423 13.285716 48 H 7.826499 7.162291 6.520780 8.117327 11.943749 41 42 43 44 45 41 H 0.000000 42 H 6.243431 0.000000 43 H 10.485494 7.610544 0.000000 44 H 5.807073 4.167802 9.291756 0.000000 45 H 11.654604 9.148224 2.249669 10.009513 0.000000 46 H 8.507957 8.075336 4.798824 7.532861 4.298446 47 H 13.206954 11.060853 4.700599 11.198560 2.451514 48 H 10.550140 10.212402 6.348187 9.066298 4.959824 46 47 48 46 H 0.000000 47 H 4.957707 0.000000 48 H 2.478977 4.306699 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741102 0.0623005 0.0594985 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3079491646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000007 -0.000079 -0.000072 Rot= 1.000000 0.000001 -0.000004 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944265 A.U. after 7 cycles NFock= 7 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 -0.000003090 -0.000000328 -0.000008433 2 9 -0.000001709 -0.000001406 -0.000000592 3 9 -0.000008901 0.000000921 -0.000002740 4 8 -0.000000399 -0.000003598 -0.000003583 5 7 -0.000013467 0.000003337 0.000017735 6 7 -0.000001926 -0.000003132 0.000005646 7 7 -0.000006787 0.000010034 0.000005249 8 7 0.000005876 -0.000013208 -0.000008910 9 7 -0.000008634 0.000000264 0.000004817 10 6 0.000002994 -0.000008806 0.000008347 11 6 0.000001393 0.000003783 -0.000004460 12 6 -0.000000108 -0.000005882 -0.000007819 13 6 -0.000003894 0.000001074 -0.000008189 14 6 -0.000001463 0.000000665 -0.000003393 15 6 -0.000000019 0.000000901 -0.000000252 16 6 0.000006778 -0.000001961 0.000006076 17 6 0.000001746 0.000004764 0.000002493 18 6 0.000001231 0.000000794 -0.000001778 19 6 -0.000011386 0.000000138 -0.000009001 20 6 -0.000005169 0.000000787 -0.000000066 21 6 0.000010909 -0.000011083 0.000012861 22 6 0.000002952 -0.000004446 0.000001081 23 6 0.000015506 0.000001463 0.000007109 24 6 0.000000082 -0.000002110 -0.000002647 25 6 0.000003874 0.000015768 -0.000002720 26 6 0.000004478 0.000001195 -0.000005040 27 6 -0.000000376 0.000001129 0.000001302 28 6 -0.000007766 -0.000001777 -0.000002632 29 6 0.000000795 0.000001086 0.000003953 30 6 -0.000000803 0.000000712 0.000001957 31 6 0.000011053 0.000004820 -0.000008697 32 1 0.000003096 -0.000005498 -0.000001151 33 1 0.000000458 0.000000921 0.000003123 34 1 -0.000000659 -0.000003128 0.000002475 35 1 -0.000000843 0.000001678 -0.000001948 36 1 -0.000000271 0.000000592 -0.000003553 37 1 0.000000859 -0.000000258 -0.000005866 38 1 0.000000683 0.000006019 0.000000732 39 1 0.000000195 0.000003211 0.000001333 40 1 0.000002670 -0.000001707 0.000001006 41 1 0.000000083 0.000003674 0.000000869 42 1 -0.000001061 -0.000002123 0.000006081 43 1 0.000001885 -0.000003127 -0.000002733 44 1 -0.000001372 0.000002675 0.000004966 45 1 0.000000125 -0.000003673 0.000000699 46 1 0.000000103 0.000002601 -0.000002468 47 1 0.000001173 -0.000001332 0.000000344 48 1 -0.000000897 0.000003577 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017735 RMS 0.000005123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014683 RMS 0.000003007 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.32D-08 DEPred=-2.84D-08 R= 8.17D-01 Trust test= 8.17D-01 RLast= 5.47D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00018 0.00178 0.00269 0.00334 0.00474 Eigenvalues --- 0.00657 0.00984 0.01286 0.01368 0.01495 Eigenvalues --- 0.01752 0.01788 0.01814 0.02021 0.02054 Eigenvalues --- 0.02061 0.02125 0.02132 0.02158 0.02167 Eigenvalues --- 0.02172 0.02172 0.02186 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02279 Eigenvalues --- 0.02429 0.02465 0.02506 0.02923 0.03842 Eigenvalues --- 0.04118 0.04848 0.04962 0.05088 0.05439 Eigenvalues --- 0.05598 0.05648 0.05682 0.05865 0.06086 Eigenvalues --- 0.06693 0.08003 0.08842 0.09309 0.12521 Eigenvalues --- 0.14650 0.15523 0.15939 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16007 0.16033 Eigenvalues --- 0.16069 0.16150 0.16248 0.16317 0.17141 Eigenvalues --- 0.17833 0.18838 0.19700 0.21991 0.22016 Eigenvalues --- 0.22597 0.22806 0.23392 0.24018 0.24067 Eigenvalues --- 0.24304 0.24466 0.24773 0.24932 0.24996 Eigenvalues --- 0.25069 0.25668 0.25835 0.26154 0.26485 Eigenvalues --- 0.27283 0.27874 0.28497 0.29359 0.31565 Eigenvalues --- 0.31807 0.33047 0.33268 0.34178 0.34447 Eigenvalues --- 0.34475 0.34506 0.34631 0.34827 0.35180 Eigenvalues --- 0.35399 0.35405 0.35473 0.35482 0.35532 Eigenvalues --- 0.35604 0.35694 0.35889 0.36006 0.36082 Eigenvalues --- 0.37081 0.40543 0.41392 0.41786 0.42451 Eigenvalues --- 0.42830 0.43319 0.44598 0.45546 0.46091 Eigenvalues --- 0.46432 0.46714 0.47178 0.47522 0.47579 Eigenvalues --- 0.47878 0.48479 0.48980 0.50190 0.52302 Eigenvalues --- 0.53010 0.53958 0.55595 0.56804 0.61712 Eigenvalues --- 0.63985 0.66880 1.27648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.66411878D-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: 1.12120 -0.12801 0.00681 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032942 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 0.00002 -0.00001 0.00000 3.30695 R2 3.23519 0.00000 -0.00001 0.00000 -0.00001 3.23518 R3 2.55514 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53419 0.00001 0.00000 0.00002 0.00002 2.53420 R5 2.65689 0.00000 -0.00000 0.00001 0.00000 2.65689 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55383 0.00001 -0.00001 0.00002 0.00001 2.55384 R8 2.73977 0.00001 0.00000 0.00001 0.00002 2.73979 R9 2.53608 -0.00001 -0.00000 -0.00001 -0.00002 2.53606 R10 2.45482 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00001 -0.00000 0.00001 2.60332 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50288 0.00001 0.00000 0.00001 0.00001 2.50289 R14 2.55784 -0.00000 0.00001 -0.00001 -0.00000 2.55784 R15 2.19852 -0.00001 0.00000 -0.00000 -0.00000 2.19852 R16 2.95196 0.00000 0.00000 -0.00001 -0.00001 2.95196 R17 2.92390 0.00000 -0.00000 0.00001 0.00001 2.92391 R18 2.90090 0.00000 -0.00001 0.00001 -0.00000 2.90090 R19 2.89346 0.00000 -0.00001 0.00001 -0.00000 2.89346 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63801 0.00000 -0.00001 0.00001 -0.00000 2.63800 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61790 0.00000 0.00000 0.00001 0.00001 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62130 -0.00001 -0.00000 -0.00001 -0.00001 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61971 -0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00001 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61720 -0.00000 0.00000 -0.00001 -0.00000 2.61720 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00001 2.65179 R48 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69960 0.00000 0.00000 0.00001 0.00001 2.69961 A1 1.56318 0.00000 -0.00000 0.00001 0.00000 1.56318 A2 1.86959 0.00000 0.00001 0.00002 0.00002 1.86961 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91028 -0.00000 0.00000 -0.00001 -0.00001 1.91028 A5 2.27455 0.00000 -0.00000 0.00001 0.00001 2.27456 A6 1.95683 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79360 0.00001 -0.00000 0.00002 0.00002 1.79362 A8 1.79177 0.00001 -0.00001 0.00003 0.00002 1.79179 A9 1.87349 -0.00000 -0.00000 -0.00002 -0.00002 1.87347 A10 1.90486 0.00000 -0.00000 0.00002 0.00002 1.90488 A11 1.93156 -0.00000 0.00000 -0.00002 -0.00001 1.93154 A12 1.91904 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90845 0.00000 -0.00000 0.00002 0.00002 1.90847 A14 1.92576 -0.00000 -0.00000 -0.00001 -0.00001 1.92574 A15 1.94261 -0.00000 0.00000 0.00000 0.00000 1.94261 A16 1.97256 -0.00000 -0.00000 -0.00001 -0.00001 1.97255 A17 1.85442 0.00000 -0.00000 0.00002 0.00002 1.85444 A18 1.92012 0.00000 -0.00000 0.00002 0.00002 1.92014 A19 1.89875 -0.00000 -0.00000 -0.00001 -0.00001 1.89874 A20 1.87155 -0.00000 0.00001 -0.00003 -0.00002 1.87153 A21 1.94717 0.00001 -0.00001 0.00005 0.00004 1.94721 A22 1.89195 -0.00001 -0.00000 -0.00002 -0.00003 1.89193 A23 1.87696 -0.00000 0.00000 -0.00001 -0.00001 1.87695 A24 1.89611 -0.00000 0.00000 0.00002 0.00002 1.89613 A25 1.94532 -0.00000 0.00001 -0.00002 -0.00001 1.94531 A26 1.90531 0.00000 -0.00000 -0.00001 -0.00002 1.90530 A27 2.14814 -0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02899 0.00000 -0.00000 0.00001 0.00000 2.02899 A30 1.92647 -0.00000 0.00001 0.00000 0.00001 1.92648 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91965 0.00000 -0.00000 0.00001 0.00001 1.91966 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00001 1.89933 A34 1.89618 -0.00000 -0.00001 -0.00001 -0.00001 1.89616 A35 1.89055 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98167 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-0.00000 -0.00000 -0.00001 -0.00001 -3.13994 D97 3.14087 -0.00000 0.00000 -0.00001 -0.00001 3.14086 D98 -0.00228 0.00000 0.00000 0.00001 0.00001 -0.00227 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13789 0.00000 -0.00000 0.00001 0.00001 3.13791 D101 -3.14088 0.00000 -0.00002 -0.00000 -0.00002 -3.14090 D102 0.00229 0.00000 -0.00004 -0.00000 -0.00005 0.00224 D103 0.00038 -0.00000 -0.00001 -0.00001 -0.00003 0.00036 D104 -3.13964 0.00000 -0.00003 -0.00001 -0.00005 -3.13969 D105 3.14113 -0.00000 0.00002 0.00000 0.00002 3.14116 D106 0.00056 -0.00000 0.00002 -0.00000 0.00002 0.00057 D107 -0.00014 0.00000 0.00001 0.00001 0.00002 -0.00011 D108 -3.14071 0.00000 0.00001 0.00001 0.00002 -3.14069 D109 -0.00037 0.00000 0.00001 0.00000 0.00001 -0.00036 D110 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13968 -0.00000 0.00003 0.00000 0.00003 3.13971 D112 -0.00113 -0.00000 0.00002 0.00000 0.00002 -0.00111 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00001 -0.00013 D114 -3.14133 -0.00000 -0.00001 -0.00000 -0.00001 -3.14134 D115 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00001 0.00001 0.00001 0.00012 D118 -3.14139 0.00000 0.00000 0.00000 0.00001 -3.14139 D119 3.14092 0.00000 0.00001 0.00001 0.00002 3.14094 D120 -0.00058 0.00000 0.00001 0.00001 0.00002 -0.00057 D121 0.00013 -0.00000 -0.00001 -0.00000 -0.00001 0.00012 D122 -3.14155 -0.00000 -0.00001 -0.00000 -0.00001 -3.14155 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00001 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001755 0.000006 NO RMS Displacement 0.000329 0.000004 NO Predicted change in Energy=-5.459403D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751488 -1.714757 2.562575 2 9 0 -3.569169 -1.142666 1.731916 3 9 0 -7.010383 -1.112109 -1.438129 4 8 0 -0.873594 0.290270 -1.258561 5 7 0 -2.130594 2.040703 0.730818 6 7 0 1.550237 -1.017704 0.229793 7 7 0 -1.823277 2.743217 -0.382020 8 7 0 -3.484733 3.761509 0.751333 9 7 0 8.660966 0.929714 -1.670576 10 6 0 -1.561301 -0.209810 -0.138863 11 6 0 -0.886746 -1.562284 0.256069 12 6 0 -1.438047 0.801550 1.025606 13 6 0 -3.038221 -0.457561 -0.476244 14 6 0 -0.805332 -2.513696 -0.940853 15 6 0 0.478393 -1.383404 0.866110 16 6 0 -3.968984 -0.907409 0.461866 17 6 0 -3.519396 -0.242474 -1.770099 18 6 0 2.652132 -0.968605 1.055168 19 6 0 -5.304182 -1.134789 0.170819 20 6 0 -4.851043 -0.456584 -2.113572 21 6 0 -3.122028 2.659584 1.390425 22 6 0 2.404188 -1.316248 2.360911 23 6 0 -5.722454 -0.899720 -1.130682 24 6 0 3.948838 -0.565525 0.491422 25 6 0 -2.665615 3.762784 -0.326231 26 6 0 5.113656 -0.521971 1.273667 27 6 0 4.033946 -0.212740 -0.864054 28 6 0 6.325623 -0.138695 0.723803 29 6 0 5.240960 0.172164 -1.425818 30 6 0 6.396796 0.211618 -0.633171 31 6 0 7.644681 0.607383 -1.204979 32 1 0 -1.527094 -2.012013 1.020828 33 1 0 -0.380036 1.026522 1.182413 34 1 0 -1.859178 0.401220 1.947606 35 1 0 -0.152206 -2.100503 -1.710863 36 1 0 -1.796857 -2.677968 -1.370370 37 1 0 -0.403934 -3.479709 -0.623684 38 1 0 -1.072327 1.245522 -1.315265 39 1 0 -2.815675 0.095696 -2.522218 40 1 0 -5.989085 -1.482559 0.934894 41 1 0 -5.210927 -0.286120 -3.121946 42 1 0 -3.535395 2.282792 2.315643 43 1 0 3.087302 -1.361393 3.196973 44 1 0 -2.679942 4.529160 -1.089175 45 1 0 5.080643 -0.790565 2.324240 46 1 0 3.135591 -0.244799 -1.469915 47 1 0 7.219145 -0.109220 1.338116 48 1 0 5.294767 0.443009 -2.474951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436819 0.000000 3 F 8.753026 4.678897 0.000000 4 O 4.611085 4.273451 6.297547 0.000000 5 N 5.075943 3.633942 6.201363 2.932864 0.000000 6 N 2.562372 5.336694 8.722104 3.130647 4.811797 7 N 5.930732 4.755728 6.548662 2.772575 1.351436 8 N 7.156511 5.001960 6.401258 4.786148 2.189815 9 N 9.352680 12.862656 15.805514 9.564857 11.111200 10 C 3.861557 2.898546 5.674040 1.405967 2.478961 11 C 2.833201 3.090242 6.369608 2.392955 3.841101 12 C 3.672620 2.969938 6.386158 2.407786 1.449834 13 C 5.017654 2.372182 4.139049 2.420099 2.919265 14 C 3.916120 4.081937 6.380783 2.822733 5.029249 15 C 1.749963 4.146123 7.839955 3.023786 4.306927 16 C 5.229498 1.352119 3.591934 3.738414 3.484734 17 C 6.259404 3.616205 3.612957 2.746954 3.660090 18 C 2.538004 6.260420 9.980046 4.401005 5.660000 19 C 6.536666 2.333957 2.345283 4.868679 4.524269 20 C 7.405248 4.111167 2.355566 4.136295 4.661313 21 C 5.959272 3.843652 6.111112 4.205500 1.342028 22 C 1.711985 6.008890 10.154237 5.140557 5.872867 23 C 7.497757 3.590283 1.341042 4.994384 5.001273 24 C 3.979127 7.641488 11.141205 5.201026 6.618853 25 C 7.072853 5.395907 6.624040 4.017329 2.090255 26 C 4.702396 8.717035 12.437621 6.551265 7.703319 27 C 4.977185 8.087718 11.095749 4.949001 6.754493 28 C 6.077502 9.996557 13.545130 7.479472 8.732550 29 C 6.294689 9.450843 12.318479 6.117982 7.904576 30 C 6.767067 10.331901 13.496394 7.297662 8.827366 31 C 8.191636 11.723415 14.757436 8.524344 10.067656 32 H 2.767180 2.330553 6.076410 3.305024 4.107653 33 H 3.271055 3.895882 7.443285 2.596925 2.072909 34 H 3.416303 2.313909 6.347305 3.356068 2.059646 35 H 4.384944 4.944271 6.934400 2.537869 5.198597 36 H 4.784339 3.888755 5.444020 3.110523 5.176120 37 H 3.821296 4.585775 7.064986 3.851804 5.940621 38 H 5.208377 4.606839 6.390151 0.977351 2.436944 39 H 6.469738 4.494324 4.497735 2.325160 3.851575 40 H 6.938198 2.570363 2.609889 5.841439 5.229051 41 H 8.360932 5.195096 2.599143 4.755721 5.454021 42 H 5.866748 3.475002 6.139356 4.881624 2.131606 43 H 2.446089 6.819299 11.113485 6.186151 6.699448 44 H 8.006028 6.396788 7.120281 4.610832 3.131546 45 H 4.433116 8.677216 12.666955 7.032611 7.909299 46 H 4.909755 7.484096 10.183027 4.050252 6.148125 47 H 6.775517 10.844852 14.532474 8.508511 9.612939 48 H 7.118567 9.938886 12.446289 6.289007 8.244123 6 7 8 9 10 6 N 0.000000 7 N 5.089149 0.000000 8 N 6.961595 2.254294 0.000000 9 N 7.613561 10.717674 12.704437 0.000000 10 C 3.235779 2.974580 4.501490 10.399010 0.000000 11 C 2.497227 4.452145 5.944544 10.053896 1.562108 12 C 3.587875 2.428967 3.609086 10.453511 1.547265 13 C 4.676130 3.424902 4.416659 11.841534 1.535089 14 C 3.026072 5.383646 7.029998 10.099524 2.553931 15 C 1.299032 4.887179 6.495358 8.873545 2.558837 16 C 5.525199 4.317785 4.702880 12.939783 2.577684 17 C 5.504701 3.703773 4.731881 12.237041 2.548752 18 C 1.377616 5.989359 7.754186 6.865813 4.444603 19 C 6.855673 5.240350 5.255581 14.236513 3.867900 20 C 6.839780 4.733325 5.278901 13.590160 3.844837 21 C 6.058017 2.198934 1.324474 12.296387 3.606662 22 C 2.315172 6.471042 7.940639 7.774607 4.816449 23 C 7.399787 5.388419 5.502402 14.509345 4.332998 24 C 2.454832 6.710290 8.605159 5.395751 5.557465 25 C 6.398096 1.323692 1.353550 11.752660 4.127484 26 C 3.746115 7.843711 9.620464 4.833153 6.829915 27 C 2.830774 6.578534 8.656481 4.833735 5.642048 28 C 4.880678 8.713945 10.557246 3.511179 7.934281 29 C 4.216429 7.589683 9.683032 3.511443 6.933464 30 C 5.073960 8.604747 10.590713 2.591976 7.984563 31 C 6.468518 9.740702 11.731987 1.163406 9.303468 32 H 3.329317 4.966681 6.102338 10.940475 2.143359 33 H 2.968552 2.734490 4.159943 9.480962 2.160943 34 H 4.072878 3.303543 3.919826 11.137504 2.194412 35 H 2.799449 5.293386 7.178533 9.319648 2.833982 36 H 4.064485 5.510607 6.986946 11.066688 2.768375 37 H 3.257096 6.387312 7.988569 10.134663 3.502398 38 H 3.793051 1.917802 4.052249 9.744895 1.934169 39 H 5.279623 3.546078 4.960036 11.538379 2.710566 40 H 7.586477 6.078272 5.814268 15.074201 4.730551 41 H 7.581735 5.306623 5.862195 14.000505 4.714274 42 H 6.411528 3.228114 2.153192 12.902402 4.016803 43 H 3.359293 7.332857 8.684292 7.746479 5.836390 44 H 7.099422 2.103220 2.150453 11.912609 4.961078 45 H 4.111213 8.214352 9.826551 5.633527 7.107713 46 H 2.449436 5.890852 8.050661 5.652390 4.881979 47 H 5.847243 9.636424 11.397363 3.494346 8.904371 48 H 4.844670 7.767746 9.924766 3.495025 7.272493 11 12 13 14 15 11 C 0.000000 12 C 2.546337 0.000000 13 C 2.526963 2.530113 0.000000 14 C 1.531155 3.906168 3.070723 0.000000 15 C 1.505905 2.910706 3.876296 2.488096 0.000000 16 C 3.157754 3.105476 1.395971 3.815294 4.491007 17 C 3.574648 3.638402 1.397087 3.634865 4.922767 18 C 3.676230 4.456892 5.914938 4.280824 2.221022 19 C 4.438893 4.407615 2.451920 4.834961 5.829530 20 C 4.749045 4.804777 2.442779 4.687724 6.175790 21 C 4.909931 2.534003 3.634292 6.129010 5.439089 22 C 3.914222 4.585944 6.197306 4.757788 2.438775 23 C 5.074066 5.089208 2.798017 5.178710 6.532353 24 C 4.942852 5.583259 7.054574 5.333752 3.585150 25 C 5.644449 3.478978 4.239417 6.575151 6.147334 26 C 6.174348 6.688651 8.337831 6.626122 4.732212 27 C 5.223902 5.877271 7.087022 5.359003 4.123819 28 C 7.366386 7.826220 9.445812 7.698197 5.979937 29 C 6.586793 7.142461 8.357217 6.633754 5.509517 30 C 7.549003 8.030213 9.460019 7.706663 6.310264 31 C 8.923416 9.354633 10.760555 9.011860 7.720643 32 H 1.094147 2.814976 2.634587 2.149609 2.107384 33 H 2.795851 1.092972 3.466928 4.149973 2.577730 34 H 2.768081 1.089817 2.828904 4.236806 3.133490 35 H 2.167499 4.190891 3.542968 1.090971 2.748213 36 H 2.172178 4.239869 2.696414 1.092974 3.443037 37 H 2.164161 4.703056 4.011805 1.093114 2.718911 38 H 3.222934 2.410506 2.732981 3.787240 3.751584 39 H 3.766769 3.870807 2.131110 3.653919 4.951706 40 H 5.147915 5.092870 3.427759 5.608294 6.468604 41 H 5.633660 5.711378 3.427796 5.397085 7.033988 42 H 5.103116 2.873523 3.943520 6.408143 5.626067 43 H 4.947962 5.465523 7.199407 5.796724 3.498545 44 H 6.490834 4.462026 5.037007 7.289580 6.982596 45 H 6.362595 6.834809 8.594740 6.948001 4.863981 46 H 4.570994 5.314192 6.256884 4.578065 3.716737 47 H 8.305883 8.710577 10.422418 8.681442 6.876342 48 H 7.049168 7.596923 8.616527 6.950307 6.139701 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647926 6.826211 0.000000 19 C 1.385339 2.783676 8.007036 0.000000 20 C 2.759376 1.391797 8.160925 2.425643 0.000000 21 C 3.781930 4.309148 6.827670 4.543842 4.997799 22 C 6.662645 7.301170 1.373789 8.015510 8.567286 23 C 2.368739 2.386271 8.655424 1.387125 1.386290 24 C 7.925254 7.809824 1.470282 9.276057 9.178004 25 C 4.912287 4.342325 7.250706 5.585277 5.076785 26 C 9.126989 9.158178 2.511240 10.493959 10.524870 27 C 8.141715 7.607548 2.482772 9.440434 8.975733 28 C 10.326590 10.156511 3.780621 11.685477 11.535580 29 C 9.463187 8.776919 3.762802 10.745111 10.134932 30 C 10.483354 9.991480 4.273865 11.805596 11.364504 31 C 11.830054 11.210631 5.702416 13.137772 12.573809 32 H 2.737775 3.858732 4.307645 3.969689 4.826226 33 H 4.140027 4.492579 3.631909 5.471910 5.749176 34 H 2.893305 4.122135 4.798415 4.169454 5.116664 35 H 4.551047 3.846265 4.098344 5.569219 4.994368 36 H 3.348149 3.009743 5.347771 4.130132 3.849018 37 H 4.528215 4.636816 4.296943 5.490202 5.579949 38 H 4.022925 2.899854 4.938917 5.077689 4.220563 39 H 3.352775 1.084096 6.620222 3.867714 2.148191 40 H 2.152989 3.867061 8.657323 1.083441 3.411878 41 H 3.843453 2.165796 8.929824 3.401653 1.084155 42 H 3.715086 4.803177 7.102525 4.405535 5.371504 43 H 7.581430 8.340998 2.220583 8.923338 9.593638 44 H 5.798589 4.892528 7.953279 6.368245 5.533598 45 H 9.240013 9.540687 2.745890 10.611330 10.883203 46 H 7.392281 6.661755 2.670893 8.643719 8.015327 47 H 11.250740 11.180118 4.655773 12.619355 12.558832 48 H 9.811504 8.868831 4.630109 11.037539 10.192022 21 22 23 24 25 21 C 0.000000 22 C 6.876638 0.000000 23 C 5.078074 8.854774 0.000000 24 C 7.823470 2.538605 9.812074 0.000000 25 C 2.090997 7.662911 5.632969 7.946937 0.000000 26 C 8.829633 3.025590 11.106074 1.403783 9.024182 27 C 8.033734 3.778126 9.784190 1.403216 7.808852 28 C 9.875873 4.409581 12.213699 2.425962 9.857306 29 C 9.168318 4.960037 11.019641 2.426845 8.753033 30 C 10.034714 5.219178 12.180263 2.803776 9.738187 31 C 11.263644 6.624100 13.452032 4.232346 10.818085 32 H 4.950175 4.211281 4.844299 5.688447 6.038135 33 H 3.198231 3.824831 6.132067 4.663822 3.871306 34 H 2.646781 4.614847 5.108151 6.065321 4.137727 35 H 6.410637 4.871298 5.727666 4.901507 6.527831 36 H 6.153660 5.781480 4.316240 6.398570 6.582420 37 H 7.009679 4.633996 5.932963 5.355609 7.593246 38 H 3.677173 5.671251 5.124433 5.635256 3.139007 39 H 4.687872 7.285980 3.372920 7.434909 4.276962 40 H 5.058149 8.515175 2.162729 9.989991 6.336363 41 H 5.779461 9.439961 2.145530 9.850674 5.539698 42 H 1.081144 6.945055 5.175786 8.213064 3.150617 43 H 7.614962 1.080594 9.826166 2.948840 8.471494 44 H 3.136746 8.480582 6.223450 8.508515 1.081491 45 H 8.947590 2.727838 11.342633 2.165837 9.368165 46 H 7.468252 4.044524 8.888699 2.147342 7.143020 47 H 10.705554 5.068219 13.198668 3.408815 10.745741 48 H 9.523485 5.902202 11.179854 3.409991 8.888509 26 27 28 29 30 26 C 0.000000 27 C 2.414797 0.000000 28 C 1.384960 2.789006 0.000000 29 C 2.790206 1.385862 2.427756 0.000000 30 C 2.412598 2.411730 1.403268 1.402071 0.000000 31 C 3.718227 3.718365 2.452906 2.452765 1.428570 32 H 6.810559 6.141281 8.078534 7.520856 8.394539 33 H 5.708486 5.020661 6.821578 6.255270 7.062993 34 H 7.065897 6.558300 8.293382 7.864123 8.652021 35 H 6.255277 4.669540 7.192952 5.859395 7.028282 36 H 7.706779 6.350746 8.764026 7.593234 8.719468 37 H 6.541556 5.515945 7.633153 6.770851 7.737952 38 H 6.934911 5.329554 7.797661 6.404836 7.571130 39 H 8.812749 7.054216 9.703346 8.131256 9.404869 40 H 11.149366 10.262057 12.389615 11.594179 12.599171 41 H 11.223816 9.516887 12.161558 10.598529 11.881960 42 H 9.151966 8.580971 10.277997 9.771269 10.565684 43 H 2.917164 4.325215 4.254208 5.325434 5.300671 44 H 9.583169 8.222688 10.304173 9.046405 10.061625 45 H 1.084867 3.405096 2.129861 3.874982 3.388644 46 H 3.393642 1.084037 3.872978 2.146714 3.397633 47 H 2.146533 3.873727 1.084726 3.410531 2.159899 48 H 3.875064 2.148177 3.410729 1.084865 2.158742 31 32 33 34 35 31 C 0.000000 32 H 9.794739 0.000000 33 H 8.382804 3.251852 0.000000 34 H 10.015220 2.606317 1.778872 0.000000 35 H 8.269221 3.059459 4.266292 4.749398 0.000000 36 H 9.998177 2.496817 4.716707 4.527057 1.776030 37 H 9.045575 2.473872 4.854758 4.877590 1.774129 38 H 8.741031 4.034312 2.601081 3.460969 3.492708 39 H 10.555378 4.319265 4.530239 4.581218 3.546218 40 H 13.958026 4.494115 6.149649 4.650843 6.438249 41 H 13.028421 5.806196 6.602124 6.116128 5.556420 42 H 11.840434 4.914790 3.580323 2.546657 6.846313 43 H 6.634981 5.143109 4.667228 5.397721 5.926850 44 H 11.044980 6.969083 4.766357 5.189950 7.122387 45 H 4.580823 6.844926 5.867248 7.051477 6.736521 46 H 4.596552 5.573821 4.583747 6.086420 3.783029 47 H 2.676178 8.956450 7.685162 9.113067 8.221818 48 H 2.676181 8.048937 6.776444 8.410689 6.059933 36 37 38 39 40 36 H 0.000000 37 H 1.772164 0.000000 38 H 3.990207 4.822120 0.000000 39 H 3.171428 4.712160 2.412073 0.000000 40 H 4.931330 6.132837 6.056413 4.951064 0.000000 41 H 4.521596 6.288681 4.768441 2.498537 4.300575 42 H 6.420151 7.186940 4.508450 5.357824 4.701587 43 H 6.815351 5.592264 6.667744 8.347299 9.354811 44 H 7.266471 8.338998 3.663035 4.661291 7.154582 45 H 8.031964 6.782502 7.433081 9.307280 11.178015 46 H 5.500843 4.869187 4.466716 6.053169 9.517083 47 H 9.758210 8.562721 8.810464 10.753687 13.285556 48 H 7.826348 7.161710 6.521410 8.118013 11.944043 41 42 43 44 45 41 H 0.000000 42 H 6.242923 0.000000 43 H 10.485492 7.610317 0.000000 44 H 5.807320 4.167824 9.291436 0.000000 45 H 11.654691 9.147771 2.249648 10.008875 0.000000 46 H 8.508542 8.075965 4.798850 7.533663 4.298453 47 H 13.207200 11.060625 4.700577 11.198136 2.451502 48 H 10.550821 10.213048 6.348188 9.067138 4.959818 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.478955 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741273 0.0622986 0.0594974 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3021090300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000011 -0.000011 0.000029 Rot= 1.000000 0.000002 -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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944265 A.U. after 6 cycles NFock= 6 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 -0.000003048 -0.000003633 -0.000007910 2 9 -0.000000331 -0.000002154 -0.000000815 3 9 -0.000002986 0.000001205 -0.000000809 4 8 0.000000162 0.000005690 -0.000000283 5 7 -0.000003439 0.000003977 0.000008924 6 7 -0.000000717 -0.000002154 0.000003111 7 7 0.000004274 0.000000198 -0.000002078 8 7 0.000013500 -0.000000736 0.000009381 9 7 -0.000005382 0.000000701 0.000002089 10 6 -0.000000664 -0.000002428 0.000006033 11 6 0.000001364 0.000000267 -0.000001909 12 6 0.000001866 0.000000716 -0.000004157 13 6 -0.000002808 0.000001814 -0.000007833 14 6 -0.000001010 -0.000000051 -0.000005155 15 6 0.000002157 -0.000000354 0.000001927 16 6 0.000000830 -0.000002339 0.000004928 17 6 0.000000604 0.000003130 0.000001676 18 6 -0.000001911 -0.000001399 -0.000002298 19 6 -0.000002779 0.000000054 -0.000002998 20 6 -0.000003745 0.000001001 0.000001178 21 6 -0.000006557 -0.000008638 0.000000944 22 6 0.000003461 -0.000001396 0.000000768 23 6 0.000006129 0.000002211 -0.000000151 24 6 0.000002308 -0.000001370 -0.000000714 25 6 -0.000007903 -0.000003000 0.000002304 26 6 0.000002980 0.000000460 -0.000003862 27 6 -0.000000823 0.000001944 -0.000003184 28 6 -0.000006004 -0.000002170 0.000000007 29 6 0.000000527 0.000000956 0.000004056 30 6 -0.000000011 0.000001260 -0.000002478 31 6 0.000006061 0.000004302 -0.000003186 32 1 0.000002828 -0.000003503 -0.000001348 33 1 -0.000000179 -0.000000201 0.000001470 34 1 -0.000000805 -0.000003650 0.000001361 35 1 -0.000000858 0.000002191 -0.000001086 36 1 -0.000000682 0.000001821 -0.000003080 37 1 -0.000000331 0.000000577 -0.000004383 38 1 0.000001853 0.000003112 0.000002276 39 1 0.000000532 0.000002702 0.000001480 40 1 0.000001135 -0.000001725 0.000000048 41 1 -0.000000640 0.000003600 0.000000633 42 1 -0.000001509 -0.000001957 0.000004437 43 1 0.000002182 -0.000003221 -0.000002492 44 1 -0.000000095 0.000001528 0.000005880 45 1 -0.000000101 -0.000003602 -0.000000000 46 1 0.000000111 0.000001996 -0.000000824 47 1 0.000001055 -0.000001311 -0.000000432 48 1 -0.000000603 0.000003579 -0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013500 RMS 0.000003254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006949 RMS 0.000001748 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.90D-09 DEPred=-5.46D-09 R= 7.15D-01 Trust test= 7.15D-01 RLast= 1.24D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00020 0.00170 0.00272 0.00340 0.00503 Eigenvalues --- 0.00624 0.00983 0.01295 0.01380 0.01493 Eigenvalues --- 0.01752 0.01790 0.01840 0.02043 0.02061 Eigenvalues --- 0.02094 0.02126 0.02131 0.02162 0.02170 Eigenvalues --- 0.02172 0.02173 0.02187 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02279 Eigenvalues --- 0.02433 0.02466 0.02507 0.02927 0.03833 Eigenvalues --- 0.04662 0.04921 0.05085 0.05107 0.05541 Eigenvalues --- 0.05601 0.05682 0.05781 0.05867 0.06219 Eigenvalues --- 0.06686 0.08108 0.08859 0.09317 0.12520 Eigenvalues --- 0.14636 0.15569 0.15937 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16019 Eigenvalues --- 0.16080 0.16178 0.16272 0.16337 0.17051 Eigenvalues --- 0.17947 0.18798 0.20323 0.22013 0.22120 Eigenvalues --- 0.22638 0.23103 0.23283 0.23820 0.24051 Eigenvalues --- 0.24211 0.24481 0.24806 0.24931 0.25000 Eigenvalues --- 0.25053 0.25506 0.25836 0.26307 0.26456 Eigenvalues --- 0.27424 0.27901 0.28689 0.29385 0.31548 Eigenvalues --- 0.31751 0.33308 0.33838 0.34367 0.34445 Eigenvalues --- 0.34474 0.34522 0.34809 0.34933 0.35126 Eigenvalues --- 0.35401 0.35406 0.35464 0.35485 0.35512 Eigenvalues --- 0.35600 0.35745 0.35892 0.36047 0.36339 Eigenvalues --- 0.36759 0.41168 0.41680 0.42121 0.42668 Eigenvalues --- 0.42770 0.43303 0.44570 0.45667 0.46175 Eigenvalues --- 0.46473 0.46715 0.46933 0.47522 0.47543 Eigenvalues --- 0.47778 0.48347 0.49112 0.50112 0.52458 Eigenvalues --- 0.52835 0.54074 0.55392 0.56465 0.61270 Eigenvalues --- 0.64650 0.64936 1.27025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.38840487D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74625 0.22177 0.19341 -0.16143 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026717 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30695 -0.00000 0.00001 -0.00002 -0.00001 3.30694 R2 3.23518 0.00000 -0.00000 0.00001 0.00001 3.23519 R3 2.55513 -0.00000 0.00000 -0.00001 -0.00000 2.55513 R4 2.53420 0.00000 -0.00000 0.00001 0.00001 2.53421 R5 2.65689 0.00000 -0.00001 0.00001 0.00001 2.65690 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00001 0.00001 0.00001 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00001 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60332 -0.00000 0.00000 -0.00001 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55784 -0.00000 0.00000 -0.00001 -0.00000 2.55784 R15 2.19852 -0.00001 0.00000 -0.00000 -0.00000 2.19852 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92391 -0.00001 -0.00000 -0.00001 -0.00001 2.92390 R18 2.90090 0.00000 -0.00001 0.00001 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00001 0.00000 2.89346 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00001 0.00001 0.00000 2.63801 R25 2.64011 -0.00000 0.00000 -0.00001 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00001 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61971 -0.00000 0.00000 -0.00001 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61720 -0.00000 0.00000 -0.00001 -0.00000 2.61719 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 -0.00000 0.00001 0.00000 1.56318 A2 1.86961 0.00000 -0.00000 0.00000 0.00000 1.86961 A3 2.09797 -0.00001 0.00000 -0.00001 -0.00001 2.09796 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27456 0.00000 -0.00000 0.00001 0.00001 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79362 -0.00000 -0.00000 0.00000 -0.00000 1.79362 A8 1.79179 0.00001 -0.00001 0.00002 0.00001 1.79180 A9 1.87347 0.00000 0.00000 -0.00001 -0.00000 1.87347 A10 1.90488 -0.00000 0.00000 -0.00002 -0.00001 1.90487 A11 1.93154 0.00000 0.00000 -0.00000 0.00000 1.93154 A12 1.91905 0.00000 -0.00001 0.00002 0.00002 1.91906 A13 1.90847 -0.00000 -0.00001 0.00001 0.00001 1.90848 A14 1.92574 -0.00000 0.00000 -0.00001 -0.00001 1.92573 A15 1.94261 -0.00000 0.00000 -0.00001 -0.00001 1.94260 A16 1.97255 0.00000 -0.00000 0.00001 0.00001 1.97255 A17 1.85444 0.00000 -0.00001 0.00002 0.00001 1.85445 A18 1.92014 0.00000 -0.00001 0.00002 0.00001 1.92015 A19 1.89874 -0.00000 0.00000 -0.00001 -0.00001 1.89873 A20 1.87153 -0.00000 0.00001 -0.00002 -0.00001 1.87152 A21 1.94721 -0.00001 -0.00001 -0.00000 -0.00001 1.94720 A22 1.89193 0.00000 0.00000 -0.00001 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89613 0.00000 -0.00000 0.00001 0.00001 1.89614 A25 1.94531 0.00000 0.00000 -0.00000 -0.00000 1.94531 A26 1.90530 -0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14814 -0.00000 0.00001 -0.00001 -0.00001 2.14813 A28 2.10605 0.00000 -0.00000 0.00001 0.00000 2.10605 A29 2.02899 0.00000 -0.00000 0.00001 0.00000 2.02900 A30 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91966 0.00000 -0.00000 0.00001 0.00000 1.91966 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89616 0.00000 -0.00000 0.00000 0.00000 1.89616 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00001 -0.00000 2.10795 A38 2.19320 0.00000 -0.00000 0.00001 0.00000 2.19320 A39 2.08304 0.00000 -0.00000 0.00001 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15835 -0.00000 0.00000 -0.00001 -0.00000 2.15834 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05665 -0.00000 0.00000 -0.00000 -0.00000 2.05665 A44 2.09192 0.00000 -0.00000 0.00001 0.00000 2.09192 A45 1.99992 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 -0.00001 -0.00000 -0.00001 2.07770 A47 2.20556 -0.00000 0.00001 -0.00000 0.00000 2.20556 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11040 -0.00000 0.00000 -0.00001 -0.00001 2.11039 A50 2.12407 0.00000 -0.00000 0.00001 0.00001 2.12408 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12110 A53 2.09561 -0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92710 -0.00000 0.00001 -0.00001 -0.00001 1.92709 A55 2.14403 0.00000 -0.00001 0.00002 0.00001 2.14405 A56 2.21203 0.00000 0.00000 -0.00001 -0.00001 2.21202 A57 1.92314 -0.00000 0.00000 -0.00001 -0.00001 1.92313 A58 2.10529 0.00000 -0.00000 0.00001 0.00001 2.10531 A59 2.25475 -0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12924 0.00000 -0.00000 0.00001 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00001 0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00196 -0.00000 0.00001 -0.00001 -0.00000 2.00195 A67 2.12294 0.00000 -0.00000 0.00001 0.00000 2.12295 A68 2.15828 0.00000 -0.00000 0.00001 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11089 A73 2.07394 0.00000 -0.00000 0.00001 0.00000 2.07394 A74 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09334 -0.00000 -0.00000 -0.00000 -0.00000 2.09334 A78 2.09052 0.00000 -0.00000 0.00001 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00001 -0.00000 2.09964 A80 2.09302 -0.00000 -0.00000 0.00000 -0.00000 2.09302 A81 2.09192 -0.00000 0.00000 -0.00001 -0.00000 2.09191 A82 2.09500 0.00000 -0.00000 0.00001 0.00000 2.09501 A83 2.09627 0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00708 0.00000 0.00001 0.00001 0.00002 0.00709 D2 3.12091 0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00372 -0.00000 -0.00001 -0.00001 -0.00002 -0.00374 D4 3.14030 -0.00000 -0.00005 -0.00000 -0.00006 3.14024 D5 -2.80465 0.00000 -0.00000 0.00004 0.00004 -2.80461 D6 -0.72541 0.00000 -0.00001 0.00006 0.00005 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-3.11784 D61 1.06209 0.00000 -0.00002 0.00003 0.00001 1.06210 D62 -1.02578 0.00000 -0.00002 0.00003 0.00001 -1.02577 D63 1.92778 0.00000 0.00003 -0.00000 0.00003 1.92781 D64 -1.24514 0.00000 0.00002 -0.00001 0.00002 -1.24512 D65 -2.17215 -0.00000 0.00002 0.00000 0.00003 -2.17212 D66 0.93812 -0.00000 0.00002 -0.00000 0.00001 0.93813 D67 -0.10992 -0.00000 0.00003 -0.00002 0.00002 -0.10990 D68 3.00035 -0.00000 0.00002 -0.00002 0.00000 3.00035 D69 -0.00118 -0.00000 0.00001 -0.00001 -0.00001 -0.00119 D70 3.14146 -0.00000 0.00001 -0.00002 -0.00001 3.14145 D71 3.13559 0.00000 -0.00001 0.00002 0.00001 3.13559 D72 -0.00495 0.00000 -0.00001 0.00001 0.00000 -0.00495 D73 3.14116 0.00000 -0.00001 0.00002 0.00001 3.14116 D74 0.00787 0.00000 -0.00001 0.00002 0.00001 0.00788 D75 0.00426 -0.00000 0.00001 -0.00001 -0.00000 0.00426 D76 -3.12903 -0.00000 0.00001 -0.00001 0.00000 -3.12903 D77 -3.13846 -0.00000 0.00001 -0.00001 -0.00000 -3.13846 D78 0.00315 -0.00000 0.00001 -0.00001 -0.00000 0.00315 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00085 0.00000 -0.00000 0.00001 0.00000 -0.00085 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 D86 3.13888 0.00000 0.00006 0.00000 0.00006 3.13894 D87 -3.14070 0.00000 -0.00002 0.00001 -0.00001 -3.14071 D88 -0.00180 0.00000 0.00003 -0.00000 0.00002 -0.00177 D89 -3.11866 0.00000 0.00043 -0.00001 0.00042 -3.11823 D90 0.02327 0.00000 0.00043 0.00001 0.00043 0.02371 D91 0.02199 0.00000 0.00047 -0.00000 0.00046 0.02245 D92 -3.11927 0.00000 0.00046 0.00001 0.00047 -3.11880 D93 -3.14145 0.00000 -0.00000 0.00001 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 -0.00000 0.00001 0.00000 0.00013 D96 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D97 3.14086 -0.00000 0.00000 -0.00001 -0.00000 3.14086 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 -0.00000 0.00001 0.00000 3.13791 D101 -3.14090 0.00000 0.00002 0.00001 0.00003 -3.14087 D102 0.00224 0.00000 0.00006 0.00001 0.00007 0.00231 D103 0.00036 0.00000 0.00003 -0.00000 0.00002 0.00038 D104 -3.13969 0.00000 0.00006 0.00000 0.00006 -3.13963 D105 3.14116 -0.00000 -0.00002 -0.00001 -0.00003 3.14113 D106 0.00057 -0.00000 -0.00001 -0.00001 -0.00002 0.00055 D107 -0.00011 -0.00000 -0.00002 0.00000 -0.00002 -0.00013 D108 -3.14069 0.00000 -0.00002 0.00000 -0.00001 -3.14070 D109 -0.00036 0.00000 -0.00001 0.00000 -0.00001 -0.00038 D110 -3.14118 0.00000 0.00001 -0.00000 0.00000 -3.14118 D111 3.13971 -0.00000 -0.00005 0.00000 -0.00005 3.13966 D112 -0.00111 -0.00000 -0.00003 -0.00000 -0.00003 -0.00115 D113 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14134 0.00000 0.00001 0.00000 0.00001 -3.14133 D115 3.14044 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001754 0.000006 NO RMS Displacement 0.000267 0.000004 NO Predicted change in Energy=-2.018574D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751522 -1.714716 2.562667 2 9 0 -3.569200 -1.142659 1.731933 3 9 0 -7.010347 -1.112127 -1.438188 4 8 0 -0.873547 0.290218 -1.258505 5 7 0 -2.130623 2.040715 0.730725 6 7 0 1.550246 -1.017728 0.229865 7 7 0 -1.823297 2.743131 -0.382176 8 7 0 -3.484699 3.761563 0.751119 9 7 0 8.660886 0.929857 -1.670638 10 6 0 -1.561289 -0.209832 -0.138811 11 6 0 -0.886741 -1.562291 0.256183 12 6 0 -1.438081 0.801582 1.025610 13 6 0 -3.038201 -0.457590 -0.476229 14 6 0 -0.805361 -2.513756 -0.940700 15 6 0 0.478407 -1.383399 0.866203 16 6 0 -3.968985 -0.907420 0.461871 17 6 0 -3.519347 -0.242515 -1.770095 18 6 0 2.652152 -0.968620 1.055220 19 6 0 -5.304180 -1.134798 0.170797 20 6 0 -4.850988 -0.456625 -2.113594 21 6 0 -3.122050 2.659659 1.390279 22 6 0 2.404222 -1.316209 2.360981 23 6 0 -5.722419 -0.899743 -1.130716 24 6 0 3.948846 -0.565544 0.491443 25 6 0 -2.665617 3.762716 -0.326470 26 6 0 5.113779 -0.522461 1.273541 27 6 0 4.033819 -0.212270 -0.863913 28 6 0 6.325722 -0.139145 0.723657 29 6 0 5.240812 0.172676 -1.425695 30 6 0 6.396761 0.211676 -0.633192 31 6 0 7.644622 0.607489 -1.205024 32 1 0 -1.527077 -2.011989 1.020971 33 1 0 -0.380079 1.026572 1.182448 34 1 0 -1.859249 0.401295 1.947614 35 1 0 -0.152244 -2.100604 -1.710738 36 1 0 -1.796898 -2.678031 -1.370193 37 1 0 -0.403971 -3.479763 -0.623501 38 1 0 -1.072252 1.245475 -1.315227 39 1 0 -2.815605 0.095641 -2.522202 40 1 0 -5.989095 -1.482554 0.934865 41 1 0 -5.210850 -0.286171 -3.121977 42 1 0 -3.535428 2.282958 2.315530 43 1 0 3.087341 -1.361284 3.197044 44 1 0 -2.679927 4.529037 -1.089471 45 1 0 5.080879 -0.791494 2.324007 46 1 0 3.135378 -0.243975 -1.469665 47 1 0 7.219336 -0.110041 1.337856 48 1 0 5.294512 0.443911 -2.474734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436892 0.000000 3 F 8.753088 4.678898 0.000000 4 O 4.611069 4.273453 6.297553 0.000000 5 N 5.076025 3.633978 6.201314 2.932834 0.000000 6 N 2.562366 5.336717 8.722102 3.130613 4.811832 7 N 5.930783 4.755733 6.548562 2.772500 1.351438 8 N 7.156599 5.002053 6.401258 4.786119 2.189807 9 N 9.352683 12.862652 15.805419 9.564748 11.111130 10 C 3.861574 2.898544 5.674041 1.405971 2.478951 11 C 2.833197 3.090230 6.369623 2.392957 3.841105 12 C 3.672691 2.969955 6.386136 2.407773 1.449835 13 C 5.017694 2.372185 4.139049 2.420103 2.919240 14 C 3.916111 4.081872 6.380745 2.822751 5.029233 15 C 1.749958 4.146151 7.839977 3.023765 4.306965 16 C 5.229556 1.352118 3.591937 3.738418 3.484732 17 C 6.259434 3.616206 3.612959 2.746960 3.660027 18 C 2.538001 6.260468 9.980059 4.400971 5.660065 19 C 6.536732 2.333958 2.345283 4.868684 4.524253 20 C 7.405290 4.111168 2.355565 4.136302 4.661249 21 C 5.959380 3.843735 6.111093 4.205481 1.342025 22 C 1.711988 6.008960 10.154282 5.140530 5.872946 23 C 7.497811 3.590281 1.341046 4.994387 5.001225 24 C 3.979126 7.641524 11.141191 5.200972 6.618896 25 C 7.072921 5.395942 6.623948 4.017269 2.090255 26 C 4.702404 8.717161 12.437669 6.551318 7.703628 27 C 4.977175 8.087642 11.095636 4.948782 6.754196 28 C 6.077507 9.996657 13.545147 7.479492 8.732790 29 C 6.294681 9.450769 12.318351 6.117773 7.904288 30 C 6.767069 10.331913 13.496333 7.297572 8.827340 31 C 8.191640 11.723419 14.757356 8.524243 10.067605 32 H 2.767166 2.330552 6.076468 3.305037 4.107666 33 H 3.271114 3.895895 7.443267 2.596917 2.072907 34 H 3.416418 2.313925 6.347276 3.356061 2.059651 35 H 4.384939 4.944212 6.934331 2.537878 5.198581 36 H 4.784328 3.888651 5.443963 3.110555 5.176078 37 H 3.821285 4.585717 7.064957 3.851817 5.940617 38 H 5.208353 4.606856 6.390178 0.977352 2.436898 39 H 6.469751 4.494325 4.497738 2.325163 3.851499 40 H 6.938268 2.570358 2.609895 5.841441 5.229045 41 H 8.360969 5.195097 2.599142 4.755729 5.453945 42 H 5.866891 3.475138 6.139387 4.881634 2.131611 43 H 2.446099 6.819376 11.113539 6.186114 6.699513 44 H 8.006086 6.396817 7.120174 4.610767 3.131548 45 H 4.433129 8.677427 12.667070 7.032757 7.909849 46 H 4.909740 7.483931 10.182849 4.049867 6.147543 47 H 6.775527 10.845004 14.532531 8.508587 9.613329 48 H 7.118555 9.938745 12.446093 6.288703 8.243626 6 7 8 9 10 6 N 0.000000 7 N 5.089150 0.000000 8 N 6.961609 2.254289 0.000000 9 N 7.613553 10.717565 12.704279 0.000000 10 C 3.235780 2.974536 4.501496 10.398954 0.000000 11 C 2.497228 4.452112 5.944559 10.053886 1.562108 12 C 3.587924 2.428964 3.609083 10.453485 1.547261 13 C 4.676128 3.424829 4.416673 11.841464 1.535091 14 C 3.026089 5.383587 7.029988 10.099561 2.553922 15 C 1.299031 4.887181 6.495390 8.873538 2.558842 16 C 5.525207 4.317745 4.702936 12.939738 2.577683 17 C 5.504686 3.703645 4.731846 12.236928 2.548754 18 C 1.377614 5.989395 7.754228 6.865814 4.444610 19 C 6.855680 5.240291 5.255628 14.236458 3.867900 20 C 6.839768 4.733198 5.278867 13.590043 3.844840 21 C 6.058060 2.198937 1.324474 12.296301 3.606671 22 C 2.315172 6.471095 7.940707 7.774613 4.816462 23 C 7.399781 5.388320 5.502405 14.509253 4.332996 24 C 2.454826 6.710303 8.605166 5.395752 5.557458 25 C 6.398098 1.323692 1.353549 11.752513 4.127457 26 C 3.746107 7.844011 9.620791 4.833155 6.830008 27 C 2.830768 6.578167 8.656085 4.833736 5.641899 28 C 4.880667 8.714178 10.557493 3.511183 7.934343 29 C 4.216422 7.589322 9.682623 3.511442 6.933323 30 C 5.073953 8.604686 10.590622 2.591976 7.984525 31 C 6.468512 9.740613 11.731857 1.163405 9.303420 32 H 3.329312 4.966662 6.102378 10.940466 2.143370 33 H 2.968625 2.734502 4.159914 9.480955 2.160944 34 H 4.072953 3.303545 3.919833 11.137521 2.194408 35 H 2.799470 5.293322 7.178510 9.319686 2.833969 36 H 4.064500 5.510523 6.986916 11.066723 2.768360 37 H 3.257118 6.387263 7.988571 10.134737 3.502393 38 H 3.793006 1.917713 4.052207 9.744738 1.934175 39 H 5.279595 3.545926 4.959969 11.538238 2.710567 40 H 7.586485 6.078231 5.814338 15.074161 4.730546 41 H 7.581718 5.306477 5.862135 14.000363 4.714277 42 H 6.411599 3.228121 2.153190 12.902344 4.016842 43 H 3.359292 7.332899 8.684344 7.746487 5.836397 44 H 7.099410 2.103222 2.150452 11.912427 4.961047 45 H 4.111202 8.214904 9.827178 5.633533 7.107897 46 H 2.449436 5.890152 8.049946 5.652390 4.881702 47 H 5.847232 9.636820 11.397804 3.494352 8.904487 48 H 4.844664 7.767137 9.924086 3.495023 7.272271 11 12 13 14 15 11 C 0.000000 12 C 2.546349 0.000000 13 C 2.526969 2.530103 0.000000 14 C 1.531155 3.906172 3.070688 0.000000 15 C 1.505906 2.910752 3.876310 2.488105 0.000000 16 C 3.157752 3.105473 1.395973 3.815237 4.491028 17 C 3.574665 3.638375 1.397085 3.634852 4.922775 18 C 3.676230 4.456961 5.914948 4.280835 2.221022 19 C 4.438897 4.407606 2.451920 4.834906 5.829554 20 C 4.749063 4.804750 2.442777 4.687703 6.175803 21 C 4.909954 2.534006 3.634299 6.129008 5.439142 22 C 3.914226 4.586017 6.197335 4.757798 2.438779 23 C 5.074076 5.089184 2.798013 5.178668 6.532369 24 C 4.942848 5.583310 7.054563 5.333765 3.585147 25 C 5.644430 3.478977 4.239367 6.575100 6.147345 26 C 6.174342 6.688904 8.337907 6.626035 4.732211 27 C 5.223895 5.877065 7.086886 5.359142 4.123809 28 C 7.366376 7.826416 9.445856 7.698131 5.979932 29 C 6.586784 7.142271 8.357080 6.633879 5.509507 30 C 7.548996 8.030216 9.459971 7.706692 6.310259 31 C 8.923409 9.354619 10.760495 9.011896 7.720638 32 H 1.094148 2.814982 2.634628 2.149604 2.107378 33 H 2.795870 1.092972 3.466924 4.150006 2.577784 34 H 2.768101 1.089818 2.828892 4.236810 3.133563 35 H 2.167497 4.190902 3.542916 1.090971 2.748223 36 H 2.172178 4.239849 2.696361 1.092975 3.443043 37 H 2.164165 4.703070 4.011781 1.093114 2.718925 38 H 3.222933 2.410475 2.733003 3.787258 3.751554 39 H 3.766786 3.870774 2.131107 3.653927 4.951703 40 H 5.147911 5.092862 3.427757 5.608228 6.468627 41 H 5.633682 5.711346 3.427794 5.397077 7.033998 42 H 5.103175 2.873540 3.943572 6.408180 5.626152 43 H 4.947969 5.465580 7.199435 5.796745 3.498549 44 H 6.490808 4.462026 5.036951 7.289518 6.982595 45 H 6.362587 6.835245 8.594898 6.947829 4.863979 46 H 4.570989 5.313767 6.256646 4.578333 3.716727 47 H 8.305873 8.710880 10.422512 8.681327 6.876338 48 H 7.049158 7.596588 8.616312 6.950504 6.139689 16 17 18 19 20 16 C 0.000000 17 C 2.371908 0.000000 18 C 6.647952 6.826202 0.000000 19 C 1.385341 2.783677 8.007062 0.000000 20 C 2.759378 1.391798 8.160921 2.425643 0.000000 21 C 3.781970 4.309110 6.827744 4.543867 4.997758 22 C 6.662694 7.301183 1.373790 8.015565 8.567309 23 C 2.368739 2.386270 8.655432 1.387123 1.386288 24 C 7.925263 7.809789 1.470282 9.276063 9.177971 25 C 4.912273 4.342210 7.250744 5.585242 5.076662 26 C 9.127081 9.158218 2.511241 10.494040 10.524904 27 C 8.141610 7.607391 2.482769 9.440334 8.975590 28 C 10.326654 10.156519 3.780619 11.685530 11.535581 29 C 9.463080 8.776752 3.762799 10.745005 10.134774 30 C 10.483331 9.991397 4.273866 11.805566 11.364421 31 C 11.830020 11.210531 5.702419 13.137729 12.573707 32 H 2.737806 3.858786 4.307638 3.969732 4.826287 33 H 4.140025 4.492561 3.631997 5.471904 5.749156 34 H 2.893295 4.122109 4.798518 4.169438 5.116634 35 H 4.550982 3.846219 4.098359 5.569147 4.994312 36 H 3.348056 3.009732 5.347781 4.130042 3.848994 37 H 4.528168 4.636811 4.296957 5.490156 5.579937 38 H 4.022947 2.899878 4.938869 5.077714 4.220590 39 H 3.352776 1.084096 6.620194 3.867715 2.148194 40 H 2.152986 3.867062 8.657354 1.083441 3.411880 41 H 3.843456 2.165797 8.929811 3.401653 1.084155 42 H 3.715177 4.803188 7.102625 4.405612 5.371513 43 H 7.581484 8.341009 2.220582 8.923401 9.593662 44 H 5.798569 4.892401 7.953302 6.368203 5.533459 45 H 9.240186 9.540804 2.745889 10.611485 10.883309 46 H 7.392088 6.661502 2.670892 8.643541 8.015104 47 H 11.250853 11.180171 4.655771 12.619453 12.558875 48 H 9.811326 8.868585 4.630106 11.037365 10.191788 21 22 23 24 25 21 C 0.000000 22 C 6.876734 0.000000 23 C 5.078059 8.854812 0.000000 24 C 7.823516 2.538608 9.812056 0.000000 25 C 2.091003 7.662972 5.632883 7.946945 0.000000 26 C 8.829972 3.025601 11.106124 1.403782 9.024510 27 C 8.033419 3.778123 9.784068 1.403215 7.808445 28 C 9.876138 4.409589 12.213719 2.425960 9.857559 29 C 9.168002 4.960034 11.019507 2.426843 8.752617 30 C 10.034681 5.219183 12.180201 2.803777 9.738104 31 C 11.263580 6.624107 13.451954 4.232348 10.817964 32 H 4.950215 4.211276 4.844352 5.688438 6.038137 33 H 3.198214 3.824905 6.132049 4.663894 3.871305 34 H 2.646790 4.614962 5.108121 6.065408 4.137734 35 H 6.410629 4.871313 5.727595 4.901524 6.527769 36 H 6.153630 5.781490 4.316176 6.398582 6.582344 37 H 7.009691 4.634010 5.932930 5.355631 7.593206 38 H 3.677139 5.671208 5.124457 5.635182 3.138941 39 H 4.687815 7.285972 3.372920 7.434852 4.276818 40 H 5.058190 8.515237 2.162732 9.990005 6.336350 41 H 5.779400 9.439975 2.145529 9.850628 5.539545 42 H 1.081145 6.945179 5.175822 8.213136 3.150622 43 H 7.615046 1.080595 9.826210 2.948842 8.471544 44 H 3.136751 8.480631 6.223352 8.508506 1.081491 45 H 8.948204 2.727854 11.342755 2.165836 9.368781 46 H 7.467649 4.044518 8.888503 2.147343 7.142270 47 H 10.705991 5.068229 13.198731 3.408813 10.746187 48 H 9.522940 5.902197 11.179649 3.409989 8.887810 26 27 28 29 30 26 C 0.000000 27 C 2.414796 0.000000 28 C 1.384959 2.789004 0.000000 29 C 2.790203 1.385862 2.427752 0.000000 30 C 2.412598 2.411732 1.403268 1.402070 0.000000 31 C 3.718230 3.718368 2.452910 2.452766 1.428572 32 H 6.810540 6.141282 8.078514 7.520855 8.394530 33 H 5.708790 5.020440 6.821815 6.255075 7.063014 34 H 7.066174 6.558155 8.293606 7.863991 8.652064 35 H 6.255194 4.669694 7.192889 5.859531 7.028314 36 H 7.706702 6.350871 8.763966 7.593350 8.719496 37 H 6.541405 5.516185 7.633043 6.771072 7.738008 38 H 6.935006 5.329228 7.797708 6.404521 7.571002 39 H 8.812766 7.054031 9.703329 8.131059 9.404760 40 H 11.149453 10.261971 12.389677 11.594087 12.599153 41 H 11.223831 9.516734 12.161539 10.598356 11.881857 42 H 9.152316 8.580706 10.278274 9.771000 10.565677 43 H 2.917180 4.325208 4.254219 5.325429 5.300676 44 H 9.583492 8.222242 10.304421 9.045941 10.061514 45 H 1.084869 3.405094 2.129863 3.874980 3.388646 46 H 3.393642 1.084038 3.872977 2.146715 3.397635 47 H 2.146531 3.873726 1.084727 3.410528 2.159899 48 H 3.875062 2.148176 3.410726 1.084866 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794732 0.000000 33 H 8.382809 3.251851 0.000000 34 H 10.015249 2.606328 1.778875 0.000000 35 H 8.269258 3.059453 4.266341 4.749411 0.000000 36 H 9.998211 2.496814 4.716719 4.527027 1.776029 37 H 9.045643 2.473866 4.854800 4.877610 1.774129 38 H 8.740885 4.034323 2.601039 3.460944 3.492720 39 H 10.555250 4.319315 4.530216 4.581189 3.546189 40 H 13.957996 4.494144 6.149641 4.650826 6.438171 41 H 13.028296 5.806260 6.602100 6.116094 5.556371 42 H 11.840397 4.914868 3.580308 2.546683 6.846341 43 H 6.634989 5.143108 4.667275 5.397824 5.926873 44 H 11.044828 6.969079 4.766359 5.189957 7.122310 45 H 4.580829 6.844895 5.867758 7.051935 6.736357 46 H 4.596554 5.573834 4.583277 6.086088 3.783337 47 H 2.676183 8.956425 7.685515 9.113395 8.221706 48 H 2.676180 8.048942 6.776094 8.410426 6.060148 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990242 4.822133 0.000000 39 H 3.171458 4.712171 2.412092 0.000000 40 H 4.931225 6.132777 6.056435 4.951065 0.000000 41 H 4.521594 6.288680 4.768468 2.498541 4.300578 42 H 6.420160 7.186994 4.508436 5.357812 4.701681 43 H 6.815369 5.592297 6.667683 8.347286 9.354884 44 H 7.266387 8.338944 3.662972 4.661130 7.154562 45 H 8.031808 6.782196 7.433323 9.307374 11.178176 46 H 5.501078 4.869631 4.466146 6.052881 9.516924 47 H 9.758103 8.562521 8.810602 10.753716 13.285663 48 H 7.826533 7.162052 6.520939 8.117730 11.943886 41 42 43 44 45 41 H 0.000000 42 H 6.242912 0.000000 43 H 10.485508 7.610429 0.000000 44 H 5.807141 4.167827 9.291473 0.000000 45 H 11.654775 9.148391 2.249677 10.009495 0.000000 46 H 8.508316 8.075440 4.798840 7.532860 4.298453 47 H 13.207220 11.061068 4.700593 11.198588 2.451503 48 H 10.550572 10.212568 6.348180 9.066361 4.959816 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.478954 4.306699 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741244 0.0622994 0.0594973 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3039640753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000004 0.000005 -0.000011 Rot= 1.000000 0.000007 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3508. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3508. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 5 cycles NFock= 5 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 -0.000002124 -0.000002113 -0.000004608 2 9 0.000000099 -0.000002105 -0.000000487 3 9 -0.000000770 0.000001389 -0.000000242 4 8 0.000000698 0.000001110 -0.000000505 5 7 -0.000002253 -0.000000155 0.000005560 6 7 -0.000000461 -0.000001145 0.000001201 7 7 0.000001947 0.000000349 0.000000547 8 7 0.000004013 -0.000003430 0.000004904 9 7 -0.000002572 0.000001681 0.000000780 10 6 0.000000687 -0.000000355 0.000002847 11 6 0.000000713 -0.000000961 -0.000001481 12 6 0.000000766 -0.000000309 -0.000001471 13 6 -0.000001871 0.000000892 -0.000004454 14 6 -0.000000435 -0.000000182 -0.000004891 15 6 0.000001289 -0.000000748 -0.000000017 16 6 -0.000000472 -0.000001895 0.000002375 17 6 -0.000000393 0.000002596 0.000000417 18 6 -0.000001887 -0.000000821 -0.000001517 19 6 -0.000000305 -0.000000157 -0.000000932 20 6 -0.000001876 0.000001580 0.000001213 21 6 -0.000001382 -0.000001840 0.000003774 22 6 0.000002677 -0.000003025 -0.000000890 23 6 0.000001998 0.000001800 -0.000001297 24 6 0.000001731 -0.000000733 -0.000000285 25 6 -0.000002708 0.000000519 0.000006947 26 6 0.000002072 -0.000000439 -0.000002486 27 6 -0.000000448 0.000002076 -0.000003892 28 6 -0.000003354 -0.000001724 0.000000471 29 6 0.000000038 0.000001279 0.000002172 30 6 0.000000378 0.000001561 -0.000002625 31 6 0.000001994 0.000002719 -0.000001035 32 1 0.000001585 -0.000002189 -0.000001827 33 1 0.000000115 -0.000000951 0.000001690 34 1 -0.000000316 -0.000002894 0.000000961 35 1 -0.000000421 0.000002261 -0.000001765 36 1 -0.000000070 0.000001747 -0.000002826 37 1 -0.000000255 0.000000796 -0.000004256 38 1 0.000000172 0.000003244 0.000001864 39 1 0.000000432 0.000002889 0.000001441 40 1 0.000000508 -0.000001650 -0.000000406 41 1 -0.000000756 0.000003583 0.000000480 42 1 -0.000000594 -0.000002405 0.000003861 43 1 0.000001561 -0.000003743 -0.000002386 44 1 -0.000000211 0.000001036 0.000005899 45 1 0.000000201 -0.000003107 -0.000000690 46 1 0.000000185 0.000001848 -0.000000422 47 1 0.000000641 -0.000001330 -0.000000688 48 1 -0.000000567 0.000003450 -0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006947 RMS 0.000002095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002520 RMS 0.000000746 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.96D-09 DEPred=-2.02D-09 R= 9.71D-01 Trust test= 9.71D-01 RLast= 9.48D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00027 0.00190 0.00252 0.00342 0.00499 Eigenvalues --- 0.00606 0.00976 0.01301 0.01382 0.01490 Eigenvalues --- 0.01686 0.01790 0.01852 0.02046 0.02061 Eigenvalues --- 0.02121 0.02129 0.02141 0.02161 0.02171 Eigenvalues --- 0.02173 0.02182 0.02203 0.02207 0.02225 Eigenvalues --- 0.02235 0.02241 0.02261 0.02267 0.02280 Eigenvalues --- 0.02450 0.02467 0.02507 0.02925 0.03816 Eigenvalues --- 0.04666 0.04920 0.04976 0.05132 0.05537 Eigenvalues --- 0.05598 0.05684 0.05802 0.05834 0.06247 Eigenvalues --- 0.06683 0.07962 0.08895 0.09318 0.12453 Eigenvalues --- 0.14675 0.15479 0.15679 0.15967 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16079 0.16097 0.16274 0.16303 0.16768 Eigenvalues --- 0.17934 0.18616 0.19507 0.21967 0.22028 Eigenvalues --- 0.22565 0.22798 0.23249 0.23610 0.24044 Eigenvalues --- 0.24235 0.24484 0.24811 0.24938 0.25000 Eigenvalues --- 0.25040 0.25344 0.25839 0.26306 0.26483 Eigenvalues --- 0.27457 0.27958 0.28896 0.29330 0.31411 Eigenvalues --- 0.31910 0.32672 0.33628 0.34285 0.34443 Eigenvalues --- 0.34464 0.34502 0.34666 0.34815 0.35101 Eigenvalues --- 0.35400 0.35405 0.35442 0.35483 0.35498 Eigenvalues --- 0.35586 0.35691 0.35855 0.35968 0.36208 Eigenvalues --- 0.36640 0.41121 0.41638 0.41956 0.42318 Eigenvalues --- 0.42636 0.42884 0.44496 0.45574 0.46210 Eigenvalues --- 0.46474 0.46733 0.47147 0.47511 0.47539 Eigenvalues --- 0.47850 0.48321 0.49127 0.50201 0.51945 Eigenvalues --- 0.52798 0.54047 0.55319 0.56368 0.61009 Eigenvalues --- 0.64311 0.65291 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.74674231D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41769 0.60591 -0.02360 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025850 RMS(Int)= 0.00000002 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 3.30694 -0.00000 0.00001 -0.00001 -0.00001 3.30693 R2 3.23519 0.00000 -0.00000 0.00001 0.00001 3.23519 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00001 0.00001 2.53421 R5 2.65690 0.00000 -0.00000 0.00001 0.00001 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00001 0.00001 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00001 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55784 -0.00000 0.00000 -0.00001 -0.00001 2.55783 R15 2.19852 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00001 -0.00001 -0.00000 2.92389 R18 2.90090 0.00000 -0.00000 0.00001 0.00001 2.90091 R19 2.89346 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00001 0.00000 2.63801 R25 2.64011 -0.00000 0.00000 -0.00001 -0.00000 2.64010 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61971 -0.00000 0.00000 -0.00001 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00001 -0.00001 2.61719 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56318 0.00000 -0.00000 0.00001 0.00000 1.56319 A2 1.86961 0.00000 -0.00000 0.00001 0.00001 1.86962 A3 2.09796 -0.00000 0.00001 -0.00002 -0.00001 2.09795 A4 1.91028 0.00000 -0.00000 0.00001 0.00001 1.91029 A5 2.27457 0.00000 -0.00000 0.00001 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00001 0.00000 1.95685 A7 1.79362 -0.00000 0.00000 -0.00001 -0.00000 1.79361 A8 1.79180 0.00000 -0.00000 0.00001 0.00001 1.79181 A9 1.87347 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90487 -0.00000 0.00001 -0.00002 -0.00001 1.90486 A11 1.93154 0.00000 -0.00000 0.00001 0.00001 1.93155 A12 1.91906 0.00000 -0.00001 0.00002 0.00001 1.91908 A13 1.90848 0.00000 -0.00000 0.00001 0.00001 1.90848 A14 1.92573 -0.00000 0.00001 -0.00002 -0.00001 1.92572 A15 1.94260 -0.00000 0.00001 -0.00001 -0.00001 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85445 0.00000 -0.00001 0.00002 0.00001 1.85447 A18 1.92015 0.00000 -0.00000 0.00002 0.00002 1.92016 A19 1.89873 -0.00000 0.00000 -0.00001 -0.00001 1.89873 A20 1.87152 -0.00000 0.00001 -0.00002 -0.00001 1.87151 A21 1.94720 0.00000 0.00001 -0.00001 0.00000 1.94720 A22 1.89192 -0.00000 0.00000 -0.00001 -0.00001 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89614 0.00000 -0.00000 0.00001 0.00001 1.89615 A25 1.94531 -0.00000 0.00000 -0.00000 -0.00000 1.94531 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14813 -0.00000 0.00000 -0.00002 -0.00001 2.14812 A28 2.10605 0.00000 -0.00000 0.00001 0.00001 2.10606 A29 2.02900 0.00000 -0.00000 0.00001 0.00001 2.02900 A30 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91966 0.00000 -0.00000 0.00001 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89616 0.00000 -0.00000 0.00000 0.00000 1.89616 A35 1.89054 -0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 -0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00001 -0.00001 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05665 -0.00000 0.00000 -0.00001 -0.00000 2.05665 A44 2.09192 0.00000 -0.00000 0.00001 0.00001 2.09193 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 0.00000 2.07770 A47 2.20556 -0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00001 -0.00001 2.11039 A50 2.12408 0.00000 -0.00000 0.00001 0.00001 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12110 A53 2.09561 -0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 0.00000 -0.00001 -0.00001 1.92709 A55 2.14405 0.00000 -0.00001 0.00002 0.00001 2.14406 A56 2.21202 -0.00000 0.00000 -0.00001 -0.00001 2.21202 A57 1.92313 -0.00000 0.00000 -0.00001 -0.00001 1.92313 A58 2.10531 0.00000 -0.00001 0.00001 0.00001 2.10531 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 -0.00000 0.00001 0.00000 2.12925 A63 2.12546 -0.00000 -0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 0.00000 -0.00000 -0.00000 -0.00000 2.07162 A66 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15828 0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10214 -0.00000 0.00000 -0.00000 0.00000 2.10214 A71 2.07102 0.00000 -0.00000 0.00000 -0.00000 2.07102 A72 2.11089 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 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-3.14030 -0.00000 0.00001 -0.00001 -0.00000 -3.14031 D26 0.00683 0.00000 -0.00004 0.00006 0.00002 0.00684 D27 3.14126 0.00000 -0.00001 0.00001 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00004 -0.00005 -0.00001 -0.00810 D29 3.13823 -0.00000 0.00001 -0.00001 -0.00001 3.13823 D30 -0.92419 -0.00000 0.00004 -0.00007 -0.00003 -0.92422 D31 1.24686 0.00000 0.00003 -0.00005 -0.00002 1.24684 D32 -2.98856 -0.00000 0.00003 -0.00006 -0.00003 -2.98859 D33 -2.99430 -0.00000 0.00003 -0.00006 -0.00003 -2.99433 D34 -0.82325 0.00000 0.00003 -0.00004 -0.00002 -0.82327 D35 1.22452 -0.00000 0.00003 -0.00005 -0.00003 1.22449 D36 1.17201 -0.00000 0.00003 -0.00006 -0.00003 1.17199 D37 -2.94013 0.00000 0.00003 -0.00004 -0.00001 -2.94014 D38 -0.89236 0.00000 0.00003 -0.00005 -0.00002 -0.89238 D39 1.15755 0.00000 0.00000 -0.00000 0.00000 1.15755 D40 -0.92708 0.00000 0.00000 0.00000 0.00000 -0.92707 D41 -3.02711 -0.00000 0.00001 -0.00001 -0.00000 -3.02711 D42 -3.07495 -0.00000 0.00000 -0.00000 0.00000 -3.07494 D43 1.12361 -0.00000 0.00000 0.00000 0.00000 1.12361 D44 -0.97642 -0.00000 0.00001 -0.00001 -0.00000 -0.97642 D45 -0.96844 0.00000 -0.00000 0.00001 0.00001 -0.96843 D46 -3.05307 0.00000 -0.00001 0.00002 0.00001 -3.05306 D47 1.13009 0.00000 -0.00000 0.00001 0.00001 1.13009 D48 -3.09926 0.00000 0.00000 -0.00002 -0.00001 -3.09927 D49 0.04735 0.00000 0.00001 -0.00004 -0.00003 0.04732 D50 1.12371 0.00000 0.00001 -0.00002 -0.00002 1.12369 D51 -2.01287 0.00000 0.00001 -0.00005 -0.00004 -2.01290 D52 -0.98912 -0.00000 0.00002 -0.00005 -0.00003 -0.98915 D53 2.15749 -0.00000 0.00002 -0.00007 -0.00005 2.15744 D54 1.12782 -0.00000 -0.00000 0.00001 0.00001 1.12782 D55 -0.97543 0.00000 -0.00001 0.00002 0.00001 -0.97542 D56 -3.06330 -0.00000 -0.00000 0.00001 0.00001 -3.06329 D57 -1.07249 -0.00000 -0.00000 0.00001 0.00001 -1.07249 D58 3.10745 0.00000 -0.00000 0.00001 0.00001 3.10746 D59 1.01958 -0.00000 -0.00000 0.00001 0.00001 1.01958 D60 -3.11784 0.00000 -0.00001 0.00002 0.00002 -3.11782 D61 1.06210 0.00000 -0.00001 0.00003 0.00002 1.06212 D62 -1.02577 0.00000 -0.00001 0.00003 0.00002 -1.02576 D63 1.92781 0.00000 -0.00002 -0.00013 -0.00015 1.92766 D64 -1.24512 0.00000 -0.00001 -0.00012 -0.00013 -1.24525 D65 -2.17212 -0.00000 -0.00002 -0.00013 -0.00015 -2.17227 D66 0.93813 -0.00000 -0.00001 -0.00012 -0.00013 0.93800 D67 -0.10990 -0.00000 -0.00001 -0.00014 -0.00016 -0.11006 D68 3.00035 -0.00000 -0.00000 -0.00013 -0.00014 3.00021 D69 -0.00119 0.00000 0.00000 -0.00001 -0.00001 -0.00119 D70 3.14145 -0.00000 0.00000 -0.00002 -0.00001 3.14144 D71 3.13559 0.00000 -0.00000 0.00002 0.00001 3.13561 D72 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D73 3.14116 0.00000 -0.00000 0.00002 0.00001 3.14118 D74 0.00788 0.00000 -0.00001 0.00002 0.00002 0.00789 D75 0.00426 -0.00000 0.00000 -0.00001 -0.00001 0.00425 D76 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13846 -0.00000 0.00000 -0.00001 -0.00001 -3.13847 D78 0.00315 -0.00000 0.00000 -0.00001 -0.00001 0.00313 D79 0.00211 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00085 0.00000 -0.00000 0.00001 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00001 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 D86 3.13894 -0.00000 -0.00004 -0.00001 -0.00005 3.13890 D87 -3.14071 -0.00000 0.00001 0.00001 0.00002 -3.14069 D88 -0.00177 0.00000 -0.00001 0.00001 -0.00001 -0.00178 D89 -3.11823 0.00000 -0.00025 -0.00003 -0.00028 -3.11851 D90 0.02371 0.00000 -0.00026 -0.00002 -0.00028 0.02343 D91 0.02245 -0.00000 -0.00028 -0.00004 -0.00032 0.02213 D92 -3.11880 -0.00000 -0.00028 -0.00004 -0.00032 -3.11911 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 -0.00000 0.00001 0.00000 0.00014 D96 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D97 3.14086 -0.00000 0.00000 -0.00001 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14087 0.00000 -0.00002 0.00001 -0.00001 -3.14088 D102 0.00231 0.00000 -0.00004 0.00001 -0.00003 0.00228 D103 0.00038 0.00000 -0.00001 -0.00000 -0.00001 0.00037 D104 -3.13963 0.00000 -0.00004 0.00000 -0.00003 -3.13966 D105 3.14113 -0.00000 0.00002 -0.00001 0.00001 3.14114 D106 0.00055 -0.00000 0.00001 -0.00001 0.00001 0.00056 D107 -0.00013 -0.00000 0.00001 0.00000 0.00001 -0.00012 D108 -3.14070 -0.00000 0.00001 -0.00000 0.00001 -3.14070 D109 -0.00038 -0.00000 0.00001 0.00000 0.00001 -0.00037 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13966 -0.00000 0.00003 -0.00000 0.00003 3.13969 D112 -0.00115 -0.00000 0.00002 -0.00000 0.00002 -0.00113 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D114 -3.14133 0.00000 -0.00001 0.00000 -0.00001 -3.14134 D115 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 0.00001 0.00000 0.00001 3.14094 D120 -0.00058 -0.00000 0.00001 -0.00000 0.00001 -0.00057 D121 0.00013 0.00000 -0.00001 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001706 0.000006 NO RMS Displacement 0.000258 0.000004 NO Predicted change in Energy=-5.063444D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751511 -1.714507 2.562654 2 9 0 -3.569179 -1.142840 1.731861 3 9 0 -7.010326 -1.112144 -1.438260 4 8 0 -0.873555 0.290378 -1.258437 5 7 0 -2.130771 2.040695 0.730855 6 7 0 1.550295 -1.017700 0.229826 7 7 0 -1.823456 2.743173 -0.382013 8 7 0 -3.484908 3.761485 0.751311 9 7 0 8.661042 0.929484 -1.670710 10 6 0 -1.561303 -0.209775 -0.138788 11 6 0 -0.886701 -1.562233 0.256129 12 6 0 -1.438172 0.801581 1.025688 13 6 0 -3.038203 -0.457567 -0.476246 14 6 0 -0.805301 -2.513623 -0.940814 15 6 0 0.478438 -1.383319 0.866163 16 6 0 -3.968971 -0.907512 0.461819 17 6 0 -3.519354 -0.242387 -1.770091 18 6 0 2.652184 -0.968542 1.055198 19 6 0 -5.304158 -1.134907 0.170723 20 6 0 -4.850990 -0.456512 -2.113608 21 6 0 -3.122237 2.659561 1.390422 22 6 0 2.404228 -1.316048 2.360977 23 6 0 -5.722402 -0.899748 -1.130769 24 6 0 3.948900 -0.565545 0.491412 25 6 0 -2.665817 3.762723 -0.326267 26 6 0 5.113751 -0.522097 1.273613 27 6 0 4.033983 -0.212719 -0.864055 28 6 0 6.325718 -0.138878 0.723721 29 6 0 5.241004 0.172127 -1.425844 30 6 0 6.396871 0.211485 -0.633241 31 6 0 7.644758 0.607201 -1.205085 32 1 0 -1.527008 -2.012009 1.020896 33 1 0 -0.380187 1.026624 1.182568 34 1 0 -1.859344 0.401222 1.947661 35 1 0 -0.152200 -2.100403 -1.710828 36 1 0 -1.796837 -2.677894 -1.370310 37 1 0 -0.403884 -3.479640 -0.623680 38 1 0 -1.072278 1.245637 -1.315092 39 1 0 -2.815620 0.095862 -2.522161 40 1 0 -5.989058 -1.482755 0.934763 41 1 0 -5.210861 -0.285976 -3.121974 42 1 0 -3.535619 2.282808 2.315651 43 1 0 3.087339 -1.361107 3.197047 44 1 0 -2.680148 4.529081 -1.089231 45 1 0 5.080763 -0.790749 2.324176 46 1 0 3.135608 -0.244698 -1.469890 47 1 0 7.219264 -0.109486 1.338005 48 1 0 5.294786 0.443008 -2.474971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436821 0.000000 3 F 8.753072 4.678900 0.000000 4 O 4.610980 4.273451 6.297569 0.000000 5 N 5.075882 3.633996 6.201251 2.932829 0.000000 6 N 2.562359 5.336739 8.722136 3.130661 4.811970 7 N 5.930635 4.755745 6.548492 2.772478 1.351441 8 N 7.156444 5.002098 6.401175 4.786108 2.189800 9 N 9.352686 12.862750 15.805507 9.564881 11.111505 10 C 3.861492 2.898535 5.674041 1.405975 2.478949 11 C 2.833193 3.090205 6.369641 2.392958 3.841115 12 C 3.672557 2.969957 6.386101 2.407768 1.449836 13 C 5.017644 2.372188 4.139046 2.420113 2.919219 14 C 3.916189 4.081820 6.380747 2.822758 5.029231 15 C 1.749953 4.146139 7.839994 3.023751 4.306989 16 C 5.229503 1.352117 3.591938 3.738425 3.484721 17 C 6.259402 3.616209 3.612959 2.746977 3.659967 18 C 2.538000 6.260480 9.980083 4.400979 5.660156 19 C 6.536697 2.333960 2.345283 4.868694 4.524222 20 C 7.405268 4.111170 2.355564 4.136321 4.661181 21 C 5.959238 3.843773 6.111010 4.205479 1.342024 22 C 1.711991 6.008941 10.154290 5.140488 5.872924 23 C 7.497784 3.590281 1.341049 4.994399 5.001166 24 C 3.979127 7.641564 11.141232 5.201023 6.619080 25 C 7.072768 5.395971 6.623867 4.017253 2.090254 26 C 4.702404 8.717143 12.437671 6.551276 7.703609 27 C 4.977180 8.087767 11.095740 4.948997 6.754687 28 C 6.077504 9.996663 13.545165 7.479487 8.732857 29 C 6.294684 9.450903 12.318466 6.117993 7.904806 30 C 6.767072 10.331992 13.496406 7.297683 8.827652 31 C 8.191644 11.723510 14.757439 8.524369 10.067956 32 H 2.767160 2.330534 6.076511 3.305048 4.107683 33 H 3.270959 3.895891 7.443240 2.596916 2.072904 34 H 3.416297 2.313922 6.347232 3.356058 2.059651 35 H 4.385004 4.944166 6.934323 2.537882 5.198582 36 H 4.784391 3.888580 5.443957 3.110564 5.176050 37 H 3.821435 4.585663 7.064960 3.851823 5.940623 38 H 5.208222 4.606872 6.390205 0.977354 2.436888 39 H 6.469715 4.494323 4.497742 2.325178 3.851429 40 H 6.938228 2.570355 2.609900 5.841447 5.229021 41 H 8.360956 5.195099 2.599139 4.755753 5.453866 42 H 5.866773 3.475198 6.139311 4.881646 2.131618 43 H 2.446106 6.819358 11.113546 6.186066 6.699480 44 H 8.005931 6.396845 7.120090 4.610750 3.131548 45 H 4.433127 8.677344 12.667030 7.032627 7.909612 46 H 4.909752 7.484119 10.182998 4.050235 6.148256 47 H 6.775521 10.844974 14.532523 8.508532 9.613276 48 H 7.118559 9.938925 12.446247 6.289013 8.244321 6 7 8 9 10 6 N 0.000000 7 N 5.089274 0.000000 8 N 6.961740 2.254286 0.000000 9 N 7.613560 10.717971 12.704744 0.000000 10 C 3.235840 2.974523 4.501493 10.399089 0.000000 11 C 2.497229 4.452107 5.944565 10.053893 1.562111 12 C 3.588052 2.428960 3.609078 10.453758 1.547258 13 C 4.676174 3.424795 4.416654 11.841579 1.535093 14 C 3.026056 5.383568 7.029975 10.099475 2.553918 15 C 1.299030 4.887187 6.495407 8.873544 2.558843 16 C 5.525238 4.317729 4.702941 12.939840 2.577678 17 C 5.504736 3.703565 4.731769 12.237043 2.548760 18 C 1.377613 5.989470 7.754314 6.865818 4.444638 19 C 6.855710 5.240258 5.255607 14.236552 3.867897 20 C 6.839814 4.733113 5.278772 13.590149 3.844844 21 C 6.058200 2.198943 1.324473 12.296721 3.606673 22 C 2.315171 6.471057 7.940673 7.774615 4.816441 23 C 7.399814 5.388254 5.502335 14.509345 4.332993 24 C 2.454828 6.710483 8.605361 5.395755 5.557523 25 C 6.398225 1.323692 1.353546 11.752978 4.127450 26 C 3.746110 7.843974 9.620749 4.833157 6.829991 27 C 2.830773 6.578697 8.656640 4.833735 5.642096 28 C 4.880669 8.714235 10.557555 3.511188 7.934359 29 C 4.216428 7.589892 9.683234 3.511440 6.933524 30 C 5.073961 8.605018 10.590988 2.591976 7.984640 31 C 6.468520 9.740991 11.732283 1.163403 9.303548 32 H 3.329299 4.966668 6.102399 10.940452 2.143383 33 H 2.968794 2.734498 4.159897 9.481268 2.160949 34 H 4.073074 3.303544 3.919832 11.137782 2.194405 35 H 2.799441 5.293304 7.178495 9.319607 2.833965 36 H 4.064476 5.510482 6.986878 11.066646 2.768345 37 H 3.257059 6.387252 7.988566 10.134571 3.502393 38 H 3.793067 1.917685 4.052196 9.744944 1.934183 39 H 5.279646 3.545825 4.959874 11.538356 2.710570 40 H 7.586505 6.078208 5.814334 15.074244 4.730539 41 H 7.581768 5.306377 5.862012 14.000471 4.714284 42 H 6.411750 3.228131 2.153187 12.902756 4.016860 43 H 3.359291 7.332850 8.684296 7.746485 5.836372 44 H 7.099531 2.103223 2.150450 11.912926 4.961040 45 H 4.111206 8.214639 9.826874 5.633535 7.107796 46 H 2.449446 5.890939 8.050743 5.652385 4.882011 47 H 5.847233 9.636749 11.397716 3.494360 8.904457 48 H 4.844668 7.767921 9.924929 3.495021 7.272540 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.526979 2.530091 0.000000 14 C 1.531157 3.906179 3.070675 0.000000 15 C 1.505907 2.910778 3.876319 2.488120 0.000000 16 C 3.157745 3.105461 1.395975 3.815203 4.491028 17 C 3.574692 3.638347 1.397083 3.634873 4.922795 18 C 3.676233 4.457041 5.914975 4.280835 2.221023 19 C 4.438900 4.407584 2.451920 4.834882 5.829560 20 C 4.749090 4.804717 2.442775 4.687723 6.175825 21 C 4.909968 2.534008 3.634281 6.129004 5.439171 22 C 3.914231 4.585999 6.197329 4.757844 2.438782 23 C 5.074089 5.089151 2.798008 5.178664 6.532381 24 C 4.942851 5.583460 7.054618 5.333733 3.585149 25 C 5.644430 3.478974 4.239341 6.575082 6.147355 26 C 6.174348 6.688893 8.337897 6.626088 4.732213 27 C 5.223900 5.877449 7.087042 5.358985 4.123815 28 C 7.366381 7.826470 9.445872 7.698151 5.979933 29 C 6.586790 7.142662 8.357244 6.633726 5.509514 30 C 7.549004 8.030452 9.460069 7.706627 6.310265 31 C 8.923417 9.354878 10.760604 9.011819 7.720646 32 H 1.094148 2.814996 2.634661 2.149601 2.107370 33 H 2.795894 1.092972 3.466921 4.150038 2.577823 34 H 2.768116 1.089819 2.828878 4.236816 3.133600 35 H 2.167496 4.190913 3.542897 1.090969 2.748236 36 H 2.172177 4.239835 2.696330 1.092975 3.443053 37 H 2.164169 4.703086 4.011771 1.093114 2.718951 38 H 3.222935 2.410460 2.733026 3.787268 3.751534 39 H 3.766816 3.870741 2.131102 3.653964 4.951721 40 H 5.147903 5.092840 3.427755 5.608191 6.468625 41 H 5.633717 5.711310 3.427792 5.397113 7.034026 42 H 5.103209 2.873556 3.943573 6.408194 5.626203 43 H 4.947974 5.465553 7.199426 5.796795 3.498553 44 H 6.490805 4.462022 5.036925 7.289496 6.982600 45 H 6.362596 6.835063 8.594823 6.947964 4.863983 46 H 4.570997 5.314327 6.256883 4.578068 3.716740 47 H 8.305877 8.710843 10.422491 8.681391 6.876337 48 H 7.049162 7.597099 8.616534 6.950279 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371912 0.000000 18 C 6.647970 6.826232 0.000000 19 C 1.385342 2.783680 8.007082 0.000000 20 C 2.759381 1.391800 8.160951 2.425644 0.000000 21 C 3.781967 4.309042 6.827843 4.543835 4.997672 22 C 6.662684 7.301184 1.373791 8.015563 8.567315 23 C 2.368738 2.386268 8.655454 1.387122 1.386286 24 C 7.925307 7.809843 1.470283 9.276104 9.178021 25 C 4.912269 4.342126 7.250824 5.585214 5.076565 26 C 9.127069 9.158214 2.511241 10.494033 10.524905 27 C 8.141741 7.607541 2.482774 9.440449 8.975720 28 C 10.326665 10.156538 3.780618 11.685542 11.535602 29 C 9.463220 8.776913 3.762803 10.745130 10.134917 30 C 10.483414 9.991494 4.273870 11.805643 11.364509 31 C 11.830115 11.210639 5.702424 13.137816 12.573806 32 H 2.737821 3.858836 4.307626 3.969757 4.826338 33 H 4.140016 4.492544 3.632104 5.471886 5.749134 34 H 2.893274 4.122080 4.798606 4.169406 5.116596 35 H 4.550947 3.846227 4.098364 5.569119 4.994320 36 H 3.348002 3.009749 5.347781 4.130000 3.849010 37 H 4.528134 4.636833 4.296953 5.490131 5.579958 38 H 4.022971 2.899901 4.938874 5.077741 4.220617 39 H 3.352778 1.084096 6.620222 3.867718 2.148200 40 H 2.152983 3.867064 8.657366 1.083441 3.411882 41 H 3.843458 2.165798 8.929845 3.401652 1.084155 42 H 3.715189 4.803141 7.102740 4.405590 5.371444 43 H 7.581473 8.341006 2.220582 8.923398 9.593665 44 H 5.798566 4.892315 7.953376 6.368177 5.533357 45 H 9.240112 9.540740 2.745889 10.611427 10.883260 46 H 7.392284 6.661730 2.670903 8.643711 8.015296 47 H 11.250829 11.180155 4.655768 12.619435 12.558865 48 H 9.811515 8.868805 4.630109 11.037533 10.191981 21 22 23 24 25 21 C 0.000000 22 C 6.876718 0.000000 23 C 5.077986 8.854813 0.000000 24 C 7.823714 2.538609 9.812097 0.000000 25 C 2.091007 7.662934 5.632812 7.947136 0.000000 26 C 8.829954 3.025596 11.106119 1.403782 9.024465 27 C 8.033936 3.778130 9.784181 1.403216 7.809012 28 C 9.876213 4.409583 12.213732 2.425959 9.857619 29 C 9.168559 4.960038 11.019631 2.426842 8.753243 30 C 10.035023 5.219185 12.180277 2.803780 9.738472 31 C 11.263970 6.624110 13.452040 4.232352 10.818391 32 H 4.950239 4.211270 4.844391 5.688425 6.038151 33 H 3.198207 3.824882 6.132023 4.664085 3.871295 34 H 2.646792 4.614964 5.108079 6.065558 4.137734 35 H 6.410626 4.871358 5.727582 4.901497 6.527750 36 H 6.153597 5.781528 4.316162 6.398556 6.582302 37 H 7.009696 4.634091 5.932926 5.355568 7.593195 38 H 3.677135 5.671138 5.124482 5.635252 3.138927 39 H 4.687737 7.285969 3.372921 7.434905 4.276711 40 H 5.058169 8.515229 2.162736 9.990037 6.336338 41 H 5.779296 9.439988 2.145527 9.850682 5.539422 42 H 1.081146 6.945186 5.175760 8.213342 3.150625 43 H 7.615018 1.080595 9.826209 2.948841 8.471492 44 H 3.136754 8.480586 6.223281 8.508697 1.081491 45 H 8.947945 2.727844 11.342702 2.165837 9.368481 46 H 7.468382 4.044533 8.888669 2.147346 7.143096 47 H 10.705934 5.068218 13.198716 3.408811 10.746099 48 H 9.523689 5.902202 11.179817 3.409988 8.888680 26 27 28 29 30 26 C 0.000000 27 C 2.414796 0.000000 28 C 1.384956 2.789002 0.000000 29 C 2.790199 1.385862 2.427747 0.000000 30 C 2.412599 2.411734 1.403269 1.402068 0.000000 31 C 3.718233 3.718369 2.452915 2.452765 1.428572 32 H 6.810534 6.141262 8.078504 7.520836 8.394519 33 H 5.708780 5.020909 6.821883 6.255538 7.063294 34 H 7.066180 6.558503 8.293670 7.864347 8.652290 35 H 6.255253 4.669530 7.192916 5.859374 7.028254 36 H 7.706751 6.350735 8.763987 7.593215 8.719439 37 H 6.541489 5.515906 7.633068 6.770793 7.737878 38 H 6.934928 5.329553 7.797691 6.404859 7.571167 39 H 8.812758 7.054190 9.703345 8.131231 9.404859 40 H 11.149442 10.262070 12.389683 11.594197 12.599219 41 H 11.223839 9.516864 12.161565 10.598500 11.881948 42 H 9.152319 8.581204 10.278364 9.771534 10.566016 43 H 2.917170 4.325214 4.254207 5.325429 5.300674 44 H 9.583438 8.222829 10.304477 9.046601 10.061900 45 H 1.084870 3.405096 2.129860 3.874978 3.388647 46 H 3.393643 1.084038 3.872975 2.146713 3.397634 47 H 2.146528 3.873725 1.084728 3.410525 2.159900 48 H 3.875059 2.148174 3.410724 1.084867 2.158740 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383110 3.251865 0.000000 34 H 10.015497 2.606342 1.778876 0.000000 35 H 8.269187 3.059449 4.266382 4.749422 0.000000 36 H 9.998143 2.496814 4.716729 4.527007 1.776028 37 H 9.045493 2.473859 4.854844 4.877627 1.774128 38 H 8.741076 4.034338 2.601011 3.460934 3.492726 39 H 10.555362 4.319363 4.530195 4.581159 3.546216 40 H 13.958073 4.494154 6.149620 4.650793 6.438132 41 H 13.028398 5.806319 6.602076 6.116053 5.556395 42 H 11.840780 4.914912 3.580312 2.546701 6.846357 43 H 6.634988 5.143102 4.667239 5.397818 5.926923 44 H 11.045282 6.969091 4.766350 5.189957 7.122286 45 H 4.580831 6.844899 5.867544 7.051782 6.736494 46 H 4.596552 5.573813 4.583951 6.086576 3.783038 47 H 2.676190 8.956418 7.685477 9.113376 8.221778 48 H 2.676180 8.048917 6.776689 8.410885 6.059911 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990255 4.822142 0.000000 39 H 3.171499 4.712209 2.412103 0.000000 40 H 4.931170 6.132737 6.056460 4.951067 0.000000 41 H 4.521632 6.288719 4.768494 2.498551 4.300580 42 H 6.420144 7.187019 4.508444 5.357757 4.701668 43 H 6.815413 5.592386 6.667603 8.347276 9.354876 44 H 7.266343 8.338929 3.662958 4.661016 7.154552 45 H 8.031931 6.782429 7.433104 9.307304 11.178116 46 H 5.500852 4.869182 4.466695 6.053129 9.517073 47 H 9.758164 8.562625 8.810503 10.753695 13.285641 48 H 7.826329 7.161654 6.521429 8.117969 11.944036 41 42 43 44 45 41 H 0.000000 42 H 6.242824 0.000000 43 H 10.485516 7.610424 0.000000 44 H 5.807007 4.167828 9.291415 0.000000 45 H 11.654735 9.148161 2.249655 10.009179 0.000000 46 H 8.508503 8.076130 4.798854 7.533716 4.298457 47 H 13.207217 11.061030 4.700574 11.198488 2.451498 48 H 10.550766 10.213275 6.348184 9.067295 4.959815 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478947 4.306699 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741307 0.0622974 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3000342945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000000 -0.000011 -0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3134 645. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 -0.000004555 -0.000001827 2 9 0.000000012 -0.000002466 -0.000000567 3 9 0.000000776 0.000001446 0.000000090 4 8 -0.000000242 -0.000000459 0.000000278 5 7 -0.000000250 -0.000003530 0.000002527 6 7 0.000000163 -0.000000412 -0.000001812 7 7 0.000000880 0.000000847 0.000004506 8 7 -0.000000599 -0.000001426 0.000005183 9 7 0.000000040 0.000002681 -0.000000408 10 6 0.000000722 0.000001473 -0.000000249 11 6 0.000000066 -0.000001091 -0.000001014 12 6 0.000000161 -0.000000733 0.000001653 13 6 -0.000000370 0.000000284 -0.000000792 14 6 0.000000315 0.000000643 -0.000003561 15 6 0.000000233 0.000000161 -0.000001495 16 6 -0.000001089 -0.000000863 -0.000000371 17 6 -0.000000602 0.000001792 0.000000023 18 6 -0.000000609 -0.000002508 -0.000001883 19 6 0.000001716 -0.000000505 0.000000846 20 6 0.000000042 0.000002366 0.000000670 21 6 0.000000696 0.000000436 0.000003789 22 6 0.000000599 -0.000001258 -0.000001641 23 6 -0.000001594 0.000001283 -0.000001584 24 6 0.000000790 -0.000000321 -0.000000639 25 6 -0.000001449 0.000000537 0.000006002 26 6 0.000000090 -0.000001540 -0.000000854 27 6 -0.000000113 0.000001629 -0.000002263 28 6 0.000000177 -0.000000920 0.000000176 29 6 -0.000000921 0.000001929 -0.000000423 30 6 0.000000039 0.000001333 -0.000001512 31 6 -0.000000532 0.000001423 0.000000472 32 1 0.000000376 -0.000000962 -0.000002404 33 1 0.000000227 -0.000001544 0.000001623 34 1 0.000000383 -0.000002406 0.000000497 35 1 -0.000000011 0.000002238 -0.000002512 36 1 0.000000197 0.000001792 -0.000002622 37 1 -0.000000110 0.000000939 -0.000003993 38 1 -0.000000732 0.000001656 0.000002148 39 1 0.000000062 0.000003003 0.000000938 40 1 -0.000000101 -0.000001504 -0.000000938 41 1 -0.000000710 0.000003546 0.000000416 42 1 0.000000376 -0.000003006 0.000002956 43 1 0.000000885 -0.000003606 -0.000002018 44 1 -0.000000236 0.000001052 0.000006018 45 1 0.000000097 -0.000002738 -0.000001748 46 1 0.000000019 0.000001897 -0.000000305 47 1 0.000000387 -0.000001322 -0.000001103 48 1 -0.000000404 0.000003291 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006018 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001865 RMS 0.000000404 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.26D-10 DEPred=-5.06D-10 R= 8.42D-01 Trust test= 8.42D-01 RLast= 7.22D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00175 0.00259 0.00335 0.00503 Eigenvalues --- 0.00561 0.00981 0.01311 0.01379 0.01486 Eigenvalues --- 0.01787 0.01791 0.01857 0.02046 0.02061 Eigenvalues --- 0.02125 0.02131 0.02155 0.02165 0.02171 Eigenvalues --- 0.02173 0.02185 0.02202 0.02207 0.02228 Eigenvalues --- 0.02235 0.02260 0.02264 0.02279 0.02319 Eigenvalues --- 0.02452 0.02499 0.02506 0.02921 0.03854 Eigenvalues --- 0.04591 0.04842 0.04932 0.05165 0.05533 Eigenvalues --- 0.05595 0.05684 0.05794 0.05883 0.06208 Eigenvalues --- 0.06675 0.08040 0.08913 0.09304 0.12363 Eigenvalues --- 0.14760 0.15063 0.15624 0.15956 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16018 Eigenvalues --- 0.16062 0.16090 0.16270 0.16374 0.16897 Eigenvalues --- 0.17847 0.18570 0.19528 0.21868 0.22042 Eigenvalues --- 0.22559 0.22737 0.23229 0.23589 0.24051 Eigenvalues --- 0.24254 0.24484 0.24787 0.24941 0.25007 Eigenvalues --- 0.25024 0.25696 0.25854 0.26255 0.26537 Eigenvalues --- 0.27508 0.27996 0.29137 0.29514 0.31025 Eigenvalues --- 0.31900 0.32532 0.33901 0.34442 0.34469 Eigenvalues --- 0.34499 0.34591 0.34662 0.34831 0.35097 Eigenvalues --- 0.35399 0.35404 0.35426 0.35486 0.35499 Eigenvalues --- 0.35575 0.35652 0.35902 0.35942 0.36254 Eigenvalues --- 0.36715 0.41129 0.41540 0.42016 0.42196 Eigenvalues --- 0.42672 0.43014 0.44475 0.45534 0.46335 Eigenvalues --- 0.46451 0.46799 0.47231 0.47520 0.47591 Eigenvalues --- 0.47881 0.48259 0.49039 0.50158 0.51761 Eigenvalues --- 0.52735 0.53734 0.55315 0.56406 0.61194 Eigenvalues --- 0.64190 0.64978 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.43606500D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.41880 1.41880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033695 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00001 -0.00001 -0.00000 3.30693 R2 3.23519 0.00000 -0.00001 0.00001 0.00001 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00001 0.00001 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00001 0.00001 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00001 0.00000 1.84693 R7 2.55385 -0.00000 -0.00001 0.00001 0.00000 2.55386 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00001 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00001 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00001 -0.00000 2.50289 R14 2.55783 -0.00000 0.00001 -0.00001 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00001 0.00001 0.00000 2.95197 R17 2.92389 0.00000 0.00001 -0.00001 0.00000 2.92389 R18 2.90091 0.00000 -0.00001 0.00001 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00001 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00001 0.00001 0.00000 2.63801 R25 2.64010 -0.00000 0.00001 -0.00001 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00001 -0.00001 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00001 -0.00001 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00001 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 0.00000 2.04853 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00001 0.00001 0.00000 1.56319 A2 1.86962 -0.00000 -0.00001 0.00001 -0.00000 1.86962 A3 2.09795 0.00000 0.00001 -0.00002 -0.00000 2.09795 A4 1.91029 -0.00000 -0.00001 0.00001 -0.00000 1.91029 A5 2.27457 0.00000 -0.00001 0.00001 0.00000 2.27457 A6 1.95685 -0.00000 -0.00001 0.00001 -0.00000 1.95684 A7 1.79361 0.00000 0.00001 -0.00001 0.00000 1.79361 A8 1.79181 -0.00000 -0.00001 0.00001 0.00000 1.79181 A9 1.87347 -0.00000 0.00001 -0.00001 -0.00000 1.87346 A10 1.90486 0.00000 0.00001 -0.00001 0.00000 1.90486 A11 1.93155 -0.00000 -0.00001 0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00002 0.00003 0.00000 1.91908 A13 1.90848 0.00000 -0.00001 0.00001 0.00000 1.90848 A14 1.92572 0.00000 0.00002 -0.00002 0.00000 1.92572 A15 1.94259 0.00000 0.00001 -0.00002 -0.00001 1.94259 A16 1.97255 -0.00000 0.00000 -0.00001 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00002 0.00002 0.00001 1.85447 A18 1.92016 -0.00000 -0.00002 0.00002 0.00000 1.92016 A19 1.89873 0.00000 0.00001 -0.00001 0.00000 1.89873 A20 1.87151 0.00000 0.00002 -0.00002 0.00000 1.87151 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89192 -0.00000 0.00001 -0.00001 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00001 0.00001 0.00000 1.89615 A25 1.94531 -0.00000 0.00000 -0.00001 -0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00002 -0.00002 -0.00000 2.14812 A28 2.10606 -0.00000 -0.00001 0.00001 -0.00000 2.10605 A29 2.02900 0.00000 -0.00001 0.00001 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00001 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00001 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00001 0.00001 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89616 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00001 0.00001 2.10796 A38 2.19320 -0.00000 -0.00000 -0.00000 -0.00001 2.19320 A39 2.08305 0.00000 -0.00000 0.00001 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15834 -0.00000 0.00001 -0.00001 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05665 -0.00000 0.00001 -0.00001 -0.00001 2.05664 A44 2.09193 0.00000 -0.00001 0.00002 0.00001 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 -0.00000 0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00001 -0.00001 -0.00000 2.11039 A50 2.12408 -0.00000 -0.00001 0.00001 0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12110 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00001 -0.00001 -0.00000 1.92709 A55 2.14406 -0.00000 -0.00002 0.00002 0.00000 2.14406 A56 2.21202 -0.00000 0.00001 -0.00001 -0.00000 2.21202 A57 1.92313 0.00000 0.00001 -0.00001 -0.00000 1.92312 A58 2.10531 0.00000 -0.00001 0.00002 0.00001 2.10532 A59 2.25474 -0.00000 0.00000 -0.00001 -0.00001 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 -0.00000 0.00000 2.08492 A62 2.12925 -0.00000 -0.00001 0.00001 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00001 -0.00000 2.12545 A64 2.08610 0.00000 -0.00001 0.00001 -0.00000 2.08610 A65 2.07162 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00001 -0.00001 2.10213 A71 2.07102 0.00000 0.00000 0.00001 0.00001 2.07103 A72 2.11088 -0.00000 0.00000 -0.00001 -0.00000 2.11088 A73 2.07394 -0.00000 -0.00001 0.00001 0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 -0.00000 0.00000 2.09845 A77 2.09334 0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 -0.00000 -0.00001 0.00001 0.00000 2.09053 A79 2.09964 0.00000 0.00001 -0.00001 0.00000 2.09964 A80 2.09302 0.00000 -0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 0.00000 0.00001 -0.00001 0.00000 2.09191 A82 2.09501 -0.00000 -0.00001 0.00001 0.00000 2.09501 A83 2.09627 0.00000 -0.00000 -0.00000 -0.00000 2.09626 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14156 -0.00000 -0.00001 0.00000 -0.00000 3.14156 D1 0.00708 0.00000 0.00002 -0.00001 0.00001 0.00709 D2 3.12091 0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00372 -0.00000 -0.00003 0.00001 -0.00002 -0.00374 D4 3.14029 -0.00000 -0.00006 -0.00001 -0.00007 3.14022 D5 -2.80459 0.00000 -0.00004 0.00005 0.00001 -2.80458 D6 -0.72533 -0.00000 -0.00005 0.00006 0.00001 -0.72531 D7 1.39713 0.00000 -0.00003 0.00004 0.00001 1.39714 D8 3.11389 -0.00000 -0.00001 0.00001 -0.00000 3.11389 D9 -0.00123 -0.00000 -0.00002 0.00001 -0.00001 -0.00124 D10 -0.98134 -0.00000 -0.00002 0.00000 -0.00001 -0.98135 D11 1.10579 -0.00000 -0.00003 0.00002 -0.00001 1.10578 D12 -3.11957 -0.00000 -0.00002 0.00001 -0.00001 -3.11958 D13 2.12752 -0.00000 -0.00001 0.00000 -0.00001 2.12751 D14 -2.06854 0.00000 -0.00002 0.00002 -0.00000 -2.06854 D15 -0.01071 0.00000 -0.00002 0.00001 -0.00001 -0.01072 D16 -0.00376 0.00000 0.00002 -0.00002 0.00000 -0.00376 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11535 0.00000 0.00002 -0.00002 -0.00000 -3.11535 D19 0.03310 -0.00000 -0.00000 0.00000 -0.00000 0.03310 D20 -0.00830 -0.00000 -0.00001 0.00001 0.00000 -0.00830 D21 -3.12055 -0.00000 0.00001 0.00000 0.00002 -3.12053 D22 0.00543 -0.00000 -0.00001 -0.00000 -0.00002 0.00542 D23 -3.13700 -0.00000 0.00004 -0.00001 0.00002 -3.13697 D24 0.00592 0.00000 0.00000 0.00001 0.00001 0.00593 D25 -3.14031 0.00000 0.00000 -0.00000 0.00000 -3.14030 D26 0.00684 -0.00000 -0.00002 0.00002 0.00000 0.00685 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00001 -0.00002 -0.00001 -0.00811 D29 3.13823 0.00000 0.00001 -0.00001 0.00000 3.13823 D30 -0.92422 0.00000 0.00005 -0.00003 0.00001 -0.92421 D31 1.24684 0.00000 0.00003 -0.00002 0.00001 1.24684 D32 -2.98859 0.00000 0.00004 -0.00003 0.00001 -2.98858 D33 -2.99433 0.00000 0.00004 -0.00003 0.00001 -2.99431 D34 -0.82327 -0.00000 0.00002 -0.00002 0.00001 -0.82326 D35 1.22449 -0.00000 0.00004 -0.00003 0.00001 1.22450 D36 1.17199 -0.00000 0.00004 -0.00003 0.00001 1.17200 D37 -2.94014 -0.00000 0.00002 -0.00002 0.00000 -2.94014 D38 -0.89238 -0.00000 0.00003 -0.00003 0.00000 -0.89238 D39 1.15755 0.00000 -0.00000 -0.00000 -0.00001 1.15755 D40 -0.92707 -0.00000 -0.00001 -0.00000 -0.00001 -0.92708 D41 -3.02711 0.00000 0.00000 -0.00001 -0.00001 -3.02712 D42 -3.07494 -0.00000 -0.00000 -0.00001 -0.00001 -3.07495 D43 1.12361 -0.00000 -0.00000 -0.00001 -0.00001 1.12360 D44 -0.97642 -0.00000 0.00000 -0.00001 -0.00001 -0.97643 D45 -0.96843 0.00000 -0.00001 0.00001 -0.00000 -0.96843 D46 -3.05306 -0.00000 -0.00002 0.00001 -0.00001 -3.05306 D47 1.13009 0.00000 -0.00001 0.00000 -0.00000 1.13009 D48 -3.09927 -0.00000 0.00002 -0.00002 -0.00000 -3.09928 D49 0.04732 -0.00000 0.00005 -0.00005 -0.00001 0.04731 D50 1.12369 0.00000 0.00002 -0.00002 0.00000 1.12370 D51 -2.01290 0.00000 0.00005 -0.00005 0.00000 -2.01290 D52 -0.98915 0.00000 0.00004 -0.00005 -0.00000 -0.98916 D53 2.15744 0.00000 0.00007 -0.00008 -0.00001 2.15743 D54 1.12782 -0.00000 -0.00001 0.00001 0.00000 1.12783 D55 -0.97542 -0.00000 -0.00002 0.00002 0.00000 -0.97542 D56 -3.06329 -0.00000 -0.00001 0.00002 0.00000 -3.06329 D57 -1.07249 0.00000 -0.00001 0.00002 0.00001 -1.07248 D58 3.10746 0.00000 -0.00001 0.00002 0.00001 3.10747 D59 1.01958 0.00000 -0.00001 0.00002 0.00001 1.01959 D60 -3.11782 -0.00000 -0.00002 0.00003 0.00001 -3.11782 D61 1.06212 -0.00000 -0.00003 0.00003 0.00001 1.06213 D62 -1.02576 0.00000 -0.00003 0.00003 0.00001 -1.02575 D63 1.92766 0.00000 0.00021 -0.00023 -0.00001 1.92765 D64 -1.24525 -0.00000 0.00019 -0.00022 -0.00003 -1.24528 D65 -2.17227 0.00000 0.00022 -0.00024 -0.00002 -2.17229 D66 0.93800 -0.00000 0.00019 -0.00023 -0.00004 0.93796 D67 -0.11006 0.00000 0.00022 -0.00024 -0.00002 -0.11008 D68 3.00021 -0.00000 0.00020 -0.00023 -0.00004 3.00018 D69 -0.00119 -0.00000 0.00001 -0.00001 0.00000 -0.00119 D70 3.14144 0.00000 0.00002 -0.00002 0.00000 3.14144 D71 3.13561 -0.00000 -0.00002 0.00002 0.00000 3.13561 D72 -0.00495 0.00000 -0.00001 0.00001 0.00000 -0.00495 D73 3.14118 -0.00000 -0.00002 0.00002 -0.00000 3.14118 D74 0.00789 -0.00000 -0.00002 0.00002 0.00000 0.00790 D75 0.00425 0.00000 0.00001 -0.00001 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00001 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00001 -0.00002 -0.00000 -3.13847 D78 0.00313 0.00000 0.00002 -0.00002 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00001 0.00001 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00001 -0.00000 -0.00789 D85 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00001 D86 3.13890 0.00000 0.00006 0.00001 0.00008 3.13898 D87 -3.14069 0.00000 -0.00002 0.00000 -0.00002 -3.14071 D88 -0.00178 -0.00000 0.00001 0.00003 0.00003 -0.00175 D89 -3.11851 0.00000 0.00040 0.00019 0.00059 -3.11792 D90 0.02343 0.00000 0.00040 0.00020 0.00059 0.02402 D91 0.02213 0.00000 0.00046 0.00018 0.00064 0.02277 D92 -3.11911 0.00000 0.00045 0.00019 0.00064 -3.11847 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00001 0.00001 0.00000 0.00014 D96 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D97 3.14085 0.00000 0.00001 -0.00001 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 -0.00001 0.00001 0.00000 3.13791 D101 -3.14088 -0.00000 0.00002 0.00002 0.00004 -3.14085 D102 0.00228 0.00000 0.00005 0.00004 0.00008 0.00236 D103 0.00037 -0.00000 0.00002 0.00001 0.00003 0.00040 D104 -3.13966 0.00000 0.00005 0.00003 0.00008 -3.13958 D105 3.14114 -0.00000 -0.00002 -0.00002 -0.00003 3.14111 D106 0.00056 0.00000 -0.00001 -0.00002 -0.00002 0.00054 D107 -0.00012 -0.00000 -0.00002 -0.00001 -0.00003 -0.00015 D108 -3.14070 -0.00000 -0.00001 -0.00001 -0.00002 -3.14072 D109 -0.00037 0.00000 -0.00001 -0.00001 -0.00002 -0.00038 D110 -3.14118 0.00000 0.00001 -0.00000 0.00001 -3.14118 D111 3.13969 -0.00000 -0.00004 -0.00002 -0.00006 3.13962 D112 -0.00113 -0.00000 -0.00002 -0.00002 -0.00004 -0.00117 D113 -0.00013 0.00000 0.00001 -0.00000 0.00001 -0.00012 D114 -3.14134 0.00000 0.00001 0.00000 0.00001 -3.14132 D115 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00001 -0.00076 D117 0.00012 -0.00000 -0.00000 -0.00001 -0.00001 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14094 -0.00000 -0.00002 -0.00001 -0.00003 3.14091 D120 -0.00057 -0.00000 -0.00001 -0.00001 -0.00002 -0.00059 D121 0.00013 -0.00000 0.00000 0.00001 0.00001 0.00014 D122 -3.14155 -0.00000 -0.00000 0.00001 0.00000 -3.14154 D123 3.14134 0.00000 0.00000 0.00000 0.00001 3.14134 D124 -0.00034 0.00000 -0.00001 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002270 0.000006 NO RMS Displacement 0.000337 0.000004 NO Predicted change in Energy=-3.759792D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751507 -1.714354 2.562757 2 9 0 -3.569193 -1.142767 1.731911 3 9 0 -7.010318 -1.112240 -1.438235 4 8 0 -0.873551 0.290291 -1.258454 5 7 0 -2.130768 2.040726 0.730733 6 7 0 1.550296 -1.017718 0.229880 7 7 0 -1.823428 2.743147 -0.382165 8 7 0 -3.484892 3.761526 0.751076 9 7 0 8.660993 0.929578 -1.670714 10 6 0 -1.561304 -0.209799 -0.138779 11 6 0 -0.886698 -1.562236 0.256212 12 6 0 -1.438178 0.801625 1.025640 13 6 0 -3.038203 -0.457609 -0.476232 14 6 0 -0.805284 -2.513678 -0.940690 15 6 0 0.478437 -1.383280 0.866244 16 6 0 -3.968975 -0.907506 0.461853 17 6 0 -3.519346 -0.242496 -1.770090 18 6 0 2.652185 -0.968516 1.055247 19 6 0 -5.304160 -1.134917 0.170760 20 6 0 -4.850979 -0.456640 -2.113604 21 6 0 -3.122241 2.659635 1.390252 22 6 0 2.404227 -1.315909 2.361056 23 6 0 -5.722396 -0.899826 -1.130747 24 6 0 3.948899 -0.565546 0.491437 25 6 0 -2.665787 3.762703 -0.326490 26 6 0 5.113885 -0.522733 1.273471 27 6 0 4.033837 -0.212097 -0.863877 28 6 0 6.325840 -0.139487 0.723573 29 6 0 5.240847 0.172776 -1.425670 30 6 0 6.396846 0.211524 -0.633230 31 6 0 7.644722 0.607268 -1.205081 32 1 0 -1.527005 -2.011981 1.020996 33 1 0 -0.380194 1.026673 1.182518 34 1 0 -1.859360 0.401318 1.947631 35 1 0 -0.152176 -2.100487 -1.710713 36 1 0 -1.796815 -2.677969 -1.370188 37 1 0 -0.403868 -3.479681 -0.623511 38 1 0 -1.072267 1.245550 -1.315157 39 1 0 -2.815603 0.095716 -2.522170 40 1 0 -5.989064 -1.482728 0.934814 41 1 0 -5.210847 -0.286157 -3.121980 42 1 0 -3.535642 2.282937 2.315494 43 1 0 3.087333 -1.360847 3.197137 44 1 0 -2.680100 4.529021 -1.089494 45 1 0 5.081012 -0.791950 2.323892 46 1 0 3.135358 -0.243606 -1.469584 47 1 0 7.219496 -0.110594 1.337723 48 1 0 5.294519 0.444154 -2.474675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753080 4.678899 0.000000 4 O 4.610973 4.273456 6.297565 0.000000 5 N 5.075869 3.634013 6.201260 2.932829 0.000000 6 N 2.562358 5.336750 8.722136 3.130665 4.811982 7 N 5.930613 4.755769 6.548521 2.772480 1.351442 8 N 7.156433 5.002123 6.401196 4.786104 2.189799 9 N 9.352680 12.862734 15.805476 9.564840 11.111423 10 C 3.861486 2.898539 5.674041 1.405975 2.478952 11 C 2.833197 3.090214 6.369644 2.392957 3.841122 12 C 3.672547 2.969966 6.386102 2.407769 1.449836 13 C 5.017645 2.372190 4.139044 2.420113 2.919227 14 C 3.916205 4.081836 6.380754 2.822743 5.029231 15 C 1.749953 4.146146 7.839995 3.023748 4.306986 16 C 5.229508 1.352117 3.591938 3.738426 3.484735 17 C 6.259402 3.616211 3.612958 2.746974 3.659968 18 C 2.537999 6.260494 9.980084 4.400980 5.660168 19 C 6.536704 2.333960 2.345283 4.868693 4.524235 20 C 7.405271 4.111172 2.355564 4.136318 4.661184 21 C 5.959234 3.843794 6.111016 4.205477 1.342024 22 C 1.711994 6.008955 10.154297 5.140481 5.872915 23 C 7.497790 3.590282 1.341048 4.994396 5.001175 24 C 3.979126 7.641574 11.141227 5.201019 6.619084 25 C 7.072750 5.395997 6.623895 4.017251 2.090255 26 C 4.702400 8.717250 12.437731 6.551415 7.703953 27 C 4.977177 8.087664 11.095652 4.948791 6.754284 28 C 6.077499 9.996749 13.545212 7.479597 8.733133 29 C 6.294679 9.450808 12.318379 6.117813 7.904431 30 C 6.767067 10.331985 13.496386 7.297656 8.827604 31 C 8.191639 11.723498 14.757413 8.524335 10.067889 32 H 2.767169 2.330550 6.076518 3.305049 4.107702 33 H 3.270938 3.895898 7.443241 2.596921 2.072903 34 H 3.416296 2.313928 6.347229 3.356058 2.059651 35 H 4.385008 4.944178 6.934334 2.537862 5.198571 36 H 4.784408 3.888597 5.443965 3.110542 5.176049 37 H 3.821463 4.585680 7.064965 3.851810 5.940628 38 H 5.208205 4.606878 6.390209 0.977355 2.436883 39 H 6.469707 4.494323 4.497745 2.325168 3.851421 40 H 6.938238 2.570353 2.609900 5.841447 5.229037 41 H 8.360960 5.195101 2.599137 4.755750 5.453867 42 H 5.866781 3.475218 6.139306 4.881646 2.131620 43 H 2.446117 6.819368 11.113552 6.186045 6.699435 44 H 8.005910 6.396873 7.120129 4.610748 3.131549 45 H 4.433114 8.677532 12.667141 7.032871 7.910246 46 H 4.909747 7.483920 10.182841 4.049811 6.147492 47 H 6.775518 10.845117 14.532613 8.508716 9.613743 48 H 7.118556 9.938766 12.446107 6.288716 8.243699 6 7 8 9 10 6 N 0.000000 7 N 5.089275 0.000000 8 N 6.961749 2.254284 0.000000 9 N 7.613556 10.717858 12.704627 0.000000 10 C 3.235845 2.974531 4.501495 10.399055 0.000000 11 C 2.497225 4.452113 5.944573 10.053884 1.562113 12 C 3.588067 2.428959 3.609078 10.453706 1.547258 13 C 4.676178 3.424816 4.416664 11.841548 1.535095 14 C 3.026035 5.383565 7.029976 10.099473 2.553916 15 C 1.299029 4.887177 6.495404 8.873539 2.558841 16 C 5.525243 4.317755 4.702962 12.939816 2.577681 17 C 5.504736 3.703584 4.731771 12.237005 2.548760 18 C 1.377611 5.989467 7.754324 6.865814 4.444641 19 C 6.855713 5.240287 5.255631 14.236526 3.867898 20 C 6.839813 4.733137 5.278779 13.590112 3.844845 21 C 6.058216 2.198943 1.324472 12.296634 3.606675 22 C 2.315172 6.471032 7.940662 7.774606 4.816438 23 C 7.399815 5.388282 5.502353 14.509313 4.332994 24 C 2.454826 6.710468 8.605360 5.395751 5.557523 25 C 6.398229 1.323693 1.353545 11.752850 4.127455 26 C 3.746099 7.844323 9.621161 4.833157 6.830118 27 C 2.830778 6.578226 8.656156 4.833734 5.641929 28 C 4.880661 8.714517 10.557895 3.511190 7.934459 29 C 4.216431 7.589446 9.682762 3.511438 6.933376 30 C 5.073958 8.604943 10.590919 2.591975 7.984619 31 C 6.468518 9.740894 11.732187 1.163403 9.303521 32 H 3.329295 4.966686 6.102423 10.940447 2.143389 33 H 2.968812 2.734491 4.159894 9.481214 2.160950 34 H 4.073093 3.303544 3.919834 11.137743 2.194403 35 H 2.799411 5.293289 7.178482 9.319595 2.833959 36 H 4.064456 5.510481 6.986879 11.066637 2.768339 37 H 3.257037 6.387251 7.988572 10.134590 3.502392 38 H 3.793067 1.917684 4.052187 9.744876 1.934183 39 H 5.279639 3.545832 4.959864 11.538308 2.710564 40 H 7.586509 6.078238 5.814365 15.074222 4.730541 41 H 7.581768 5.306399 5.862015 14.000433 4.714286 42 H 6.411776 3.228132 2.153185 12.902688 4.016864 43 H 3.359291 7.332786 8.684243 7.746464 5.836358 44 H 7.099529 2.103223 2.150450 11.912775 4.961046 45 H 4.111182 8.215287 9.827646 5.633543 7.108024 46 H 2.449459 5.890053 8.049853 5.652385 4.881682 47 H 5.847223 9.637236 11.398307 3.494362 8.904625 48 H 4.844677 7.767183 9.924137 3.495016 7.272301 11 12 13 14 15 11 C 0.000000 12 C 2.546368 0.000000 13 C 2.526984 2.530093 0.000000 14 C 1.531158 3.906180 3.070679 0.000000 15 C 1.505907 2.910778 3.876321 2.488122 0.000000 16 C 3.157751 3.105466 1.395976 3.815214 4.491031 17 C 3.574695 3.638345 1.397083 3.634874 4.922795 18 C 3.676228 4.457056 5.914979 4.280816 2.221021 19 C 4.438905 4.407588 2.451919 4.834893 5.829563 20 C 4.749094 4.804716 2.442774 4.687727 6.175826 21 C 4.909979 2.534010 3.634286 6.129008 5.439174 22 C 3.914234 4.585996 6.197332 4.757850 2.438784 23 C 5.074093 5.089152 2.798006 5.178671 6.532383 24 C 4.942845 5.583469 7.054617 5.333710 3.585147 25 C 5.644437 3.478974 4.239357 6.575079 6.147348 26 C 6.174332 6.689161 8.338000 6.625929 4.732204 27 C 5.223900 5.877147 7.086910 5.359129 4.123816 28 C 7.366366 7.826680 9.445954 7.698019 5.979925 29 C 6.586790 7.142391 8.357122 6.633849 5.509513 30 C 7.548996 8.030422 9.460050 7.706617 6.310261 31 C 8.923410 9.354836 10.760579 9.011815 7.720642 32 H 1.094148 2.815011 2.634669 2.149603 2.107370 33 H 2.795897 1.092973 3.466924 4.150036 2.577818 34 H 2.768125 1.089820 2.828876 4.236824 3.133605 35 H 2.167494 4.190905 3.542900 1.090969 2.748230 36 H 2.172177 4.239834 2.696331 1.092975 3.443054 37 H 2.164170 4.703092 4.011774 1.093114 2.718957 38 H 3.222933 2.410455 2.733030 3.787255 3.751525 39 H 3.766813 3.870731 2.131098 3.653956 4.951714 40 H 5.147909 5.092846 3.427754 5.608204 6.468629 41 H 5.633722 5.711309 3.427792 5.397116 7.034028 42 H 5.103225 2.873563 3.943574 6.408206 5.626215 43 H 4.947982 5.465523 7.199422 5.796818 3.498558 44 H 6.490811 4.462022 5.036944 7.289492 6.982590 45 H 6.362563 6.835553 8.595006 6.947685 4.863961 46 H 4.571005 5.313745 6.256628 4.578386 3.716743 47 H 8.305860 8.711192 10.422631 8.681191 6.876329 48 H 7.049169 7.596658 8.616334 6.950502 6.139699 16 17 18 19 20 16 C 0.000000 17 C 2.371914 0.000000 18 C 6.647978 6.826231 0.000000 19 C 1.385341 2.783680 8.007087 0.000000 20 C 2.759382 1.391800 8.160950 2.425644 0.000000 21 C 3.781981 4.309039 6.827862 4.543849 4.997670 22 C 6.662692 7.301184 1.373790 8.015571 8.567317 23 C 2.368739 2.386268 8.655455 1.387123 1.386286 24 C 7.925310 7.809837 1.470283 9.276105 9.178015 25 C 4.912294 4.342137 7.250825 5.585244 5.076583 26 C 9.127164 9.158301 2.511237 10.494113 10.524978 27 C 8.141631 7.607412 2.482774 9.440353 8.975610 28 C 10.326741 10.156607 3.780614 11.685606 11.535660 29 C 9.463117 8.776791 3.762801 10.745038 10.134810 30 C 10.483401 9.991469 4.273867 11.805628 11.364485 31 C 11.830096 11.210608 5.702421 13.137796 12.573776 32 H 2.737832 3.858842 4.307624 3.969766 4.826345 33 H 4.140019 4.492545 3.632121 5.471889 5.749135 34 H 2.893274 4.122074 4.798629 4.169405 5.116591 35 H 4.550956 3.846230 4.098334 5.569130 4.994327 36 H 3.348014 3.009745 5.347763 4.130012 3.849011 37 H 4.528144 4.636832 4.296934 5.490141 5.579959 38 H 4.022976 2.899904 4.938871 5.077745 4.220620 39 H 3.352777 1.084096 6.620212 3.867718 2.148204 40 H 2.152982 3.867065 8.657373 1.083441 3.411883 41 H 3.843460 2.165800 8.929844 3.401652 1.084155 42 H 3.715197 4.803131 7.102773 4.405595 5.371434 43 H 7.581476 8.340999 2.220578 8.923406 9.593663 44 H 5.798595 4.892332 7.953370 6.368212 5.533384 45 H 9.240282 9.540899 2.745876 10.611570 10.883394 46 H 7.392074 6.661485 2.670903 8.643531 8.015094 47 H 11.250960 11.180278 4.655765 12.619549 12.558972 48 H 9.811346 8.868604 4.630110 11.037382 10.191807 21 22 23 24 25 21 C 0.000000 22 C 6.876718 0.000000 23 C 5.077993 8.854819 0.000000 24 C 7.823725 2.538608 9.812094 0.000000 25 C 2.091007 7.662913 5.632838 7.947126 0.000000 26 C 8.830338 3.025594 11.106190 1.403781 9.024862 27 C 8.033516 3.778124 9.784083 1.403217 7.808507 28 C 9.876527 4.409577 12.213788 2.425956 9.857945 29 C 9.168158 4.960029 11.019536 2.426840 8.752750 30 C 10.034976 5.219177 12.180257 2.803776 9.738392 31 C 11.263900 6.624102 13.452015 4.232348 10.818285 32 H 4.950264 4.211278 4.844399 5.688421 6.038171 33 H 3.198209 3.824871 6.132025 4.664097 3.871291 34 H 2.646797 4.614971 5.108076 6.065575 4.137735 35 H 6.410618 4.871351 5.727591 4.901462 6.527734 36 H 6.153601 5.781534 4.316169 6.398532 6.582300 37 H 7.009706 4.634107 5.932932 5.355546 7.593195 38 H 3.677127 5.671121 5.124486 5.635242 3.138921 39 H 4.687723 7.285958 3.372923 7.434889 4.276710 40 H 5.058188 8.515241 2.162737 9.990041 6.336371 41 H 5.779291 9.439990 2.145526 9.850674 5.539437 42 H 1.081146 6.945200 5.175756 8.213367 3.150624 43 H 7.614980 1.080595 9.826213 2.948832 8.471429 44 H 3.136754 8.480558 6.223315 8.508677 1.081491 45 H 8.948658 2.727837 11.342831 2.165832 9.369220 46 H 7.467597 4.044525 8.888490 2.147347 7.142161 47 H 10.706467 5.068216 13.198819 3.408810 10.746667 48 H 9.523017 5.902194 11.179662 3.409987 8.887853 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384955 2.789005 0.000000 29 C 2.790200 1.385862 2.427749 0.000000 30 C 2.412598 2.411735 1.403270 1.402068 0.000000 31 C 3.718233 3.718369 2.452916 2.452765 1.428573 32 H 6.810508 6.141278 8.078482 7.520849 8.394513 33 H 5.709101 5.020552 6.822130 6.255228 7.063262 34 H 7.066435 6.558249 8.293871 7.864117 8.652272 35 H 6.255083 4.669674 7.192772 5.859495 7.028233 36 H 7.706604 6.350856 8.763861 7.593320 8.719424 37 H 6.541229 5.516167 7.632857 6.771020 7.737881 38 H 6.935149 5.329229 7.797867 6.404566 7.571121 39 H 8.812839 7.054042 9.703409 8.131091 9.404824 40 H 11.149518 10.261985 12.389746 11.594114 12.599207 41 H 11.223905 9.516758 12.161617 10.598396 11.881923 42 H 9.152700 8.580828 10.278677 9.771175 10.565985 43 H 2.917163 4.325197 4.254194 5.325408 5.300655 44 H 9.583841 8.222290 10.304811 9.046065 10.061804 45 H 1.084871 3.405096 2.129865 3.874979 3.388651 46 H 3.393645 1.084038 3.872978 2.146715 3.397637 47 H 2.146529 3.873728 1.084728 3.410527 2.159900 48 H 3.875061 2.148175 3.410726 1.084868 2.158740 31 32 33 34 35 31 C 0.000000 32 H 9.794716 0.000000 33 H 8.383066 3.251874 0.000000 34 H 10.015467 2.606362 1.778876 0.000000 35 H 8.269173 3.059449 4.266370 4.749420 0.000000 36 H 9.998133 2.496818 4.716725 4.527013 1.776029 37 H 9.045506 2.473860 4.854846 4.877641 1.774129 38 H 8.741018 4.034341 2.601010 3.460929 3.492706 39 H 10.555321 4.319362 4.530188 4.581147 3.546210 40 H 13.958057 4.494164 6.149624 4.650794 6.438144 41 H 13.028367 5.806325 6.602078 6.116048 5.556403 42 H 11.840728 4.914943 3.580320 2.546710 6.846356 43 H 6.634967 5.143120 4.667193 5.397802 5.926929 44 H 11.045155 6.969110 4.766345 5.189958 7.122267 45 H 4.580837 6.844845 5.868125 7.052250 6.736214 46 H 4.596554 5.573847 4.583269 6.086090 3.783389 47 H 2.676190 8.956387 7.685880 9.113708 8.221569 48 H 2.676178 8.048945 6.776190 8.410506 6.060143 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990238 4.822130 0.000000 39 H 3.171485 4.712200 2.412099 0.000000 40 H 4.931186 6.132749 6.056465 4.951068 0.000000 41 H 4.521632 6.288719 4.768499 2.498558 4.300580 42 H 6.420153 7.187038 4.508439 5.357740 4.701679 43 H 6.815437 5.592432 6.667562 8.347257 9.354889 44 H 7.266340 8.338925 3.662954 4.661021 7.154592 45 H 8.031675 6.781961 7.433500 9.307459 11.178251 46 H 5.501121 4.869717 4.466043 6.052851 9.516913 47 H 9.757974 8.562293 8.810802 10.753815 13.285750 48 H 7.826529 7.162046 6.520941 8.117742 11.943900 41 42 43 44 45 41 H 0.000000 42 H 6.242810 0.000000 43 H 10.485513 7.610405 0.000000 44 H 5.807032 4.167827 9.291342 0.000000 45 H 11.654858 9.148865 2.249657 10.009935 0.000000 46 H 8.508311 8.075424 4.798835 7.532728 4.298455 47 H 13.207316 11.061556 4.700566 11.199081 2.451508 48 H 10.550595 10.212668 6.348161 9.066389 4.959817 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478951 4.306699 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741303 0.0622979 0.0594967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013294811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000003 0.000014 -0.000002 Rot= 1.000000 0.000012 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2822 2624. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 6 cycles NFock= 6 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 0.000001045 -0.000003198 -0.000001081 2 9 0.000000288 -0.000002318 -0.000001159 3 9 0.000000350 0.000001400 -0.000000048 4 8 -0.000000209 0.000000690 0.000000513 5 7 0.000000231 -0.000002647 0.000001862 6 7 0.000000669 0.000000675 -0.000002356 7 7 -0.000000383 -0.000000015 0.000004269 8 7 -0.000002198 -0.000000608 0.000005073 9 7 0.000000951 0.000002863 -0.000000707 10 6 0.000000083 0.000001124 -0.000000919 11 6 -0.000000265 -0.000000592 -0.000001083 12 6 0.000000143 -0.000001265 0.000002317 13 6 0.000000060 0.000000100 0.000000875 14 6 0.000000271 0.000001096 -0.000002850 15 6 -0.000000091 -0.000001587 -0.000001879 16 6 -0.000000468 -0.000000633 -0.000000862 17 6 -0.000000260 0.000001713 0.000000336 18 6 0.000000403 -0.000001678 -0.000001436 19 6 0.000001500 -0.000000591 0.000000748 20 6 0.000000190 0.000002603 0.000000107 21 6 0.000001163 -0.000000399 0.000004011 22 6 -0.000000302 -0.000002813 -0.000002344 23 6 -0.000001497 0.000001088 -0.000000834 24 6 -0.000000290 -0.000000237 -0.000001129 25 6 0.000000407 0.000000494 0.000006097 26 6 -0.000000358 -0.000001654 -0.000000702 27 6 0.000000196 0.000001340 -0.000001036 28 6 0.000001259 -0.000000536 -0.000000490 29 6 -0.000000591 0.000002093 -0.000001208 30 6 0.000000049 0.000001185 -0.000000874 31 6 -0.000001859 0.000001190 0.000000877 32 1 -0.000000031 -0.000000757 -0.000002385 33 1 0.000000161 -0.000001692 0.000001578 34 1 0.000000475 -0.000002458 0.000000619 35 1 -0.000000033 0.000002075 -0.000002665 36 1 0.000000060 0.000001688 -0.000002775 37 1 -0.000000007 0.000000821 -0.000003892 38 1 -0.000000425 0.000001274 0.000001953 39 1 -0.000000440 0.000002942 0.000000587 40 1 -0.000000148 -0.000001441 -0.000001044 41 1 -0.000000541 0.000003562 0.000000440 42 1 0.000000495 -0.000003251 0.000002997 43 1 -0.000000157 -0.000004107 -0.000002014 44 1 -0.000000297 0.000001014 0.000006092 45 1 0.000001059 -0.000002203 -0.000002044 46 1 -0.000000317 0.000001815 -0.000000417 47 1 0.000000069 -0.000001378 -0.000001193 48 1 -0.000000409 0.000003215 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001478 RMS 0.000000347 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 1.82D-10 DEPred=-3.76D-10 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.25D-03 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00215 0.00275 0.00341 0.00494 Eigenvalues --- 0.00549 0.00981 0.01320 0.01358 0.01489 Eigenvalues --- 0.01784 0.01791 0.01857 0.02046 0.02061 Eigenvalues --- 0.02125 0.02131 0.02154 0.02163 0.02171 Eigenvalues --- 0.02172 0.02185 0.02202 0.02208 0.02228 Eigenvalues --- 0.02235 0.02260 0.02266 0.02280 0.02356 Eigenvalues --- 0.02466 0.02506 0.02553 0.02950 0.03834 Eigenvalues --- 0.04668 0.04852 0.04964 0.05197 0.05539 Eigenvalues --- 0.05591 0.05684 0.05814 0.05933 0.06263 Eigenvalues --- 0.06704 0.08097 0.08876 0.09291 0.12161 Eigenvalues --- 0.14382 0.14812 0.15578 0.15967 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16019 Eigenvalues --- 0.16058 0.16087 0.16325 0.16528 0.16798 Eigenvalues --- 0.17750 0.18586 0.19591 0.21827 0.22050 Eigenvalues --- 0.22507 0.22706 0.23187 0.23526 0.24059 Eigenvalues --- 0.24258 0.24475 0.24711 0.24938 0.24999 Eigenvalues --- 0.25034 0.25633 0.25861 0.26223 0.26569 Eigenvalues --- 0.27538 0.28134 0.29276 0.29616 0.31534 Eigenvalues --- 0.32045 0.32630 0.33689 0.34439 0.34460 Eigenvalues --- 0.34488 0.34541 0.34719 0.34820 0.35092 Eigenvalues --- 0.35400 0.35405 0.35419 0.35480 0.35498 Eigenvalues --- 0.35567 0.35635 0.35898 0.35944 0.36401 Eigenvalues --- 0.36738 0.41157 0.41605 0.42100 0.42189 Eigenvalues --- 0.42762 0.43153 0.44427 0.45522 0.46094 Eigenvalues --- 0.46310 0.46806 0.47192 0.47525 0.47564 Eigenvalues --- 0.47907 0.48177 0.49043 0.50103 0.51757 Eigenvalues --- 0.52757 0.53622 0.55407 0.56262 0.60982 Eigenvalues --- 0.64270 0.64620 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.07326227D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45227 0.28891 0.25882 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013645 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 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55386 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86961 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91029 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00001 0.00000 -0.00001 1.91908 A13 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00001 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 -0.00000 -0.00001 0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10796 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00001 0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 0.00000 -0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 0.00000 2.21202 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00001 0.00000 -0.00001 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 -0.00000 0.00000 -0.00000 2.12925 A63 2.12545 0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 -0.00000 -0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 -0.00000 0.00000 -0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00001 2.10214 A71 2.07103 -0.00000 -0.00000 -0.00000 -0.00001 2.07102 A72 2.11088 0.00000 0.00000 -0.00000 0.00000 2.11088 A73 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0.00000 0.00000 0.00000 3.14044 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14091 0.00000 0.00001 -0.00000 0.00001 3.14092 D120 -0.00059 0.00000 0.00001 -0.00000 0.00001 -0.00059 D121 0.00014 -0.00000 -0.00001 0.00000 -0.00001 0.00014 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000907 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-1.839052D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714521 2.562694 2 9 0 -3.569184 -1.142755 1.731910 3 9 0 -7.010346 -1.112171 -1.438193 4 8 0 -0.873557 0.290271 -1.258485 5 7 0 -2.130711 2.040710 0.730746 6 7 0 1.550278 -1.017726 0.229860 7 7 0 -1.823386 2.743136 -0.382152 8 7 0 -3.484785 3.761552 0.751156 9 7 0 8.660959 0.929680 -1.670672 10 6 0 -1.561301 -0.209815 -0.138804 11 6 0 -0.886713 -1.562266 0.256168 12 6 0 -1.438140 0.801592 1.025626 13 6 0 -3.038209 -0.457602 -0.476238 14 6 0 -0.805309 -2.513696 -0.940745 15 6 0 0.478424 -1.383339 0.866203 16 6 0 -3.968978 -0.907485 0.461858 17 6 0 -3.519365 -0.242482 -1.770090 18 6 0 2.652169 -0.968563 1.055228 19 6 0 -5.304169 -1.134875 0.170780 20 6 0 -4.851005 -0.456604 -2.113589 21 6 0 -3.122140 2.659644 1.390307 22 6 0 2.404216 -1.316048 2.361013 23 6 0 -5.722418 -0.899776 -1.130722 24 6 0 3.948878 -0.565547 0.491439 25 6 0 -2.665712 3.762717 -0.326435 26 6 0 5.113810 -0.522477 1.273539 27 6 0 4.033866 -0.212313 -0.863929 28 6 0 6.325763 -0.139208 0.723651 29 6 0 5.240872 0.172585 -1.425713 30 6 0 6.396818 0.211578 -0.633208 31 6 0 7.644691 0.607348 -1.205046 32 1 0 -1.527029 -2.012009 1.020945 33 1 0 -0.380148 1.026616 1.182491 34 1 0 -1.859316 0.401280 1.947616 35 1 0 -0.152186 -2.100509 -1.710759 36 1 0 -1.796839 -2.677961 -1.370253 37 1 0 -0.403915 -3.479710 -0.623572 38 1 0 -1.072269 1.245531 -1.315183 39 1 0 -2.815626 0.095718 -2.522179 40 1 0 -5.989072 -1.482675 0.934841 41 1 0 -5.210881 -0.286115 -3.121961 42 1 0 -3.535521 2.282943 2.315557 43 1 0 3.087325 -1.361060 3.197087 44 1 0 -2.680027 4.529044 -1.089430 45 1 0 5.080900 -0.791490 2.324012 46 1 0 3.135427 -0.244012 -1.469685 47 1 0 7.219375 -0.110114 1.337854 48 1 0 5.294582 0.443791 -2.474760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753069 4.678899 0.000000 4 O 4.611011 4.273456 6.297564 0.000000 5 N 5.075919 3.634004 6.201274 2.932834 0.000000 6 N 2.562360 5.336729 8.722133 3.130656 4.811923 7 N 5.930673 4.755757 6.548524 2.772487 1.351442 8 N 7.156478 5.002123 6.401251 4.786122 2.189801 9 N 9.352685 12.862696 15.805474 9.564818 11.111316 10 C 3.861514 2.898541 5.674042 1.405974 2.478953 11 C 2.833195 3.090219 6.369641 2.392956 3.841118 12 C 3.672593 2.969961 6.386108 2.407772 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919233 14 C 3.916174 4.081858 6.380770 2.822737 5.029233 15 C 1.749953 4.146137 7.839991 3.023760 4.306976 16 C 5.229508 1.352117 3.591937 3.738426 3.484735 17 C 6.259411 3.616211 3.612958 2.746973 3.659987 18 C 2.538000 6.260469 9.980079 4.400986 5.660120 19 C 6.536696 2.333959 2.345283 4.868692 4.524239 20 C 7.405273 4.111171 2.355564 4.136317 4.661203 21 C 5.959271 3.843797 6.111068 4.205491 1.342025 22 C 1.711993 6.008935 10.154285 5.140508 5.872917 23 C 7.497785 3.590282 1.341047 4.994396 5.001188 24 C 3.979128 7.641543 11.141224 5.201013 6.619006 25 C 7.072805 5.395990 6.623925 4.017265 2.090255 26 C 4.702406 8.717180 12.437701 6.551357 7.703742 27 C 4.977177 8.087673 11.095681 4.948845 6.754340 28 C 6.077506 9.996682 13.545185 7.479541 8.732929 29 C 6.294681 9.450809 12.318405 6.117848 7.904457 30 C 6.767071 10.331950 13.496384 7.297638 8.827506 31 C 8.191642 11.723461 14.757412 8.524315 10.067785 32 H 2.767163 2.330551 6.076499 3.305045 4.107697 33 H 3.270998 3.895893 7.443247 2.596926 2.072904 34 H 3.416329 2.313919 6.347232 3.356059 2.059650 35 H 4.384979 4.944202 6.934369 2.537865 5.198577 36 H 4.784384 3.888634 5.443985 3.110522 5.176053 37 H 3.821410 4.585692 7.064968 3.851809 5.940626 38 H 5.208261 4.606872 6.390200 0.977355 2.436891 39 H 6.469722 4.494323 4.497744 2.325167 3.851444 40 H 6.938227 2.570355 2.609898 5.841447 5.229038 41 H 8.360961 5.195101 2.599138 4.755749 5.453890 42 H 5.866802 3.475225 6.139369 4.881657 2.131618 43 H 2.446111 6.819348 11.113539 6.186082 6.699462 44 H 8.005968 6.396864 7.120155 4.610760 3.131549 45 H 4.433130 8.677437 12.667093 7.032784 7.909942 46 H 4.909743 7.483966 10.182898 4.049941 6.147688 47 H 6.775526 10.845028 14.532568 8.508634 9.613467 48 H 7.118556 9.938790 12.446154 6.288786 8.243810 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613553 10.717761 12.704481 0.000000 10 C 3.235824 2.974530 4.501508 10.399023 0.000000 11 C 2.497227 4.452111 5.944580 10.053882 1.562112 12 C 3.588008 2.428960 3.609079 10.453623 1.547259 13 C 4.676166 3.424817 4.416694 11.841527 1.535095 14 C 3.026058 5.383567 7.029997 10.099498 2.553918 15 C 1.299030 4.887179 6.495395 8.873538 2.558842 16 C 5.525230 4.317748 4.702982 12.939790 2.577682 17 C 5.504732 3.703597 4.731825 12.236999 2.548759 18 C 1.377611 5.989438 7.754266 6.865815 4.444630 19 C 6.855703 5.240282 5.255663 14.236508 3.867899 20 C 6.839812 4.733148 5.278841 13.590112 3.844845 21 C 6.058149 2.198942 1.324473 12.296495 3.606687 22 C 2.315172 6.471054 7.940654 7.774614 4.816446 23 C 7.399812 5.388286 5.502404 14.509308 4.332995 24 C 2.454826 6.710408 8.605264 5.395752 5.557501 25 C 6.398177 1.323693 1.353545 11.752726 4.127462 26 C 3.746104 7.844121 9.620895 4.833157 6.830050 27 C 2.830772 6.578312 8.656223 4.833733 5.641959 28 C 4.880664 8.714318 10.557629 3.511189 7.934393 29 C 4.216426 7.589499 9.682795 3.511437 6.933392 30 C 5.073956 8.604858 10.590791 2.591975 7.984590 31 C 6.468515 9.740802 11.732048 1.163403 9.303489 32 H 3.329299 4.966681 6.102426 10.940450 2.143384 33 H 2.968734 2.734499 4.159891 9.481116 2.160950 34 H 4.073033 3.303544 3.919833 11.137657 2.194402 35 H 2.799429 5.293298 7.178510 9.319613 2.833967 36 H 4.064473 5.510476 6.986907 11.066656 2.768337 37 H 3.257082 6.387252 7.988586 10.134648 3.502392 38 H 3.793051 1.917693 4.052204 9.744838 1.934180 39 H 5.279639 3.545853 4.959923 11.538308 2.710564 40 H 7.586499 6.078230 5.814388 15.074202 4.730543 41 H 7.581770 5.306415 5.862087 14.000441 4.714285 42 H 6.411700 3.228129 2.153186 12.902538 4.016875 43 H 3.359290 7.332835 8.684260 7.746481 5.836374 44 H 7.099483 2.103222 2.150451 11.912650 4.961051 45 H 4.111197 8.214990 9.827259 5.633538 7.107927 46 H 2.449445 5.890298 8.050086 5.652385 4.881769 47 H 5.847228 9.636960 11.397941 3.494362 8.904535 48 H 4.844668 7.767333 9.924281 3.495017 7.272346 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070690 0.000000 15 C 1.505907 2.910765 3.876319 2.488119 0.000000 16 C 3.157753 3.105466 1.395976 3.815234 4.491026 17 C 3.574689 3.638353 1.397083 3.634876 4.922795 18 C 3.676230 4.457011 5.914970 4.280828 2.221022 19 C 4.438905 4.407590 2.451919 4.834913 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175825 21 C 4.909982 2.534010 3.634316 6.129025 5.439159 22 C 3.914231 4.585995 6.197331 4.757837 2.438782 23 C 5.074091 5.089158 2.798008 5.178687 6.532380 24 C 4.942847 5.583402 7.054604 5.333734 3.585148 25 C 5.644441 3.478975 4.239374 6.575092 6.147347 26 C 6.174341 6.688996 8.337946 6.626007 4.732210 27 C 5.223895 5.877182 7.086940 5.359092 4.123812 28 C 7.366372 7.826524 9.445903 7.698090 5.979929 29 C 6.586784 7.142402 8.357142 6.633823 5.509509 30 C 7.548996 8.030343 9.460031 7.706642 6.310261 31 C 8.923408 9.354755 10.760559 9.011840 7.720640 32 H 1.094147 2.815008 2.634655 2.149604 2.107371 33 H 2.795888 1.092973 3.466925 4.150024 2.577802 34 H 2.768116 1.089819 2.828875 4.236820 3.133584 35 H 2.167495 4.190903 3.542925 1.090969 2.748224 36 H 2.172176 4.239834 2.696342 1.092975 3.443052 37 H 2.164169 4.703086 4.011776 1.093114 2.718956 38 H 3.222933 2.410462 2.733023 3.787249 3.751540 39 H 3.766806 3.870742 2.131099 3.653950 4.951718 40 H 5.147912 5.092848 3.427755 5.608228 6.468623 41 H 5.633715 5.711319 3.427793 5.397119 7.034028 42 H 5.103225 2.873558 3.943606 6.408222 5.626189 43 H 4.947976 5.465541 7.199425 5.796794 3.498554 44 H 6.490814 4.462023 5.036957 7.289504 6.982592 45 H 6.362584 6.835319 8.594929 6.947810 4.863977 46 H 4.570992 5.313885 6.256704 4.578279 3.716733 47 H 8.305869 8.710985 10.422558 8.681288 6.876335 48 H 7.049159 7.596727 8.616380 6.950439 6.139692 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826232 0.000000 19 C 1.385341 2.783680 8.007074 0.000000 20 C 2.759382 1.391800 8.160951 2.425644 0.000000 21 C 3.782005 4.309087 6.827796 4.543883 4.997726 22 C 6.662680 7.301189 1.373790 8.015556 8.567318 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925291 7.809835 1.470284 9.276090 9.178016 25 C 4.912301 4.342175 7.250784 5.585256 5.076623 26 C 9.127108 9.158263 2.511241 10.494065 10.524947 27 C 8.141651 7.607452 2.482774 9.440373 8.975648 28 C 10.326687 10.156571 3.780617 11.685561 11.535632 29 C 9.463129 8.776823 3.762801 10.745052 10.134843 30 C 10.483378 9.991464 4.273868 11.805611 11.364485 31 C 11.830071 11.210603 5.702421 13.137778 12.573776 32 H 2.737822 3.858822 4.307627 3.969753 4.826324 33 H 4.140019 4.492552 3.632063 5.471891 5.749143 34 H 2.893271 4.122079 4.798575 4.169404 5.116596 35 H 4.550986 3.846255 4.098340 5.569163 4.994356 36 H 3.348045 3.009738 5.347773 4.130044 3.849014 37 H 4.528153 4.636828 4.296962 5.490149 5.579957 38 H 4.022969 2.899897 4.938876 5.077736 4.220612 39 H 3.352777 1.084096 6.620220 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929849 3.401653 1.084155 42 H 3.715228 4.803181 7.102692 4.405640 5.371495 43 H 7.581466 8.341008 2.220580 8.923389 9.593665 44 H 5.798598 4.892366 7.953336 6.368220 5.533420 45 H 9.240203 9.540840 2.745888 10.611502 10.883344 46 H 7.392132 6.661568 2.670898 8.643584 8.015167 47 H 11.250885 11.180222 4.655769 12.619484 12.558925 48 H 9.811382 8.868663 4.630109 11.037418 10.191864 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078042 8.854811 0.000000 24 C 7.823625 2.538610 9.812089 0.000000 25 C 2.091005 7.662924 5.632866 7.947049 0.000000 26 C 8.830085 3.025600 11.106155 1.403782 9.024620 27 C 8.033563 3.778126 9.784113 1.403217 7.808592 28 C 9.876278 4.409585 12.213756 2.425957 9.857704 29 C 9.168173 4.960034 11.019561 2.426841 8.752802 30 C 10.034849 5.219183 12.180252 2.803777 9.738283 31 C 11.263765 6.624108 13.452009 4.232349 10.818166 32 H 4.950267 4.211274 4.844381 5.688426 6.038170 33 H 3.198200 3.824875 6.132030 4.664011 3.871294 34 H 2.646795 4.614955 5.108080 6.065503 4.137734 35 H 6.410639 4.871334 5.727625 4.901480 6.527756 36 H 6.153628 5.781523 4.316189 6.398551 6.582313 37 H 7.009716 4.634089 5.932936 5.355596 7.593205 38 H 3.677141 5.671159 5.124477 5.635228 3.138935 39 H 4.687773 7.285972 3.372922 7.434896 4.276757 40 H 5.058216 8.515222 2.162736 9.990024 6.336377 41 H 5.779352 9.439993 2.145526 9.850682 5.539486 42 H 1.081145 6.945162 5.175816 8.213253 3.150623 43 H 7.614983 1.080595 9.826205 2.948839 8.471467 44 H 3.136753 8.480577 6.223338 8.508606 1.081491 45 H 8.948295 2.727850 11.342777 2.165836 9.368867 46 H 7.467792 4.044524 8.888551 2.147345 7.142417 47 H 10.706131 5.068224 13.198767 3.408811 10.746331 48 H 9.523127 5.902199 11.179710 3.409988 8.888017 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384955 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141271 8.078496 7.520843 8.394517 33 H 5.708901 5.020587 6.821944 6.255235 7.063167 34 H 7.066272 6.558268 8.293716 7.864116 8.652190 35 H 6.255153 4.669629 7.192835 5.859461 7.028252 36 H 7.706674 6.350819 8.763924 7.593291 8.719444 37 H 6.541372 5.516118 7.632990 6.770991 7.737938 38 H 6.935049 5.329310 7.797770 6.404621 7.571090 39 H 8.812809 7.054092 9.703380 8.131132 9.404827 40 H 11.149470 10.262001 12.389699 11.594125 12.599188 41 H 11.223883 9.516801 12.161598 10.598435 11.881931 42 H 9.152437 8.580854 10.278419 9.771171 10.565848 43 H 2.917173 4.325207 4.254208 5.325422 5.300670 44 H 9.583600 8.222389 10.304567 9.046130 10.061698 45 H 1.084870 3.405098 2.129861 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410527 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794718 0.000000 33 H 8.382968 3.251872 0.000000 34 H 10.015383 2.606357 1.778876 0.000000 35 H 8.269191 3.059450 4.266354 4.749416 0.000000 36 H 9.998152 2.496822 4.716716 4.527018 1.776029 37 H 9.045563 2.473857 4.854832 4.877631 1.774130 38 H 8.740983 4.034336 2.601025 3.460934 3.492709 39 H 10.555322 4.319343 4.530199 4.581153 3.546227 40 H 13.958037 4.494156 6.149626 4.650794 6.438179 41 H 13.028376 5.806303 6.602087 6.116054 5.556430 42 H 11.840583 4.914944 3.580304 2.546704 6.846374 43 H 6.634983 5.143111 4.667223 5.397803 5.926902 44 H 11.045038 6.969108 4.766348 5.189957 7.122290 45 H 4.580832 6.844879 5.867846 7.052019 6.736326 46 H 4.596554 5.573827 4.583427 6.086198 3.783265 47 H 2.676189 8.956407 7.685639 9.113505 8.221656 48 H 2.676179 8.048931 6.776262 8.410558 6.060070 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822128 0.000000 39 H 3.171460 4.712190 2.412095 0.000000 40 H 4.931225 6.132762 6.056457 4.951068 0.000000 41 H 4.521625 6.288713 4.768491 2.498557 4.300579 42 H 6.420186 7.187044 4.508449 5.357788 4.701720 43 H 6.815415 5.592394 6.667617 8.347277 9.354867 44 H 7.266348 8.338936 3.662965 4.661066 7.154594 45 H 8.031790 6.782180 7.433349 9.307406 11.178184 46 H 5.501022 4.869557 4.466241 6.052949 9.516959 47 H 9.758064 8.562472 8.810660 10.753765 13.285685 48 H 7.826463 7.161957 6.521057 8.117812 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485519 7.610384 0.000000 44 H 5.807079 4.167827 9.291389 0.000000 45 H 11.654818 9.148493 2.249669 10.009578 0.000000 46 H 8.508387 8.075587 4.798841 7.533005 4.298457 47 H 13.207279 11.061213 4.700580 11.198735 2.451501 48 H 10.550658 10.212754 6.348175 9.066577 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012594956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000000 -0.000005 0.000003 Rot= 1.000000 -0.000007 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 5 cycles NFock= 5 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 0.000000602 -0.000003014 -0.000001823 2 9 0.000000294 -0.000002323 -0.000000984 3 9 -0.000000084 0.000001405 -0.000000178 4 8 -0.000000453 0.000001487 0.000000550 5 7 -0.000000068 -0.000001328 0.000002798 6 7 0.000000138 -0.000000053 -0.000001794 7 7 -0.000000091 0.000000122 0.000003687 8 7 -0.000000652 -0.000000961 0.000005312 9 7 -0.000000005 0.000002525 -0.000000164 10 6 0.000000035 0.000000436 -0.000000170 11 6 0.000000109 -0.000000509 -0.000001486 12 6 0.000000064 -0.000001253 0.000001408 13 6 -0.000000085 0.000000325 0.000000214 14 6 0.000000034 0.000001134 -0.000002899 15 6 0.000000031 -0.000001300 -0.000001699 16 6 0.000000069 -0.000000742 -0.000000443 17 6 -0.000000172 0.000001910 0.000000424 18 6 0.000000194 -0.000001223 -0.000001356 19 6 0.000000500 -0.000000511 -0.000000115 20 6 -0.000000162 0.000002416 0.000000186 21 6 0.000000353 -0.000001556 0.000003795 22 6 0.000000448 -0.000002829 -0.000002014 23 6 -0.000000491 0.000001097 -0.000000363 24 6 0.000000101 -0.000000332 -0.000001100 25 6 0.000000007 0.000000203 0.000005477 26 6 -0.000000155 -0.000001550 -0.000001124 27 6 -0.000000040 0.000001222 -0.000000709 28 6 0.000000483 -0.000000495 -0.000001025 29 6 -0.000000323 0.000002004 -0.000000655 30 6 -0.000000094 0.000001041 -0.000000541 31 6 -0.000000536 0.000001678 -0.000000050 32 1 0.000000172 -0.000001255 -0.000002174 33 1 0.000000134 -0.000001521 0.000001458 34 1 0.000000352 -0.000002505 0.000000827 35 1 -0.000000142 0.000002070 -0.000002455 36 1 -0.000000065 0.000001610 -0.000002887 37 1 0.000000044 0.000000730 -0.000004030 38 1 -0.000000138 0.000001387 0.000001872 39 1 -0.000000370 0.000002952 0.000000651 40 1 0.000000088 -0.000001453 -0.000000905 41 1 -0.000000491 0.000003564 0.000000521 42 1 0.000000266 -0.000003094 0.000003322 43 1 0.000000571 -0.000003851 -0.000001995 44 1 -0.000000348 0.000001135 0.000006090 45 1 0.000000271 -0.000002635 -0.000001665 46 1 -0.000000203 0.000001929 -0.000000613 47 1 0.000000190 -0.000001332 -0.000001135 48 1 -0.000000383 0.000003243 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 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 0.000000464 RMS 0.000000099 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.17D-10 DEPred=-1.84D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 5.56D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00226 0.00304 0.00346 0.00511 Eigenvalues --- 0.00575 0.00983 0.01324 0.01335 0.01493 Eigenvalues --- 0.01790 0.01807 0.01877 0.02049 0.02061 Eigenvalues --- 0.02126 0.02131 0.02154 0.02162 0.02170 Eigenvalues --- 0.02172 0.02185 0.02202 0.02208 0.02228 Eigenvalues --- 0.02235 0.02260 0.02267 0.02279 0.02387 Eigenvalues --- 0.02463 0.02505 0.02612 0.02954 0.03826 Eigenvalues --- 0.04637 0.04898 0.04968 0.05226 0.05538 Eigenvalues --- 0.05595 0.05684 0.05801 0.05935 0.06261 Eigenvalues --- 0.06699 0.08010 0.08850 0.09323 0.12392 Eigenvalues --- 0.14407 0.15210 0.15580 0.15967 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16017 Eigenvalues --- 0.16050 0.16092 0.16350 0.16589 0.16892 Eigenvalues --- 0.17805 0.18709 0.19621 0.21925 0.22068 Eigenvalues --- 0.22634 0.22724 0.23272 0.23596 0.24063 Eigenvalues --- 0.24198 0.24434 0.24624 0.24934 0.25004 Eigenvalues --- 0.25042 0.25569 0.25872 0.26250 0.26526 Eigenvalues --- 0.27556 0.28247 0.29301 0.30247 0.31678 Eigenvalues --- 0.32005 0.32720 0.33419 0.34438 0.34460 Eigenvalues --- 0.34485 0.34513 0.34713 0.34823 0.35154 Eigenvalues --- 0.35400 0.35413 0.35433 0.35473 0.35499 Eigenvalues --- 0.35561 0.35620 0.35885 0.35966 0.36441 Eigenvalues --- 0.36940 0.41135 0.41685 0.42185 0.42398 Eigenvalues --- 0.42793 0.43050 0.44313 0.45510 0.45991 Eigenvalues --- 0.46363 0.46843 0.47142 0.47538 0.47581 Eigenvalues --- 0.47946 0.48313 0.49337 0.49953 0.51884 Eigenvalues --- 0.52813 0.53742 0.55435 0.56391 0.61054 Eigenvalues --- 0.64414 0.65406 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.78921196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92862 0.07138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.030912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562702 2 9 0 -3.569189 -1.142754 1.731909 3 9 0 -7.010342 -1.112178 -1.438204 4 8 0 -0.873556 0.290268 -1.258482 5 7 0 -2.130712 2.040711 0.730745 6 7 0 1.550276 -1.017723 0.229862 7 7 0 -1.823380 2.743137 -0.382151 8 7 0 -3.484784 3.761555 0.751149 9 7 0 8.660957 0.929679 -1.670678 10 6 0 -1.561301 -0.209815 -0.138801 11 6 0 -0.886715 -1.562265 0.256176 12 6 0 -1.438142 0.801593 1.025628 13 6 0 -3.038209 -0.457603 -0.476237 14 6 0 -0.805311 -2.513700 -0.940732 15 6 0 0.478423 -1.383337 0.866209 16 6 0 -3.968980 -0.907486 0.461856 17 6 0 -3.519360 -0.242486 -1.770091 18 6 0 2.652168 -0.968560 1.055228 19 6 0 -5.304170 -1.134877 0.170775 20 6 0 -4.850999 -0.456610 -2.113594 21 6 0 -3.122143 2.659646 1.390301 22 6 0 2.404218 -1.316042 2.361014 23 6 0 -5.722416 -0.899781 -1.130729 24 6 0 3.948876 -0.565544 0.491437 25 6 0 -2.665703 3.762721 -0.326436 26 6 0 5.113813 -0.522498 1.273531 27 6 0 4.033858 -0.212288 -0.863925 28 6 0 6.325766 -0.139229 0.723642 29 6 0 5.240864 0.172610 -1.425711 30 6 0 6.396816 0.211580 -0.633212 31 6 0 7.644688 0.607348 -1.205051 32 1 0 -1.527031 -2.012004 1.020956 33 1 0 -0.380151 1.026616 1.182496 34 1 0 -1.859321 0.401282 1.947618 35 1 0 -0.152187 -2.100519 -1.710747 36 1 0 -1.796842 -2.677966 -1.370240 37 1 0 -0.403921 -3.479713 -0.623555 38 1 0 -1.072263 1.245528 -1.315180 39 1 0 -2.815619 0.095713 -2.522178 40 1 0 -5.989075 -1.482677 0.934834 41 1 0 -5.210873 -0.286124 -3.121968 42 1 0 -3.535530 2.282944 2.315548 43 1 0 3.087330 -1.361052 3.197087 44 1 0 -2.680013 4.529048 -1.089431 45 1 0 5.080907 -0.791531 2.323998 46 1 0 3.135415 -0.243970 -1.469676 47 1 0 7.219383 -0.110154 1.337839 48 1 0 5.294570 0.443833 -2.474753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611009 4.273456 6.297563 0.000000 5 N 5.075917 3.634005 6.201277 2.932834 0.000000 6 N 2.562361 5.336731 8.722129 3.130650 4.811920 7 N 5.930668 4.755760 6.548533 2.772488 1.351441 8 N 7.156477 5.002126 6.401258 4.786121 2.189802 9 N 9.352683 12.862699 15.805469 9.564815 11.111316 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090218 6.369640 2.392956 3.841117 12 C 3.672591 2.969963 6.386110 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420112 2.919234 14 C 3.916175 4.081853 6.380764 2.822740 5.029233 15 C 1.749954 4.146140 7.839990 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484737 17 C 6.259412 3.616210 3.612959 2.746971 3.659988 18 C 2.538000 6.260473 9.980077 4.400981 5.660118 19 C 6.536702 2.333959 2.345283 4.868691 4.524241 20 C 7.405275 4.111171 2.355564 4.136315 4.661206 21 C 5.959271 3.843799 6.111071 4.205490 1.342025 22 C 1.711993 6.008942 10.154288 5.140504 5.872917 23 C 7.497790 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641547 11.141220 5.201007 6.619005 25 C 7.072800 5.395995 6.623938 4.017266 2.090255 26 C 4.702404 8.717187 12.437700 6.551356 7.703752 27 C 4.977178 8.087673 11.095673 4.948833 6.754325 28 C 6.077504 9.996689 13.545183 7.479540 8.732938 29 C 6.294681 9.450808 12.318397 6.117838 7.904444 30 C 6.767070 10.331954 13.496379 7.297634 8.827504 31 C 8.191641 11.723465 14.757406 8.524311 10.067784 32 H 2.767165 2.330549 6.076500 3.305045 4.107694 33 H 3.270992 3.895893 7.443248 2.596927 2.072904 34 H 3.416331 2.313920 6.347233 3.356059 2.059650 35 H 4.384977 4.944199 6.934363 2.537869 5.198579 36 H 4.784385 3.888627 5.443978 3.110524 5.176052 37 H 3.821410 4.585685 7.064961 3.851811 5.940624 38 H 5.208256 4.606874 6.390204 0.977354 2.436891 39 H 6.469721 4.494322 4.497744 2.325165 3.851444 40 H 6.938235 2.570355 2.609897 5.841447 5.229042 41 H 8.360963 5.195100 2.599138 4.755747 5.453893 42 H 5.866805 3.475222 6.139367 4.881654 2.131617 43 H 2.446111 6.819357 11.113543 6.186078 6.699462 44 H 8.005961 6.396869 7.120171 4.610761 3.131548 45 H 4.433125 8.677446 12.667094 7.032786 7.909961 46 H 4.909745 7.483961 10.182886 4.049921 6.147659 47 H 6.775523 10.845037 14.532569 8.508636 9.613483 48 H 7.118557 9.938787 12.446143 6.288774 8.243789 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717754 12.704479 0.000000 10 C 3.235821 2.974531 4.501508 10.399022 0.000000 11 C 2.497226 4.452111 5.944579 10.053884 1.562112 12 C 3.588007 2.428960 3.609079 10.453625 1.547259 13 C 4.676163 3.424821 4.416695 11.841525 1.535095 14 C 3.026058 5.383569 7.029997 10.099501 2.553918 15 C 1.299030 4.887176 6.495395 8.873539 2.558842 16 C 5.525229 4.317753 4.702985 12.939790 2.577683 17 C 5.504726 3.703603 4.731827 12.236992 2.548759 18 C 1.377612 5.989431 7.754265 6.865815 4.444629 19 C 6.855701 5.240289 5.255668 14.236506 3.867899 20 C 6.839807 4.733155 5.278845 13.590104 3.844844 21 C 6.058148 2.198941 1.324473 12.296496 3.606686 22 C 2.315172 6.471049 7.940655 7.774611 4.816446 23 C 7.399808 5.388294 5.502410 14.509303 4.332995 24 C 2.454826 6.710400 8.605262 5.395751 5.557499 25 C 6.398171 1.323693 1.353545 11.752716 4.127463 26 C 3.746104 7.844125 9.620908 4.833157 6.830052 27 C 2.830774 6.578288 8.656204 4.833733 5.641952 28 C 4.880664 8.714321 10.557640 3.511189 7.934395 29 C 4.216427 7.589478 9.682778 3.511438 6.933386 30 C 5.073956 8.604849 10.590788 2.591975 7.984588 31 C 6.468516 9.740794 11.732045 1.163403 9.303488 32 H 3.329300 4.966679 6.102423 10.940452 2.143384 33 H 2.968734 2.734497 4.159891 9.481119 2.160950 34 H 4.073035 3.303544 3.919834 11.137662 2.194402 35 H 2.799427 5.293303 7.178512 9.319614 2.833969 36 H 4.064471 5.510479 6.986906 11.066658 2.768337 37 H 3.257084 6.387254 7.988585 10.134654 3.502392 38 H 3.793042 1.917694 4.052204 9.744829 1.934180 39 H 5.279631 3.545858 4.959924 11.538299 2.710563 40 H 7.586499 6.078238 5.814394 15.074202 4.730544 41 H 7.581763 5.306423 5.862091 14.000431 4.714285 42 H 6.411701 3.228129 2.153186 12.902543 4.016871 43 H 3.359291 7.332829 8.684261 7.746477 5.836374 44 H 7.099475 2.103222 2.150451 11.912636 4.961052 45 H 4.111195 8.215004 9.827283 5.633539 7.107932 46 H 2.449447 5.890260 8.050051 5.652386 4.881756 47 H 5.847228 9.636970 11.397961 3.494361 8.904539 48 H 4.844670 7.767303 9.924252 3.495017 7.272338 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070687 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574689 3.638353 1.397083 3.634874 4.922793 18 C 3.676229 4.457012 5.914968 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834907 5.829558 20 C 4.749088 4.804725 2.442775 4.687730 6.175823 21 C 4.909981 2.534010 3.634316 6.129024 5.439159 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089160 2.798008 5.178682 6.532380 24 C 4.942847 5.583403 7.054601 5.333734 3.585148 25 C 5.644441 3.478974 4.239379 6.575095 6.147344 26 C 6.174339 6.689005 8.337947 6.626001 4.732208 27 C 5.223897 5.877172 7.086932 5.359101 4.123814 28 C 7.366372 7.826533 9.445904 7.698085 5.979929 29 C 6.586787 7.142395 8.357136 6.633830 5.509511 30 C 7.548997 8.030345 9.460028 7.706644 6.310261 31 C 8.923409 9.354756 10.760556 9.011842 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828875 4.236818 3.133585 35 H 2.167495 4.190905 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718956 38 H 3.222932 2.410462 2.733025 3.787252 3.751535 39 H 3.766805 3.870742 2.131099 3.653950 4.951714 40 H 5.147911 5.092850 3.427755 5.608222 6.468625 41 H 5.633714 5.711320 3.427793 5.397116 7.034026 42 H 5.103221 2.873557 3.943601 6.408217 5.626190 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490814 4.462022 5.036963 7.289507 6.982588 45 H 6.362580 6.835335 8.594932 6.947798 4.863973 46 H 4.570995 5.313866 6.256692 4.578295 3.716735 47 H 8.305868 8.710999 10.422561 8.681281 6.876334 48 H 7.049162 7.596715 8.616372 6.950452 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826227 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160947 2.425644 0.000000 21 C 3.782006 4.309087 6.827797 4.543885 4.997727 22 C 6.662685 7.301187 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809829 1.470284 9.276089 9.178010 25 C 4.912307 4.342182 7.250777 5.585266 5.076633 26 C 9.127111 9.158260 2.511240 10.494068 10.524944 27 C 8.141647 7.607441 2.482774 9.440368 8.975637 28 C 10.326691 10.156568 3.780616 11.685563 11.535629 29 C 9.463125 8.776812 3.762801 10.745047 10.134832 30 C 10.483377 9.991457 4.273868 11.805609 11.364478 31 C 11.830071 11.210596 5.702421 13.137776 12.573769 32 H 2.737821 3.858823 4.307628 3.969753 4.826325 33 H 4.140020 4.492552 3.632063 5.471892 5.749144 34 H 2.893272 4.122078 4.798579 4.169405 5.116597 35 H 4.550982 3.846253 4.098336 5.569158 4.994353 36 H 3.348038 3.009736 5.347771 4.130036 3.849009 37 H 4.528147 4.636826 4.296962 5.490142 5.579953 38 H 4.022971 2.899900 4.938867 5.077739 4.220615 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715224 4.803176 7.102696 4.405637 5.371490 43 H 7.581472 8.341007 2.220580 8.923395 9.593665 44 H 5.798605 4.892376 7.953327 6.368231 5.533433 45 H 9.240209 9.540839 2.745885 10.611507 10.883343 46 H 7.392124 6.661553 2.670898 8.643575 8.015152 47 H 11.250891 11.180221 4.655769 12.619488 12.558923 48 H 9.811376 8.868650 4.630109 11.037411 10.191851 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823625 2.538609 9.812086 0.000000 25 C 2.091004 7.662919 5.632877 7.947040 0.000000 26 C 8.830099 3.025597 11.106155 1.403782 9.024626 27 C 8.033548 3.778126 9.784105 1.403217 7.808566 28 C 9.876291 4.409582 12.213755 2.425957 9.857707 29 C 9.168160 4.960033 11.019553 2.426841 8.752777 30 C 10.034850 5.219181 12.180247 2.803777 9.738273 31 C 11.263766 6.624105 13.452005 4.232348 10.818156 32 H 4.950263 4.211275 4.844382 5.688427 6.038169 33 H 3.198201 3.824874 6.132032 4.664012 3.871291 34 H 2.646795 4.614961 5.108081 6.065506 4.137734 35 H 6.410640 4.871330 5.727621 4.901478 6.527760 36 H 6.153625 5.781522 4.316183 6.398550 6.582316 37 H 7.009713 4.634088 5.932930 5.355598 7.593207 38 H 3.677141 5.671152 5.124480 5.635218 3.138936 39 H 4.687772 7.285968 3.372922 7.434887 4.276763 40 H 5.058220 8.515229 2.162735 9.990025 6.336387 41 H 5.779353 9.439991 2.145526 9.850674 5.539497 42 H 1.081145 6.945169 5.175812 8.213257 3.150622 43 H 7.614987 1.080595 9.826209 2.948837 8.471461 44 H 3.136753 8.480569 6.223352 8.508594 1.081491 45 H 8.948320 2.727846 11.342779 2.165836 9.368883 46 H 7.467763 4.044524 8.888540 2.147345 7.142376 47 H 10.706152 5.068221 13.198769 3.408811 10.746344 48 H 9.523105 5.902198 11.179699 3.409988 8.887983 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708912 5.020577 6.821954 6.255228 7.063169 34 H 7.066284 6.558262 8.293728 7.864113 8.652194 35 H 6.255144 4.669636 7.192829 5.859468 7.028252 36 H 7.706668 6.350826 8.763920 7.593297 8.719444 37 H 6.541365 5.516134 7.632985 6.771006 7.737943 38 H 6.935047 5.329290 7.797767 6.404603 7.571081 39 H 8.812803 7.054078 9.703375 8.131118 9.404817 40 H 11.149475 10.261998 12.389704 11.594122 12.599189 41 H 11.223878 9.516789 12.161593 10.598422 11.881921 42 H 9.152455 8.580843 10.278436 9.771163 10.565852 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583602 8.222358 10.304567 9.046100 10.061684 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382971 3.251867 0.000000 34 H 10.015387 2.606352 1.778876 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716715 4.527014 1.776029 37 H 9.045569 2.473856 4.854832 4.877627 1.774130 38 H 8.740974 4.034335 2.601024 3.460933 3.492713 39 H 10.555313 4.319344 4.530199 4.581153 3.546227 40 H 13.958037 4.494156 6.149627 4.650796 6.438174 41 H 13.028366 5.806304 6.602088 6.116055 5.556427 42 H 11.840588 4.914937 3.580305 2.546703 6.846372 43 H 6.634978 5.143113 4.667221 5.397809 5.926898 44 H 11.045023 6.969107 4.766345 5.189957 7.122295 45 H 4.580832 6.844875 5.867864 7.052037 6.736311 46 H 4.596554 5.573831 4.583406 6.086184 3.783281 47 H 2.676188 8.956406 7.685655 9.113521 8.221647 48 H 2.676179 8.048935 6.776250 8.410549 6.060082 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171461 4.712191 2.412097 0.000000 40 H 4.931217 6.132754 6.056460 4.951067 0.000000 41 H 4.521622 6.288710 4.768494 2.498557 4.300579 42 H 6.420178 7.187038 4.508447 5.357783 4.701718 43 H 6.815414 5.592393 6.667610 8.347273 9.354876 44 H 7.266353 8.338939 3.662966 4.661074 7.154606 45 H 8.031778 6.782162 7.433352 9.307403 11.178191 46 H 5.501035 4.869585 4.466210 6.052930 9.516952 47 H 9.758056 8.562462 8.810663 10.753762 13.285691 48 H 7.826474 7.161980 6.521034 8.117796 11.943926 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485518 7.610393 0.000000 44 H 5.807094 4.167826 9.291381 0.000000 45 H 11.654815 9.148522 2.249664 10.009592 0.000000 46 H 8.508371 8.075563 4.798839 7.532960 4.298456 47 H 13.207275 11.061238 4.700576 11.198744 2.451503 48 H 10.550643 10.212736 6.348172 9.066536 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013967362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000472 -0.000003396 -0.000002264 2 9 0.000000327 -0.000002307 -0.000000778 3 9 -0.000000150 0.000001413 -0.000000191 4 8 -0.000000290 0.000001428 0.000000488 5 7 -0.000000165 -0.000001133 0.000003033 6 7 0.000000188 -0.000000356 -0.000001423 7 7 0.000000069 0.000000509 0.000003769 8 7 0.000000110 -0.000000969 0.000005313 9 7 -0.000000239 0.000002440 -0.000000040 10 6 0.000000109 0.000000076 0.000000193 11 6 0.000000152 -0.000000334 -0.000001607 12 6 0.000000120 -0.000001352 0.000001228 13 6 -0.000000015 0.000000448 -0.000000109 14 6 0.000000004 0.000001052 -0.000002861 15 6 0.000000049 -0.000000847 -0.000001464 16 6 -0.000000023 -0.000000870 -0.000000261 17 6 -0.000000275 0.000002001 0.000000296 18 6 0.000000149 -0.000001297 -0.000001545 19 6 0.000000104 -0.000000464 -0.000000515 20 6 -0.000000411 0.000002305 0.000000321 21 6 0.000000080 -0.000001849 0.000003782 22 6 0.000000422 -0.000002595 -0.000001758 23 6 -0.000000019 0.000001148 -0.000000207 24 6 0.000000129 -0.000000456 -0.000001166 25 6 -0.000000516 0.000000096 0.000005093 26 6 0.000000249 -0.000001352 -0.000001266 27 6 -0.000000095 0.000001233 -0.000000769 28 6 0.000000146 -0.000000597 -0.000001073 29 6 -0.000000154 0.000001972 -0.000000415 30 6 -0.000000041 0.000001068 -0.000000579 31 6 -0.000000425 0.000001762 -0.000000177 32 1 0.000000244 -0.000001363 -0.000002148 33 1 0.000000098 -0.000001474 0.000001445 34 1 0.000000272 -0.000002523 0.000000896 35 1 -0.000000155 0.000002077 -0.000002448 36 1 -0.000000088 0.000001578 -0.000002918 37 1 0.000000054 0.000000726 -0.000004106 38 1 -0.000000209 0.000001590 0.000001824 39 1 -0.000000361 0.000002948 0.000000660 40 1 0.000000195 -0.000001451 -0.000000847 41 1 -0.000000437 0.000003573 0.000000544 42 1 0.000000217 -0.000003048 0.000003446 43 1 0.000000533 -0.000003801 -0.000002008 44 1 -0.000000357 0.000001173 0.000006079 45 1 0.000000366 -0.000002620 -0.000001599 46 1 -0.000000209 0.000001913 -0.000000662 47 1 0.000000175 -0.000001319 -0.000001082 48 1 -0.000000400 0.000003246 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 DE= -5.91D-12 DEPred=-8.03D-12 R= 7.36D-01 Trust test= 7.36D-01 RLast= 4.84D-05 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00245 0.00292 0.00362 0.00503 Eigenvalues --- 0.00533 0.00990 0.01258 0.01332 0.01493 Eigenvalues --- 0.01790 0.01815 0.01874 0.02049 0.02061 Eigenvalues --- 0.02125 0.02129 0.02151 0.02162 0.02170 Eigenvalues --- 0.02174 0.02185 0.02202 0.02210 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02412 Eigenvalues --- 0.02461 0.02506 0.02695 0.02963 0.03839 Eigenvalues --- 0.04706 0.04900 0.05036 0.05257 0.05539 Eigenvalues --- 0.05594 0.05683 0.05843 0.05954 0.06314 Eigenvalues --- 0.06750 0.08049 0.08862 0.09324 0.12313 Eigenvalues --- 0.14268 0.15194 0.15560 0.15949 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16017 Eigenvalues --- 0.16047 0.16096 0.16334 0.16699 0.16941 Eigenvalues --- 0.17733 0.18729 0.19712 0.21917 0.22100 Eigenvalues --- 0.22631 0.22753 0.23271 0.23558 0.24047 Eigenvalues --- 0.24117 0.24391 0.24580 0.24935 0.25002 Eigenvalues --- 0.25045 0.25556 0.25879 0.26314 0.26589 Eigenvalues --- 0.27551 0.28300 0.29318 0.30230 0.31735 Eigenvalues --- 0.31962 0.32802 0.33619 0.34445 0.34468 Eigenvalues --- 0.34517 0.34521 0.34805 0.34836 0.35154 Eigenvalues --- 0.35400 0.35420 0.35435 0.35473 0.35501 Eigenvalues --- 0.35562 0.35620 0.35897 0.35985 0.36454 Eigenvalues --- 0.37215 0.41118 0.41685 0.42236 0.42442 Eigenvalues --- 0.42884 0.43267 0.44226 0.45504 0.46036 Eigenvalues --- 0.46389 0.46809 0.47222 0.47537 0.47609 Eigenvalues --- 0.48022 0.48262 0.49531 0.50058 0.51962 Eigenvalues --- 0.52791 0.53765 0.55511 0.56419 0.61217 Eigenvalues --- 0.64448 0.65820 1.26559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.00007626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06341 0.93659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 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0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.069759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714505 2.562700 2 9 0 -3.569189 -1.142763 1.731906 3 9 0 -7.010341 -1.112179 -1.438209 4 8 0 -0.873557 0.290276 -1.258479 5 7 0 -2.130717 2.040710 0.730753 6 7 0 1.550277 -1.017723 0.229859 7 7 0 -1.823384 2.743141 -0.382139 8 7 0 -3.484793 3.761551 0.751161 9 7 0 8.660964 0.929661 -1.670680 10 6 0 -1.561302 -0.209813 -0.138800 11 6 0 -0.886713 -1.562263 0.256173 12 6 0 -1.438146 0.801592 1.025632 13 6 0 -3.038209 -0.457601 -0.476237 14 6 0 -0.805309 -2.513694 -0.940738 15 6 0 0.478424 -1.383334 0.866206 16 6 0 -3.968980 -0.907489 0.461853 17 6 0 -3.519361 -0.242480 -1.770091 18 6 0 2.652169 -0.968556 1.055226 19 6 0 -5.304170 -1.134882 0.170771 20 6 0 -4.850999 -0.456604 -2.113595 21 6 0 -3.122151 2.659640 1.390309 22 6 0 2.404218 -1.316034 2.361012 23 6 0 -5.722415 -0.899781 -1.130733 24 6 0 3.948878 -0.565543 0.491435 25 6 0 -2.665710 3.762722 -0.326423 26 6 0 5.113810 -0.522473 1.273536 27 6 0 4.033867 -0.212315 -0.863935 28 6 0 6.325764 -0.139209 0.723647 29 6 0 5.240875 0.172578 -1.425720 30 6 0 6.396821 0.211571 -0.633214 31 6 0 7.644694 0.607334 -1.205053 32 1 0 -1.527029 -2.012005 1.020952 33 1 0 -0.380155 1.026617 1.182502 34 1 0 -1.859324 0.401278 1.947621 35 1 0 -0.152186 -2.100509 -1.710752 36 1 0 -1.796839 -2.677960 -1.370246 37 1 0 -0.403917 -3.479708 -0.623564 38 1 0 -1.072264 1.245536 -1.315173 39 1 0 -2.815620 0.095724 -2.522176 40 1 0 -5.989074 -1.482686 0.934828 41 1 0 -5.210873 -0.286114 -3.121968 42 1 0 -3.535539 2.282933 2.315554 43 1 0 3.087329 -1.361044 3.197086 44 1 0 -2.680019 4.529053 -1.089415 45 1 0 5.080897 -0.791482 2.324009 46 1 0 3.135428 -0.244015 -1.469690 47 1 0 7.219376 -0.110115 1.337849 48 1 0 5.294586 0.443779 -2.474768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075911 3.634007 6.201277 2.932834 0.000000 6 N 2.562361 5.336732 8.722130 3.130652 4.811925 7 N 5.930661 4.755762 6.548535 2.772488 1.351441 8 N 7.156471 5.002127 6.401255 4.786121 2.189802 9 N 9.352683 12.862705 15.805473 9.564822 11.111332 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392956 3.841117 12 C 3.672586 2.969963 6.386110 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420112 2.919234 14 C 3.916177 4.081851 6.380764 2.822740 5.029233 15 C 1.749954 4.146141 7.839991 3.023757 4.306976 16 C 5.229512 1.352117 3.591937 3.738425 3.484737 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260474 9.980077 4.400981 5.660120 19 C 6.536702 2.333959 2.345283 4.868691 4.524242 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843800 6.111068 4.205489 1.342025 22 C 1.711993 6.008942 10.154288 5.140502 5.872913 23 C 7.497790 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641550 11.141222 5.201010 6.619011 25 C 7.072793 5.395996 6.623938 4.017266 2.090255 26 C 4.702403 8.717186 12.437698 6.551352 7.703745 27 C 4.977178 8.087681 11.095678 4.948846 6.754350 28 C 6.077503 9.996689 13.545183 7.479539 8.732936 29 C 6.294682 9.450817 12.318403 6.117851 7.904471 30 C 6.767070 10.331958 13.496382 7.297640 8.827517 31 C 8.191640 11.723470 14.757410 8.524318 10.067799 32 H 2.767166 2.330548 6.076501 3.305045 4.107694 33 H 3.270986 3.895894 7.443248 2.596927 2.072904 34 H 3.416326 2.313921 6.347233 3.356059 2.059650 35 H 4.384980 4.944197 6.934362 2.537869 5.198580 36 H 4.784388 3.888625 5.443977 3.110524 5.176052 37 H 3.821415 4.585684 7.064961 3.851812 5.940624 38 H 5.208250 4.606874 6.390205 0.977354 2.436891 39 H 6.469720 4.494322 4.497744 2.325165 3.851443 40 H 6.938235 2.570355 2.609897 5.841447 5.229042 41 H 8.360962 5.195100 2.599138 4.755747 5.453891 42 H 5.866800 3.475222 6.139362 4.881654 2.131617 43 H 2.446111 6.819357 11.113543 6.186075 6.699458 44 H 8.005955 6.396871 7.120172 4.610761 3.131548 45 H 4.433124 8.677440 12.667090 7.032776 7.909940 46 H 4.909746 7.483973 10.182894 4.049943 6.147699 47 H 6.775522 10.845035 14.532567 8.508631 9.613473 48 H 7.118557 9.938799 12.446152 6.288792 8.243827 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613555 10.717771 12.704501 0.000000 10 C 3.235824 2.974532 4.501508 10.399029 0.000000 11 C 2.497226 4.452112 5.944579 10.053885 1.562112 12 C 3.588012 2.428959 3.609079 10.453637 1.547259 13 C 4.676164 3.424823 4.416694 11.841531 1.535095 14 C 3.026056 5.383570 7.029996 10.099497 2.553918 15 C 1.299030 4.887175 6.495395 8.873539 2.558842 16 C 5.525230 4.317755 4.702985 12.939796 2.577683 17 C 5.504728 3.703604 4.731825 12.236998 2.548759 18 C 1.377612 5.989431 7.754268 6.865815 4.444629 19 C 6.855702 5.240291 5.255667 14.236511 3.867899 20 C 6.839808 4.733156 5.278842 13.590109 3.844844 21 C 6.058154 2.198942 1.324473 12.296516 3.606686 22 C 2.315172 6.471044 7.940651 7.774611 4.816445 23 C 7.399809 5.388295 5.502408 14.509308 4.332995 24 C 2.454827 6.710405 8.605269 5.395752 5.557502 25 C 6.398176 1.323693 1.353545 11.752737 4.127463 26 C 3.746104 7.844116 9.620899 4.833157 6.830049 27 C 2.830774 6.578315 8.656234 4.833733 5.641963 28 C 4.880664 8.714317 10.557637 3.511189 7.934394 29 C 4.216428 7.589506 9.682810 3.511438 6.933397 30 C 5.073957 8.604862 10.590804 2.591975 7.984593 31 C 6.468516 9.740809 11.732065 1.163403 9.303494 32 H 3.329300 4.966679 6.102423 10.940452 2.143384 33 H 2.968740 2.734496 4.159891 9.481133 2.160950 34 H 4.073039 3.303543 3.919834 11.137673 2.194402 35 H 2.799425 5.293304 7.178512 9.319611 2.833969 36 H 4.064470 5.510480 6.986905 11.066655 2.768337 37 H 3.257081 6.387255 7.988585 10.134646 3.502392 38 H 3.793044 1.917695 4.052204 9.744840 1.934180 39 H 5.279632 3.545858 4.959921 11.538305 2.710563 40 H 7.586500 6.078240 5.814394 15.074207 4.730544 41 H 7.581764 5.306424 5.862088 14.000436 4.714285 42 H 6.411707 3.228129 2.153186 12.902562 4.016870 43 H 3.359291 7.332823 8.684256 7.746476 5.836372 44 H 7.099479 2.103222 2.150451 11.912657 4.961052 45 H 4.111195 8.214980 9.827258 5.633539 7.107924 46 H 2.449448 5.890304 8.050097 5.652385 4.881774 47 H 5.847229 9.636957 11.397949 3.494361 8.904535 48 H 4.844671 7.767345 9.924299 3.495017 7.272354 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491028 17 C 3.574689 3.638353 1.397083 3.634875 4.922793 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687731 6.175823 21 C 4.909980 2.534010 3.634314 6.129023 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089160 2.798008 5.178682 6.532381 24 C 4.942848 5.583408 7.054603 5.333733 3.585148 25 C 5.644441 3.478974 4.239379 6.575095 6.147344 26 C 6.174339 6.689000 8.337945 6.626004 4.732208 27 C 5.223898 5.877193 7.086941 5.359092 4.123814 28 C 7.366372 7.826531 9.445903 7.698088 5.979929 29 C 6.586787 7.142416 8.357145 6.633822 5.509512 30 C 7.548997 8.030355 9.460033 7.706641 6.310261 31 C 8.923410 9.354768 10.760562 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828875 4.236818 3.133586 35 H 2.167495 4.190905 3.542923 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718956 38 H 3.222932 2.410462 2.733026 3.787252 3.751534 39 H 3.766806 3.870741 2.131099 3.653951 4.951714 40 H 5.147911 5.092850 3.427755 5.608221 6.468625 41 H 5.633715 5.711319 3.427793 5.397117 7.034026 42 H 5.103221 2.873557 3.943598 6.408215 5.626191 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462022 5.036964 7.289508 6.982588 45 H 6.362580 6.835319 8.594925 6.947806 4.863973 46 H 4.570996 5.313898 6.256706 4.578280 3.716736 47 H 8.305868 8.710992 10.422558 8.681286 6.876334 48 H 7.049163 7.596743 8.616385 6.950440 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826227 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782005 4.309084 6.827800 4.543883 4.997724 22 C 6.662684 7.301186 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925293 7.809831 1.470284 9.276091 9.178011 25 C 4.912308 4.342181 7.250778 5.585266 5.076632 26 C 9.127110 9.158258 2.511239 10.494066 10.524942 27 C 8.141654 7.607449 2.482774 9.440375 8.975644 28 C 10.326690 10.156568 3.780616 11.685563 11.535628 29 C 9.463134 8.776821 3.762801 10.745054 10.134839 30 C 10.483382 9.991461 4.273868 11.805613 11.364481 31 C 11.830076 11.210601 5.702421 13.137781 12.573773 32 H 2.737822 3.858824 4.307628 3.969753 4.826327 33 H 4.140020 4.492552 3.632066 5.471892 5.749143 34 H 2.893272 4.122078 4.798582 4.169406 5.116596 35 H 4.550981 3.846253 4.098336 5.569157 4.994352 36 H 3.348036 3.009737 5.347771 4.130035 3.849010 37 H 4.528146 4.636826 4.296961 5.490141 5.579954 38 H 4.022972 2.899900 4.938866 5.077740 4.220616 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715222 4.803172 7.102700 4.405633 5.371485 43 H 7.581471 8.341006 2.220580 8.923395 9.593664 44 H 5.798607 4.892375 7.953327 6.368233 5.533433 45 H 9.240203 9.540833 2.745885 10.611501 10.883338 46 H 7.392136 6.661566 2.670899 8.643585 8.015163 47 H 11.250888 11.180218 4.655768 12.619486 12.558921 48 H 9.811387 8.868662 4.630109 11.037421 10.191861 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823633 2.538608 9.812087 0.000000 25 C 2.091004 7.662914 5.632877 7.947046 0.000000 26 C 8.830092 3.025596 11.106153 1.403782 9.024616 27 C 8.033575 3.778126 9.784111 1.403217 7.808596 28 C 9.876289 4.409581 12.213755 2.425957 9.857704 29 C 9.168189 4.960033 11.019560 2.426841 8.752809 30 C 10.034865 5.219181 12.180251 2.803777 9.738288 31 C 11.263784 6.624105 13.452009 4.232348 10.818175 32 H 4.950263 4.211275 4.844383 5.688426 6.038169 33 H 3.198201 3.824870 6.132032 4.664019 3.871291 34 H 2.646796 4.614959 5.108081 6.065512 4.137734 35 H 6.410640 4.871331 5.727620 4.901476 6.527761 36 H 6.153624 5.781524 4.316182 6.398549 6.582316 37 H 7.009712 4.634091 5.932930 5.355595 7.593207 38 H 3.677140 5.671147 5.124481 5.635220 3.138936 39 H 4.687768 7.285966 3.372922 7.434888 4.276761 40 H 5.058219 8.515229 2.162735 9.990027 6.336388 41 H 5.779349 9.439990 2.145526 9.850675 5.539495 42 H 1.081145 6.945168 5.175808 8.213266 3.150622 43 H 7.614984 1.080595 9.826208 2.948836 8.471455 44 H 3.136753 8.480563 6.223353 8.508600 1.081491 45 H 8.948298 2.727844 11.342774 2.165836 9.368858 46 H 7.467805 4.044524 8.888550 2.147345 7.142423 47 H 10.706142 5.068220 13.198767 3.408811 10.746330 48 H 9.523147 5.902198 11.179709 3.409988 8.888030 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708906 5.020602 6.821953 6.255252 7.063181 34 H 7.066279 6.558280 8.293727 7.864131 8.652203 35 H 6.255148 4.669627 7.192832 5.859460 7.028249 36 H 7.706671 6.350818 8.763922 7.593290 8.719442 37 H 6.541370 5.516118 7.632988 6.770991 7.737937 38 H 6.935040 5.329308 7.797764 6.404622 7.571089 39 H 8.812801 7.054086 9.703374 8.131127 9.404821 40 H 11.149473 10.262005 12.389704 11.594129 12.599192 41 H 11.223876 9.516794 12.161592 10.598428 11.881925 42 H 9.152450 8.580870 10.278436 9.771191 10.565867 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583591 8.222389 10.304561 9.046134 10.061699 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382984 3.251867 0.000000 34 H 10.015397 2.606351 1.778875 0.000000 35 H 8.269189 3.059450 4.266358 4.749416 0.000000 36 H 9.998150 2.496822 4.716716 4.527013 1.776029 37 H 9.045562 2.473856 4.854832 4.877627 1.774130 38 H 8.740984 4.034335 2.601023 3.460933 3.492714 39 H 10.555318 4.319345 4.530198 4.581152 3.546228 40 H 13.958041 4.494156 6.149628 4.650796 6.438173 41 H 13.028370 5.806306 6.602088 6.116054 5.556427 42 H 11.840605 4.914936 3.580306 2.546704 6.846371 43 H 6.634977 5.143113 4.667217 5.397807 5.926900 44 H 11.045042 6.969108 4.766344 5.189957 7.122296 45 H 4.580832 6.844875 5.867845 7.052022 6.736320 46 H 4.596554 5.573831 4.583443 6.086212 3.783264 47 H 2.676188 8.956406 7.685647 9.113515 8.221652 48 H 2.676179 8.048935 6.776282 8.410574 6.060069 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171463 4.712192 2.412097 0.000000 40 H 4.931214 6.132753 6.056461 4.951067 0.000000 41 H 4.521623 6.288711 4.768495 2.498557 4.300579 42 H 6.420176 7.187037 4.508447 5.357779 4.701715 43 H 6.815416 5.592396 6.667605 8.347271 9.354876 44 H 7.266354 8.338939 3.662966 4.661072 7.154607 45 H 8.031785 6.782177 7.433336 9.307396 11.178186 46 H 5.501022 4.869559 4.466242 6.052944 9.516962 47 H 9.758061 8.562470 8.810654 10.753759 13.285689 48 H 7.826464 7.161958 6.521063 8.117809 11.943935 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485517 7.610391 0.000000 44 H 5.807093 4.167826 9.291374 0.000000 45 H 11.654810 9.148502 2.249662 10.009564 0.000000 46 H 8.508380 8.075602 4.798840 7.533008 4.298456 47 H 13.207272 11.061230 4.700574 11.198729 2.451503 48 H 10.550653 10.212775 6.348172 9.066587 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011634502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 645. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000443 -0.000003265 -0.000002245 2 9 0.000000331 -0.000002304 -0.000000777 3 9 -0.000000171 0.000001407 -0.000000197 4 8 -0.000000252 0.000001435 0.000000522 5 7 -0.000000117 -0.000001077 0.000002969 6 7 0.000000249 -0.000000267 -0.000001412 7 7 -0.000000047 0.000000404 0.000003798 8 7 0.000000005 -0.000000986 0.000005274 9 7 -0.000000287 0.000002427 -0.000000022 10 6 0.000000049 0.000000061 0.000000187 11 6 0.000000123 -0.000000328 -0.000001664 12 6 0.000000114 -0.000001299 0.000001240 13 6 -0.000000053 0.000000438 -0.000000141 14 6 -0.000000010 0.000001051 -0.000002866 15 6 0.000000073 -0.000000983 -0.000001434 16 6 0.000000019 -0.000000847 -0.000000309 17 6 -0.000000217 0.000001995 0.000000372 18 6 0.000000117 -0.000001256 -0.000001521 19 6 0.000000123 -0.000000468 -0.000000483 20 6 -0.000000394 0.000002311 0.000000305 21 6 0.000000160 -0.000001893 0.000003787 22 6 0.000000437 -0.000002703 -0.000001790 23 6 -0.000000040 0.000001144 -0.000000211 24 6 0.000000126 -0.000000450 -0.000001169 25 6 -0.000000377 0.000000144 0.000005139 26 6 0.000000256 -0.000001346 -0.000001284 27 6 -0.000000114 0.000001228 -0.000000750 28 6 0.000000119 -0.000000630 -0.000001020 29 6 -0.000000199 0.000001976 -0.000000424 30 6 -0.000000079 0.000001057 -0.000000563 31 6 -0.000000279 0.000001807 -0.000000236 32 1 0.000000241 -0.000001358 -0.000002133 33 1 0.000000102 -0.000001489 0.000001446 34 1 0.000000267 -0.000002532 0.000000897 35 1 -0.000000155 0.000002080 -0.000002444 36 1 -0.000000083 0.000001580 -0.000002916 37 1 0.000000058 0.000000721 -0.000004101 38 1 -0.000000212 0.000001596 0.000001813 39 1 -0.000000380 0.000002938 0.000000661 40 1 0.000000188 -0.000001452 -0.000000846 41 1 -0.000000443 0.000003571 0.000000536 42 1 0.000000202 -0.000003042 0.000003454 43 1 0.000000513 -0.000003809 -0.000002032 44 1 -0.000000367 0.000001188 0.000006075 45 1 0.000000380 -0.000002639 -0.000001610 46 1 -0.000000215 0.000001932 -0.000000656 47 1 0.000000192 -0.000001333 -0.000001090 48 1 -0.000000393 0.000003268 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000026 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 DE= -9.09D-12 DEPred=-8.07D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.32D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00215 0.00307 0.00353 0.00504 Eigenvalues --- 0.00524 0.00983 0.01229 0.01338 0.01493 Eigenvalues --- 0.01788 0.01796 0.01879 0.02048 0.02061 Eigenvalues --- 0.02125 0.02130 0.02151 0.02162 0.02170 Eigenvalues --- 0.02173 0.02186 0.02202 0.02209 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02404 Eigenvalues --- 0.02460 0.02505 0.02671 0.02967 0.03839 Eigenvalues --- 0.04703 0.04902 0.05000 0.05289 0.05545 Eigenvalues --- 0.05595 0.05682 0.05833 0.05976 0.06311 Eigenvalues --- 0.06744 0.07980 0.08876 0.09333 0.12353 Eigenvalues --- 0.14492 0.15155 0.15530 0.15941 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16010 0.16016 Eigenvalues --- 0.16049 0.16094 0.16326 0.16663 0.16933 Eigenvalues --- 0.17764 0.18694 0.19670 0.21967 0.22099 Eigenvalues --- 0.22671 0.22764 0.23268 0.23606 0.24020 Eigenvalues --- 0.24093 0.24400 0.24572 0.24929 0.25000 Eigenvalues --- 0.25052 0.25495 0.25876 0.26351 0.26598 Eigenvalues --- 0.27578 0.28297 0.29313 0.30245 0.31710 Eigenvalues --- 0.32035 0.32867 0.33559 0.34446 0.34473 Eigenvalues --- 0.34510 0.34527 0.34740 0.34842 0.35151 Eigenvalues --- 0.35400 0.35419 0.35436 0.35478 0.35499 Eigenvalues --- 0.35567 0.35626 0.35886 0.35990 0.36455 Eigenvalues --- 0.37204 0.41104 0.41666 0.42217 0.42423 Eigenvalues --- 0.42875 0.43294 0.44363 0.45717 0.46038 Eigenvalues --- 0.46402 0.46776 0.47214 0.47541 0.47617 Eigenvalues --- 0.48035 0.48266 0.49615 0.50064 0.51946 Eigenvalues --- 0.52865 0.53866 0.55566 0.56417 0.61130 Eigenvalues --- 0.64415 0.66239 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.05144109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82204 0.17796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 -0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 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D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 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 0.000011 0.000004 NO Predicted change in Energy=-2.198639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714524 2.562695 2 9 0 -3.569184 -1.142761 1.731909 3 9 0 -7.010348 -1.112174 -1.438193 4 8 0 -0.873560 0.290267 -1.258487 5 7 0 -2.130708 2.040709 0.730745 6 7 0 1.550275 -1.017726 0.229858 7 7 0 -1.823371 2.743138 -0.382149 8 7 0 -3.484774 3.761558 0.751151 9 7 0 8.660957 0.929685 -1.670670 10 6 0 -1.561302 -0.209817 -0.138804 11 6 0 -0.886715 -1.562268 0.256170 12 6 0 -1.438141 0.801590 1.025625 13 6 0 -3.038211 -0.457604 -0.476237 14 6 0 -0.805312 -2.513700 -0.940741 15 6 0 0.478422 -1.383340 0.866204 16 6 0 -3.968979 -0.907489 0.461858 17 6 0 -3.519366 -0.242482 -1.770089 18 6 0 2.652167 -0.968562 1.055226 19 6 0 -5.304170 -1.134879 0.170780 20 6 0 -4.851007 -0.456605 -2.113588 21 6 0 -3.122137 2.659646 1.390301 22 6 0 2.404216 -1.316047 2.361011 23 6 0 -5.722420 -0.899779 -1.130722 24 6 0 3.948875 -0.565544 0.491437 25 6 0 -2.665693 3.762723 -0.326434 26 6 0 5.113807 -0.522477 1.273538 27 6 0 4.033863 -0.212307 -0.863930 28 6 0 6.325760 -0.139207 0.723651 29 6 0 5.240869 0.172592 -1.425713 30 6 0 6.396816 0.211583 -0.633208 31 6 0 7.644688 0.607353 -1.205045 32 1 0 -1.527031 -2.012009 1.020948 33 1 0 -0.380149 1.026611 1.182494 34 1 0 -1.859320 0.401278 1.947615 35 1 0 -0.152186 -2.100517 -1.710754 36 1 0 -1.796842 -2.677963 -1.370251 37 1 0 -0.403923 -3.479715 -0.623565 38 1 0 -1.072261 1.245528 -1.315181 39 1 0 -2.815628 0.095719 -2.522177 40 1 0 -5.989073 -1.482681 0.934840 41 1 0 -5.210884 -0.286115 -3.121960 42 1 0 -3.535527 2.282943 2.315546 43 1 0 3.087327 -1.361060 3.197084 44 1 0 -2.679999 4.529052 -1.089427 45 1 0 5.080896 -0.791493 2.324009 46 1 0 3.135424 -0.244004 -1.469686 47 1 0 7.219373 -0.110115 1.337853 48 1 0 5.294579 0.443801 -2.474760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611013 4.273457 6.297563 0.000000 5 N 5.075919 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336727 8.722132 3.130654 4.811918 7 N 5.930669 4.755767 6.548541 2.772488 1.351441 8 N 7.156480 5.002135 6.401263 4.786121 2.189802 9 N 9.352683 12.862696 15.805475 9.564819 11.111310 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841118 12 C 3.672594 2.969964 6.386108 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420112 2.919235 14 C 3.916173 4.081853 6.380769 2.822738 5.029233 15 C 1.749954 4.146136 7.839991 3.023760 4.306974 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260468 9.980078 4.400985 5.660115 19 C 6.536698 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959275 3.843807 6.111071 4.205489 1.342025 22 C 1.711993 6.008935 10.154286 5.140508 5.872914 23 C 7.497787 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641542 11.141223 5.201012 6.619000 25 C 7.072802 5.396003 6.623945 4.017265 2.090255 26 C 4.702404 8.717178 12.437699 6.551356 7.703736 27 C 4.977178 8.087673 11.095681 4.948843 6.754332 28 C 6.077504 9.996681 13.545184 7.479540 8.732923 29 C 6.294682 9.450809 12.318405 6.117847 7.904450 30 C 6.767070 10.331950 13.496383 7.297638 8.827499 31 C 8.191641 11.723461 14.757412 8.524315 10.067778 32 H 2.767164 2.330546 6.076499 3.305045 4.107696 33 H 3.270995 3.895893 7.443248 2.596930 2.072904 34 H 3.416334 2.313920 6.347229 3.356059 2.059650 35 H 4.384976 4.944200 6.934371 2.537868 5.198579 36 H 4.784385 3.888629 5.443983 3.110519 5.176052 37 H 3.821408 4.585683 7.064964 3.851811 5.940625 38 H 5.208257 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938230 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453891 42 H 5.866809 3.475229 6.139361 4.881654 2.131617 43 H 2.446111 6.819349 11.113540 6.186082 6.699459 44 H 8.005962 6.396879 7.120182 4.610760 3.131548 45 H 4.433125 8.677434 12.667090 7.032782 7.909936 46 H 4.909745 7.483966 10.182897 4.049938 6.147679 47 H 6.775523 10.845027 14.532567 8.508634 9.613462 48 H 7.118557 9.938790 12.446154 6.288786 8.243802 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717744 12.704468 0.000000 10 C 3.235822 2.974533 4.501509 10.399022 0.000000 11 C 2.497227 4.452112 5.944581 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453621 1.547259 13 C 4.676164 3.424827 4.416699 11.841528 1.535095 14 C 3.026058 5.383569 7.029999 10.099502 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939791 2.577683 17 C 5.504731 3.703607 4.731827 12.236999 2.548759 18 C 1.377612 5.989425 7.754260 6.865815 4.444629 19 C 6.855701 5.240297 5.255676 14.236508 3.867899 20 C 6.839811 4.733161 5.278846 13.590112 3.844845 21 C 6.058146 2.198942 1.324473 12.296489 3.606687 22 C 2.315172 6.471043 7.940650 7.774611 4.816446 23 C 7.399810 5.388301 5.502415 14.509308 4.332995 24 C 2.454827 6.710392 8.605254 5.395751 5.557500 25 C 6.398167 1.323693 1.353545 11.752706 4.127464 26 C 3.746104 7.844105 9.620886 4.833157 6.830048 27 C 2.830774 6.578295 8.656211 4.833733 5.641958 28 C 4.880664 8.714301 10.557618 3.511189 7.934392 29 C 4.216427 7.589482 9.682782 3.511437 6.933391 30 C 5.073957 8.604840 10.590779 2.591975 7.984589 31 C 6.468516 9.740785 11.732035 1.163403 9.303488 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481115 2.160950 34 H 4.073033 3.303543 3.919835 11.137658 2.194401 35 H 2.799426 5.293303 7.178513 9.319615 2.833970 36 H 4.064471 5.510480 6.986908 11.066659 2.768335 37 H 3.257086 6.387254 7.988587 10.134658 3.502392 38 H 3.793042 1.917694 4.052203 9.744828 1.934180 39 H 5.279637 3.545860 4.959920 11.538308 2.710563 40 H 7.586498 6.078246 5.814404 15.074203 4.730544 41 H 7.581769 5.306428 5.862090 14.000442 4.714285 42 H 6.411700 3.228129 2.153186 12.902537 4.016872 43 H 3.359291 7.332824 8.684256 7.746477 5.836374 44 H 7.099471 2.103222 2.150451 11.912623 4.961053 45 H 4.111196 8.214975 9.827251 5.633538 7.107925 46 H 2.449447 5.890281 8.050073 5.652385 4.881767 47 H 5.847228 9.636944 11.397931 3.494361 8.904534 48 H 4.844670 7.767316 9.924266 3.495017 7.272346 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634879 4.922795 18 C 3.676229 4.457009 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834910 5.829556 20 C 4.749090 4.804724 2.442775 4.687735 6.175825 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583400 7.054602 5.333736 3.585148 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174340 6.688994 8.337945 6.626007 4.732209 27 C 5.223898 5.877179 7.086939 5.359097 4.123814 28 C 7.366372 7.826522 9.445902 7.698091 5.979929 29 C 6.586787 7.142400 8.357142 6.633828 5.509511 30 C 7.548997 8.030341 9.460031 7.706645 6.310261 31 C 8.923410 9.354753 10.760559 9.011843 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751534 39 H 3.766807 3.870739 2.131098 3.653954 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633717 5.711318 3.427793 5.397122 7.034029 42 H 5.103223 2.873558 3.943600 6.408219 5.626191 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362581 6.835317 8.594926 6.947807 4.863974 46 H 4.570995 5.313882 6.256703 4.578285 3.716735 47 H 8.305869 8.710984 10.422557 8.681289 6.876334 48 H 7.049162 7.596725 8.616381 6.950446 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826230 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160950 2.425645 0.000000 21 C 3.782010 4.309084 6.827793 4.543888 4.997724 22 C 6.662681 7.301188 1.373790 8.015557 8.567318 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925290 7.809834 1.470284 9.276088 9.178014 25 C 4.912315 4.342185 7.250771 5.585274 5.076637 26 C 9.127106 9.158261 2.511240 10.494063 10.524946 27 C 8.141651 7.607451 2.482774 9.440372 8.975647 28 C 10.326687 10.156570 3.780616 11.685560 11.535631 29 C 9.463129 8.776823 3.762801 10.745052 10.134842 30 C 10.483377 9.991463 4.273868 11.805610 11.364485 31 C 11.830071 11.210602 5.702421 13.137778 12.573776 32 H 2.737819 3.858823 4.307627 3.969751 4.826325 33 H 4.140019 4.492552 3.632059 5.471891 5.749144 34 H 2.893270 4.122075 4.798576 4.169402 5.116593 35 H 4.550986 3.846261 4.098336 5.569163 4.994361 36 H 3.348041 3.009739 5.347772 4.130041 3.849014 37 H 4.528147 4.636829 4.296965 5.490143 5.579957 38 H 4.022975 2.899904 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620218 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929848 3.401653 1.084155 42 H 3.715225 4.803171 7.102694 4.405636 5.371484 43 H 7.581467 8.341008 2.220580 8.923390 9.593665 44 H 5.798615 4.892380 7.953320 6.368243 5.533440 45 H 9.240200 9.540837 2.745886 10.611499 10.883341 46 H 7.392132 6.661567 2.670899 8.643584 8.015166 47 H 11.250884 11.180221 4.655769 12.619483 12.558924 48 H 9.811382 8.868663 4.630109 11.037419 10.191864 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823620 2.538609 9.812088 0.000000 25 C 2.091004 7.662913 5.632884 7.947032 0.000000 26 C 8.830081 3.025597 11.106153 1.403782 9.024604 27 C 8.033555 3.778126 9.784112 1.403217 7.808573 28 C 9.876273 4.409582 12.213755 2.425957 9.857686 29 C 9.168165 4.960033 11.019561 2.426841 8.752782 30 C 10.034843 5.219181 12.180251 2.803777 9.738264 31 C 11.263759 6.624105 13.452009 4.232348 10.818146 32 H 4.950267 4.211275 4.844381 5.688427 6.038172 33 H 3.198201 3.824871 6.132031 4.664008 3.871290 34 H 2.646796 4.614958 5.108077 6.065503 4.137734 35 H 6.410641 4.871330 5.727628 4.901478 6.527760 36 H 6.153627 5.781523 4.316188 6.398551 6.582317 37 H 7.009715 4.634090 5.932933 5.355602 7.593207 38 H 3.677139 5.671150 5.124485 5.635216 3.138935 39 H 4.687767 7.285971 3.372922 7.434893 4.276761 40 H 5.058225 8.515223 2.162735 9.990023 6.336397 41 H 5.779349 9.439993 2.145526 9.850680 5.539499 42 H 1.081145 6.945167 5.175808 8.213254 3.150622 43 H 7.614984 1.080595 9.826206 2.948837 8.471456 44 H 3.136752 8.480563 6.223362 8.508585 1.081491 45 H 8.948292 2.727846 11.342774 2.165836 9.368851 46 H 7.467783 4.044524 8.888551 2.147345 7.142398 47 H 10.706127 5.068221 13.198767 3.408811 10.746314 48 H 9.523119 5.902198 11.179710 3.409988 8.887997 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708898 5.020585 6.821942 6.255233 7.063165 34 H 7.066272 6.558268 8.293717 7.864117 8.652191 35 H 6.255149 4.669631 7.192833 5.859464 7.028252 36 H 7.706673 6.350822 8.763924 7.593294 8.719445 37 H 6.541376 5.516129 7.632996 6.771002 7.737946 38 H 6.935038 5.329298 7.797759 6.404610 7.571079 39 H 8.812806 7.054090 9.703379 8.131131 9.404825 40 H 11.149469 10.262001 12.389699 11.594126 12.599188 41 H 11.223881 9.516800 12.161598 10.598434 11.881931 42 H 9.152440 8.580851 10.278421 9.771169 10.565847 43 H 2.917169 4.325205 4.254204 5.325420 5.300666 44 H 9.583578 8.222364 10.304542 9.046103 10.061672 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382967 3.251868 0.000000 34 H 10.015383 2.606354 1.778875 0.000000 35 H 8.269192 3.059450 4.266355 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527015 1.776029 37 H 9.045572 2.473855 4.854831 4.877628 1.774130 38 H 8.740973 4.034335 2.601023 3.460932 3.492713 39 H 10.555321 4.319344 4.530199 4.581149 3.546235 40 H 13.958037 4.494154 6.149627 4.650793 6.438179 41 H 13.028376 5.806304 6.602088 6.116051 5.556436 42 H 11.840582 4.914942 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667219 5.397807 5.926897 44 H 11.045011 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867842 7.052019 6.736320 46 H 4.596554 5.573831 4.583424 6.086197 3.783270 47 H 2.676188 8.956407 7.685637 9.113506 8.221654 48 H 2.676179 8.048935 6.776261 8.410558 6.060075 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931221 6.132754 6.056464 4.951067 0.000000 41 H 4.521627 6.288715 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508446 5.357777 4.701719 43 H 6.815415 5.592395 6.667609 8.347276 9.354869 44 H 7.266354 8.338939 3.662965 4.661074 7.154618 45 H 8.031787 6.782180 7.433337 9.307403 11.178182 46 H 5.501026 4.869570 4.466228 6.052947 9.516959 47 H 9.758063 8.562477 8.810650 10.753764 13.285684 48 H 7.826468 7.161971 6.521047 8.117812 11.943932 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610392 0.000000 44 H 5.807099 4.167826 9.291375 0.000000 45 H 11.654815 9.148496 2.249664 10.009557 0.000000 46 H 8.508386 8.075583 4.798840 7.532982 4.298456 47 H 13.207278 11.061216 4.700576 11.198711 2.451502 48 H 10.550659 10.212750 6.348173 9.066550 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011876934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 436. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3040 1945. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000444 -0.000002918 -0.000002071 2 9 0.000000289 -0.000002323 -0.000000828 3 9 -0.000000171 0.000001407 -0.000000213 4 8 -0.000000240 0.000001519 0.000000647 5 7 0.000000211 -0.000000970 0.000002745 6 7 0.000000130 -0.000000081 -0.000001428 7 7 -0.000000457 0.000000187 0.000003918 8 7 -0.000000254 -0.000000965 0.000005125 9 7 -0.000000258 0.000002436 -0.000000035 10 6 -0.000000057 0.000000116 0.000000083 11 6 0.000000144 -0.000000405 -0.000001711 12 6 0.000000064 -0.000001222 0.000001360 13 6 -0.000000035 0.000000411 -0.000000021 14 6 -0.000000025 0.000001112 -0.000002832 15 6 0.000000180 -0.000001328 -0.000001612 16 6 0.000000129 -0.000000771 -0.000000351 17 6 -0.000000210 0.000001977 0.000000381 18 6 0.000000149 -0.000001149 -0.000001441 19 6 0.000000135 -0.000000493 -0.000000447 20 6 -0.000000289 0.000002353 0.000000263 21 6 0.000000204 -0.000002076 0.000003882 22 6 0.000000447 -0.000002961 -0.000001910 23 6 -0.000000147 0.000001101 -0.000000199 24 6 0.000000086 -0.000000425 -0.000001140 25 6 0.000000016 0.000000306 0.000005146 26 6 0.000000215 -0.000001353 -0.000001262 27 6 -0.000000127 0.000001200 -0.000000704 28 6 0.000000157 -0.000000573 -0.000001103 29 6 -0.000000145 0.000001981 -0.000000462 30 6 -0.000000082 0.000001037 -0.000000529 31 6 -0.000000308 0.000001782 -0.000000221 32 1 0.000000219 -0.000001335 -0.000002124 33 1 0.000000133 -0.000001525 0.000001431 34 1 0.000000284 -0.000002527 0.000000883 35 1 -0.000000152 0.000002075 -0.000002452 36 1 -0.000000092 0.000001576 -0.000002919 37 1 0.000000072 0.000000727 -0.000004093 38 1 -0.000000244 0.000001506 0.000001812 39 1 -0.000000397 0.000002948 0.000000641 40 1 0.000000181 -0.000001456 -0.000000837 41 1 -0.000000439 0.000003570 0.000000542 42 1 0.000000197 -0.000003061 0.000003491 43 1 0.000000542 -0.000003816 -0.000002016 44 1 -0.000000394 0.000001212 0.000006081 45 1 0.000000325 -0.000002653 -0.000001615 46 1 -0.000000222 0.000001930 -0.000000660 47 1 0.000000182 -0.000001331 -0.000001097 48 1 -0.000000390 0.000003249 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000038 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 DE= -3.14D-11 DEPred=-2.20D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 2.69D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00255 0.00312 0.00359 0.00491 Eigenvalues --- 0.00514 0.00985 0.01224 0.01339 0.01495 Eigenvalues --- 0.01789 0.01807 0.01896 0.02048 0.02062 Eigenvalues --- 0.02126 0.02132 0.02152 0.02162 0.02170 Eigenvalues --- 0.02173 0.02186 0.02202 0.02211 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02278 0.02422 Eigenvalues --- 0.02467 0.02506 0.02745 0.02964 0.03847 Eigenvalues --- 0.04702 0.04904 0.05034 0.05314 0.05542 Eigenvalues --- 0.05595 0.05683 0.05816 0.05986 0.06315 Eigenvalues --- 0.06750 0.07960 0.08879 0.09325 0.12331 Eigenvalues --- 0.14354 0.15196 0.15501 0.15944 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16022 Eigenvalues --- 0.16051 0.16095 0.16337 0.16735 0.16972 Eigenvalues --- 0.17778 0.18721 0.19732 0.21928 0.22083 Eigenvalues --- 0.22667 0.22775 0.23201 0.23615 0.23988 Eigenvalues --- 0.24118 0.24376 0.24563 0.24938 0.25006 Eigenvalues --- 0.25053 0.25496 0.25881 0.26413 0.26615 Eigenvalues --- 0.27566 0.28300 0.29330 0.30342 0.31747 Eigenvalues --- 0.32100 0.32902 0.33568 0.34443 0.34469 Eigenvalues --- 0.34519 0.34548 0.34731 0.34835 0.35124 Eigenvalues --- 0.35401 0.35422 0.35437 0.35477 0.35501 Eigenvalues --- 0.35570 0.35629 0.35905 0.35999 0.36439 Eigenvalues --- 0.37398 0.41099 0.41605 0.42236 0.42376 Eigenvalues --- 0.42892 0.43323 0.44362 0.45680 0.46068 Eigenvalues --- 0.46422 0.46805 0.47237 0.47542 0.47634 Eigenvalues --- 0.48103 0.48248 0.49792 0.50347 0.51873 Eigenvalues --- 0.52822 0.53837 0.55593 0.56451 0.61109 Eigenvalues --- 0.64428 0.66081 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.30777589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.50448444D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 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0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.055497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714481 2.562696 2 9 0 -3.569194 -1.142789 1.731892 3 9 0 -7.010333 -1.112190 -1.438237 4 8 0 -0.873560 0.290304 -1.258464 5 7 0 -2.130738 2.040708 0.730783 6 7 0 1.550281 -1.017714 0.229851 7 7 0 -1.823401 2.743156 -0.382097 8 7 0 -3.484823 3.761542 0.751207 9 7 0 8.660988 0.929592 -1.670699 10 6 0 -1.561306 -0.209801 -0.138793 11 6 0 -0.886710 -1.562251 0.256166 12 6 0 -1.438161 0.801591 1.025651 13 6 0 -3.038210 -0.457596 -0.476240 14 6 0 -0.805300 -2.513671 -0.940753 15 6 0 0.478427 -1.383320 0.866200 16 6 0 -3.968981 -0.907502 0.461841 17 6 0 -3.519357 -0.242460 -1.770093 18 6 0 2.652172 -0.968542 1.055219 19 6 0 -5.304168 -1.134901 0.170750 20 6 0 -4.850993 -0.456590 -2.113605 21 6 0 -3.122179 2.659624 1.390342 22 6 0 2.404219 -1.316011 2.361008 23 6 0 -5.722410 -0.899787 -1.130752 24 6 0 3.948884 -0.565540 0.491427 25 6 0 -2.665733 3.762732 -0.326372 26 6 0 5.113798 -0.522391 1.273549 27 6 0 4.033894 -0.212406 -0.863966 28 6 0 6.325757 -0.139145 0.723658 29 6 0 5.240906 0.172468 -1.425754 30 6 0 6.396836 0.211538 -0.633227 31 6 0 7.644714 0.607282 -1.205069 32 1 0 -1.527023 -2.012003 1.020941 33 1 0 -0.380172 1.026620 1.182529 34 1 0 -1.859341 0.401263 1.947633 35 1 0 -0.152178 -2.100477 -1.710764 36 1 0 -1.796830 -2.677937 -1.370264 37 1 0 -0.403904 -3.479686 -0.623587 38 1 0 -1.072271 1.245564 -1.315147 39 1 0 -2.815616 0.095758 -2.522171 40 1 0 -5.989074 -1.482720 0.934799 41 1 0 -5.210864 -0.286090 -3.121978 42 1 0 -3.535571 2.282902 2.315578 43 1 0 3.087330 -1.361022 3.197081 44 1 0 -2.680041 4.529073 -1.089353 45 1 0 5.080868 -0.791318 2.324043 46 1 0 3.135469 -0.244166 -1.469738 47 1 0 7.219356 -0.109988 1.337877 48 1 0 5.294634 0.443594 -2.474820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753077 4.678898 0.000000 4 O 4.610994 4.273457 6.297562 0.000000 5 N 5.075892 3.634010 6.201279 2.932834 0.000000 6 N 2.562361 5.336741 8.722130 3.130655 4.811942 7 N 5.930639 4.755767 6.548541 2.772490 1.351441 8 N 7.156452 5.002132 6.401261 4.786122 2.189802 9 N 9.352683 12.862727 15.805480 9.564843 11.111393 10 C 3.861503 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369640 2.392956 3.841117 12 C 3.672569 2.969965 6.386110 2.407773 1.449835 13 C 5.017652 2.372189 4.139045 2.420111 2.919234 14 C 3.916185 4.081845 6.380757 2.822742 5.029233 15 C 1.749954 4.146145 7.839992 3.023753 4.306977 16 C 5.229513 1.352117 3.591937 3.738425 3.484740 17 C 6.259407 3.616210 3.612958 2.746970 3.659987 18 C 2.538000 6.260483 9.980078 4.400978 5.660130 19 C 6.536704 2.333958 2.345283 4.868691 4.524244 20 C 7.405273 4.111171 2.355564 4.136314 4.661205 21 C 5.959248 3.843804 6.111071 4.205489 1.342025 22 C 1.711993 6.008948 10.154289 5.140492 5.872906 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641562 11.141223 5.201014 6.619035 25 C 7.072772 5.396002 6.623946 4.017268 2.090255 26 C 4.702401 8.717186 12.437693 6.551337 7.703725 27 C 4.977180 8.087710 11.095691 4.948884 6.754438 28 C 6.077502 9.996694 13.545180 7.479532 8.732933 29 C 6.294683 9.450847 12.318416 6.117889 7.904563 30 C 6.767069 10.331977 13.496387 7.297655 8.827565 31 C 8.191640 11.723490 14.757417 8.524337 10.067855 32 H 2.767168 2.330547 6.076505 3.305045 4.107691 33 H 3.270962 3.895895 7.443249 2.596929 2.072904 34 H 3.416313 2.313923 6.347233 3.356059 2.059650 35 H 4.384985 4.944193 6.934354 2.537873 5.198582 36 H 4.784395 3.888615 5.443969 3.110527 5.176051 37 H 3.821429 4.585677 7.064955 3.851813 5.940624 38 H 5.208234 4.606876 6.390206 0.977354 2.436891 39 H 6.469713 4.494322 4.497744 2.325164 3.851441 40 H 6.938240 2.570356 2.609896 5.841447 5.229046 41 H 8.360961 5.195101 2.599138 4.755746 5.453891 42 H 5.866785 3.475224 6.139360 4.881652 2.131617 43 H 2.446110 6.819363 11.113545 6.186066 6.699449 44 H 8.005932 6.396877 7.120182 4.610763 3.131548 45 H 4.433122 8.677428 12.667077 7.032743 7.909874 46 H 4.909749 7.484014 10.182915 4.050013 6.147835 47 H 6.775520 10.845033 14.532559 8.508614 9.613445 48 H 7.118559 9.938838 12.446172 6.288850 8.243957 6 7 8 9 10 6 N 0.000000 7 N 5.089240 0.000000 8 N 6.961708 2.254287 0.000000 9 N 7.613556 10.717832 12.704577 0.000000 10 C 3.235830 2.974533 4.501509 10.399050 0.000000 11 C 2.497226 4.452113 5.944580 10.053886 1.562112 12 C 3.588029 2.428959 3.609080 10.453683 1.547259 13 C 4.676168 3.424827 4.416697 11.841548 1.535095 14 C 3.026048 5.383573 7.029998 10.099480 2.553919 15 C 1.299030 4.887174 6.495397 8.873540 2.558842 16 C 5.525236 4.317761 4.702990 12.939813 2.577683 17 C 5.504728 3.703607 4.731826 12.237009 2.548758 18 C 1.377612 5.989436 7.754278 6.865815 4.444632 19 C 6.855706 5.240297 5.255673 14.236525 3.867899 20 C 6.839807 4.733161 5.278845 13.590118 3.844844 21 C 6.058171 2.198941 1.324473 12.296585 3.606685 22 C 2.315172 6.471030 7.940643 7.774610 4.816440 23 C 7.399810 5.388301 5.502413 14.509318 4.332995 24 C 2.454827 6.710424 8.605296 5.395751 5.557510 25 C 6.398190 1.323693 1.353545 11.752808 4.127465 26 C 3.746105 7.844087 9.620874 4.833157 6.830040 27 C 2.830775 6.578408 8.656336 4.833733 5.641999 28 C 4.880666 8.714306 10.557632 3.511189 7.934392 29 C 4.216429 7.589605 9.682921 3.511437 6.933433 30 C 5.073958 8.604908 10.590862 2.591975 7.984611 31 C 6.468517 9.740865 11.732134 1.163404 9.303514 32 H 3.329299 4.966679 6.102422 10.940451 2.143383 33 H 2.968762 2.734495 4.159891 9.481186 2.160950 34 H 4.073057 3.303543 3.919834 11.137718 2.194402 35 H 2.799416 5.293309 7.178515 9.319593 2.833970 36 H 4.064463 5.510484 6.986905 11.066638 2.768336 37 H 3.257070 6.387257 7.988585 10.134616 3.502392 38 H 3.793050 1.917697 4.052205 9.744875 1.934180 39 H 5.279631 3.545860 4.959920 11.538315 2.710562 40 H 7.586505 6.078246 5.814402 15.074222 4.730545 41 H 7.581762 5.306428 5.862090 14.000441 4.714285 42 H 6.411725 3.228128 2.153186 12.902632 4.016868 43 H 3.359291 7.332808 8.684247 7.746474 5.836368 44 H 7.099491 2.103222 2.150451 11.912731 4.961054 45 H 4.111196 8.214903 9.827177 5.633538 7.107897 46 H 2.449449 5.890454 8.050252 5.652385 4.881833 47 H 5.847230 9.636919 11.397911 3.494361 8.904524 48 H 4.844672 7.767490 9.924459 3.495017 7.272404 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070684 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157752 3.105469 1.395976 3.815223 4.491030 17 C 3.574690 3.638352 1.397083 3.634874 4.922792 18 C 3.676229 4.457025 5.914971 4.280823 2.221021 19 C 4.438903 4.407592 2.451919 4.834900 5.829560 20 C 4.749089 4.804724 2.442775 4.687728 6.175823 21 C 4.909981 2.534009 3.634314 6.129022 5.439163 22 C 3.914231 4.585989 6.197329 4.757839 2.438782 23 C 5.074091 5.089160 2.798008 5.178676 6.532381 24 C 4.942848 5.583430 7.054609 5.333725 3.585148 25 C 5.644442 3.478974 4.239383 6.575098 6.147343 26 C 6.174340 6.688987 8.337937 6.626014 4.732209 27 C 5.223899 5.877264 7.086967 5.359060 4.123816 28 C 7.366373 7.826532 9.445901 7.698092 5.979929 29 C 6.586789 7.142487 8.357172 6.633791 5.509513 30 C 7.548999 8.030393 9.460046 7.706627 6.310262 31 C 8.923411 9.354811 10.760577 9.011823 7.720642 32 H 1.094147 2.815001 2.634658 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150027 2.577803 34 H 2.768115 1.089819 2.828874 4.236817 3.133591 35 H 2.167496 4.190909 3.542920 1.090969 2.748221 36 H 2.172176 4.239831 2.696334 1.092974 3.443051 37 H 2.164168 4.703085 4.011771 1.093114 2.718956 38 H 3.222931 2.410461 2.733027 3.787254 3.751529 39 H 3.766807 3.870740 2.131099 3.653953 4.951712 40 H 5.147911 5.092852 3.427756 5.608214 6.468629 41 H 5.633716 5.711319 3.427793 5.397115 7.034025 42 H 5.103220 2.873556 3.943595 6.408212 5.626195 43 H 4.947976 5.465534 7.199424 5.796796 3.498554 44 H 6.490816 4.462021 5.036969 7.289512 6.982586 45 H 6.362581 6.835270 8.594904 6.947832 4.863973 46 H 4.570997 5.314006 6.256748 4.578225 3.716739 47 H 8.305870 8.710973 10.422548 8.681299 6.876334 48 H 7.049164 7.596841 8.616424 6.950395 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647970 6.826226 0.000000 19 C 1.385340 2.783679 8.007079 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782007 4.309083 6.827813 4.543886 4.997723 22 C 6.662687 7.301182 1.373790 8.015564 8.567314 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925302 7.809832 1.470284 9.276097 9.178012 25 C 4.912314 4.342185 7.250784 5.585274 5.076637 26 C 9.127106 9.158247 2.511239 10.494063 10.524933 27 C 8.141679 7.607469 2.482774 9.440394 8.975659 28 C 10.326692 10.156562 3.780616 11.685564 11.535622 29 C 9.463159 8.776842 3.762802 10.745075 10.134855 30 C 10.483396 9.991469 4.273868 11.805624 11.364487 31 C 11.830092 11.210611 5.702421 13.137794 12.573781 32 H 2.737823 3.858827 4.307628 3.969756 4.826331 33 H 4.140021 4.492552 3.632078 5.471893 5.749144 34 H 2.893273 4.122077 4.798595 4.169406 5.116596 35 H 4.550976 3.846250 4.098331 5.569150 4.994347 36 H 3.348028 3.009736 5.347768 4.130025 3.849006 37 H 4.528141 4.636825 4.296957 5.490134 5.579951 38 H 4.022973 2.899901 4.938864 5.077741 4.220617 39 H 3.352777 1.084096 6.620209 3.867717 2.148203 40 H 2.152984 3.867064 8.657368 1.083441 3.411882 41 H 3.843460 2.165800 8.929841 3.401653 1.084155 42 H 3.715221 4.803168 7.102715 4.405633 5.371482 43 H 7.581474 8.341002 2.220580 8.923399 9.593662 44 H 5.798614 4.892381 7.953331 6.368242 5.533440 45 H 9.240188 9.540811 2.745885 10.611489 10.883319 46 H 7.392173 6.661601 2.670900 8.643615 8.015190 47 H 11.250883 11.180205 4.655768 12.619481 12.558909 48 H 9.811423 8.868696 4.630110 11.037450 10.191887 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078043 8.854814 0.000000 24 C 7.823660 2.538608 9.812090 0.000000 25 C 2.091004 7.662901 5.632884 7.947069 0.000000 26 C 8.830072 3.025594 11.106147 1.403782 9.024585 27 C 8.033669 3.778127 9.784127 1.403217 7.808696 28 C 9.876288 4.409580 12.213752 2.425958 9.857693 29 C 9.168290 4.960033 11.019576 2.426842 8.752919 30 C 10.034919 5.219180 12.180258 2.803777 9.738341 31 C 11.263847 6.624104 13.452018 4.232348 10.818239 32 H 4.950261 4.211276 4.844387 5.688426 6.038169 33 H 3.198201 3.824861 6.132032 4.664045 3.871289 34 H 2.646796 4.614959 5.108081 6.065535 4.137734 35 H 6.410641 4.871333 5.727613 4.901468 6.527765 36 H 6.153621 5.781526 4.316175 6.398542 6.582319 37 H 7.009711 4.634097 5.932925 5.355583 7.593209 38 H 3.677140 5.671134 5.124483 5.635229 3.138938 39 H 4.687766 7.285959 3.372922 7.434887 4.276762 40 H 5.058224 8.515235 2.162735 9.990035 6.336396 41 H 5.779348 9.439987 2.145526 9.850673 5.539500 42 H 1.081145 6.945167 5.175806 8.213296 3.150622 43 H 7.614978 1.080595 9.826210 2.948836 8.471441 44 H 3.136752 8.480548 6.223362 8.508619 1.081491 45 H 8.948228 2.727842 11.342759 2.165836 9.368773 46 H 7.467945 4.044526 8.888575 2.147345 7.142581 47 H 10.706113 5.068218 13.198758 3.408811 10.746287 48 H 9.523288 5.902199 11.179734 3.409988 8.888192 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141272 8.078498 7.520844 8.394518 33 H 5.708890 5.020688 6.821954 6.255336 7.063226 34 H 7.066272 6.558345 8.293732 7.864197 8.652241 35 H 6.255157 4.669591 7.192835 5.859426 7.028235 36 H 7.706680 6.350789 8.763926 7.593262 8.719429 37 H 6.541389 5.516064 7.632996 6.770937 7.737913 38 H 6.935018 5.329368 7.797754 6.404684 7.571115 39 H 8.812787 7.054105 9.703365 8.131148 9.404827 40 H 11.149474 10.262024 12.389707 11.594150 12.599205 41 H 11.223865 9.516806 12.161584 10.598441 11.881927 42 H 9.152436 8.580960 10.278440 9.771287 10.565922 43 H 2.917165 4.325206 4.254200 5.325419 5.300664 44 H 9.583555 8.222491 10.304546 9.046247 10.061752 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383034 3.251862 0.000000 34 H 10.015440 2.606347 1.778875 0.000000 35 H 8.269173 3.059450 4.266363 4.749418 0.000000 36 H 9.998135 2.496823 4.716716 4.527010 1.776029 37 H 9.045534 2.473856 4.854834 4.877626 1.774130 38 H 8.741015 4.034334 2.601023 3.460933 3.492717 39 H 10.555326 4.319349 4.530198 4.581151 3.546227 40 H 13.958056 4.494159 6.149629 4.650798 6.438165 41 H 13.028374 5.806310 6.602088 6.116054 5.556422 42 H 11.840669 4.914933 3.580306 2.546703 6.846370 43 H 6.634976 5.143113 4.667207 5.397807 5.926901 44 H 11.045108 6.969108 4.766343 5.189957 7.122301 45 H 4.580832 6.844879 5.867786 7.051981 6.736344 46 H 4.596553 5.573828 4.583573 6.086306 3.783201 47 H 2.676188 8.956408 7.685625 9.113502 8.221665 48 H 2.676179 8.048932 6.776396 8.410662 6.060021 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822132 0.000000 39 H 3.171466 4.712194 2.412097 0.000000 40 H 4.931203 6.132745 6.056463 4.951067 0.000000 41 H 4.521622 6.288710 4.768495 2.498557 4.300578 42 H 6.420169 7.187033 4.508446 5.357775 4.701716 43 H 6.815418 5.592402 6.667591 8.347264 9.354883 44 H 7.266358 8.338942 3.662968 4.661076 7.154617 45 H 8.031809 6.782225 7.433284 9.307371 11.178177 46 H 5.500973 4.869469 4.466348 6.052981 9.516990 47 H 9.758073 8.562494 8.810627 10.753742 13.285687 48 H 7.826421 7.161881 6.521156 8.117844 11.943963 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485514 7.610391 0.000000 44 H 5.807101 4.167826 9.291357 0.000000 45 H 11.654790 9.148439 2.249656 10.009473 0.000000 46 H 8.508403 8.075733 4.798842 7.533170 4.298456 47 H 13.207259 11.061206 4.700571 11.198679 2.451503 48 H 10.550675 10.212909 6.348173 9.066758 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622980 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3001492450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 -0.000003155 -0.000002325 2 9 0.000000385 -0.000002301 -0.000000682 3 9 -0.000000217 0.000001420 -0.000000221 4 8 -0.000000193 0.000001602 0.000000562 5 7 -0.000000230 -0.000000842 0.000003222 6 7 0.000000050 -0.000000412 -0.000001215 7 7 0.000000044 0.000000473 0.000003368 8 7 0.000000292 -0.000001375 0.000005309 9 7 -0.000000435 0.000002392 0.000000065 10 6 0.000000085 -0.000000163 0.000000161 11 6 0.000000112 -0.000000232 -0.000001692 12 6 0.000000177 -0.000001522 0.000001145 13 6 -0.000000033 0.000000491 -0.000000037 14 6 -0.000000056 0.000001092 -0.000002826 15 6 0.000000209 -0.000000993 -0.000001561 16 6 0.000000064 -0.000000833 -0.000000367 17 6 -0.000000256 0.000002022 0.000000300 18 6 0.000000155 -0.000001045 -0.000001570 19 6 -0.000000104 -0.000000447 -0.000000703 20 6 -0.000000468 0.000002280 0.000000315 21 6 -0.000000161 -0.000001802 0.000003890 22 6 0.000000500 -0.000002878 -0.000001732 23 6 0.000000110 0.000001119 -0.000000046 24 6 0.000000144 -0.000000466 -0.000001227 25 6 -0.000000409 0.000000235 0.000005169 26 6 0.000000270 -0.000001326 -0.000001365 27 6 -0.000000142 0.000001210 -0.000000661 28 6 -0.000000013 -0.000000655 -0.000001029 29 6 -0.000000225 0.000001960 -0.000000344 30 6 -0.000000122 0.000001049 -0.000000540 31 6 -0.000000004 0.000001887 -0.000000413 32 1 0.000000255 -0.000001440 -0.000002093 33 1 0.000000111 -0.000001439 0.000001421 34 1 0.000000206 -0.000002514 0.000000943 35 1 -0.000000178 0.000002068 -0.000002409 36 1 -0.000000101 0.000001552 -0.000002936 37 1 0.000000078 0.000000710 -0.000004128 38 1 -0.000000199 0.000001617 0.000001774 39 1 -0.000000366 0.000002935 0.000000649 40 1 0.000000258 -0.000001443 -0.000000809 41 1 -0.000000418 0.000003575 0.000000545 42 1 0.000000237 -0.000003000 0.000003433 43 1 0.000000588 -0.000003789 -0.000001995 44 1 -0.000000362 0.000001164 0.000006081 45 1 0.000000360 -0.000002686 -0.000001557 46 1 -0.000000194 0.000001955 -0.000000661 47 1 0.000000225 -0.000001336 -0.000001067 48 1 -0.000000385 0.000003288 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 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 0.000000334 RMS 0.000000063 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 33 DE= 2.09D-11 DEPred=-1.06D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 1.59D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00207 0.00314 0.00353 0.00483 Eigenvalues --- 0.00539 0.00981 0.01196 0.01346 0.01494 Eigenvalues --- 0.01787 0.01806 0.01891 0.02047 0.02061 Eigenvalues --- 0.02126 0.02133 0.02152 0.02163 0.02172 Eigenvalues --- 0.02174 0.02187 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02280 0.02414 Eigenvalues --- 0.02461 0.02505 0.02881 0.02965 0.03849 Eigenvalues --- 0.04691 0.04904 0.05008 0.05342 0.05542 Eigenvalues --- 0.05597 0.05685 0.05833 0.06025 0.06346 Eigenvalues --- 0.06762 0.07966 0.08902 0.09339 0.12347 Eigenvalues --- 0.14536 0.15150 0.15448 0.15950 0.15999 Eigenvalues --- 0.16002 0.16003 0.16008 0.16011 0.16020 Eigenvalues --- 0.16061 0.16096 0.16378 0.16687 0.16972 Eigenvalues --- 0.17791 0.18690 0.19729 0.21902 0.22056 Eigenvalues --- 0.22691 0.22764 0.23202 0.23616 0.24041 Eigenvalues --- 0.24203 0.24375 0.24597 0.24926 0.25005 Eigenvalues --- 0.25065 0.25574 0.25875 0.26415 0.26616 Eigenvalues --- 0.27568 0.28279 0.29338 0.30265 0.31734 Eigenvalues --- 0.32234 0.32965 0.33719 0.34447 0.34478 Eigenvalues --- 0.34516 0.34580 0.34782 0.34843 0.35139 Eigenvalues --- 0.35400 0.35421 0.35443 0.35488 0.35501 Eigenvalues --- 0.35579 0.35669 0.35890 0.36020 0.36404 Eigenvalues --- 0.37361 0.41082 0.41571 0.42175 0.42427 Eigenvalues --- 0.42911 0.43448 0.44442 0.45916 0.46082 Eigenvalues --- 0.46476 0.46798 0.47265 0.47550 0.47655 Eigenvalues --- 0.48062 0.48271 0.49740 0.50497 0.51982 Eigenvalues --- 0.52876 0.53989 0.55638 0.56462 0.61094 Eigenvalues --- 0.64431 0.66314 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.79507771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28439 0.71561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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-0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00231 0.00000 0.00001 0.00000 0.00001 0.00232 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00001 0.00000 0.00001 -3.13962 D105 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13966 0.00000 -0.00000 -0.00000 -0.00001 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.262298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714490 2.562702 2 9 0 -3.569191 -1.142775 1.731901 3 9 0 -7.010336 -1.112189 -1.438222 4 8 0 -0.873558 0.290287 -1.258471 5 7 0 -2.130728 2.040710 0.730763 6 7 0 1.550279 -1.017718 0.229858 7 7 0 -1.823390 2.743147 -0.382125 8 7 0 -3.484807 3.761549 0.751172 9 7 0 8.660973 0.929632 -1.670690 10 6 0 -1.561304 -0.209808 -0.138796 11 6 0 -0.886711 -1.562257 0.256174 12 6 0 -1.438154 0.801593 1.025640 13 6 0 -3.038209 -0.457600 -0.476238 14 6 0 -0.805305 -2.513685 -0.940740 15 6 0 0.478426 -1.383326 0.866206 16 6 0 -3.968980 -0.907497 0.461849 17 6 0 -3.519359 -0.242473 -1.770092 18 6 0 2.652171 -0.968549 1.055225 19 6 0 -5.304168 -1.134893 0.170762 20 6 0 -4.850996 -0.456602 -2.113600 21 6 0 -3.122166 2.659636 1.390317 22 6 0 2.404219 -1.316021 2.361013 23 6 0 -5.722412 -0.899787 -1.130742 24 6 0 3.948881 -0.565542 0.491432 25 6 0 -2.665719 3.762727 -0.326408 26 6 0 5.113810 -0.522456 1.273537 27 6 0 4.033875 -0.212336 -0.863943 28 6 0 6.325765 -0.139200 0.723646 29 6 0 5.240884 0.172549 -1.425730 30 6 0 6.396827 0.211557 -0.633220 31 6 0 7.644702 0.607312 -1.205062 32 1 0 -1.527026 -2.012002 1.020951 33 1 0 -0.380165 1.026621 1.182515 34 1 0 -1.859335 0.401275 1.947626 35 1 0 -0.152183 -2.100497 -1.710753 36 1 0 -1.796835 -2.677952 -1.370248 37 1 0 -0.403911 -3.479698 -0.623568 38 1 0 -1.072265 1.245548 -1.315161 39 1 0 -2.815618 0.095737 -2.522174 40 1 0 -5.989074 -1.482704 0.934815 41 1 0 -5.210868 -0.286108 -3.121973 42 1 0 -3.535558 2.282924 2.315558 43 1 0 3.087330 -1.361029 3.197086 44 1 0 -2.680026 4.529060 -1.089396 45 1 0 5.080893 -0.791447 2.324015 46 1 0 3.135438 -0.244048 -1.469702 47 1 0 7.219375 -0.110094 1.337852 48 1 0 5.294599 0.443732 -2.474782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.611000 4.273456 6.297563 0.000000 5 N 5.075903 3.634010 6.201278 2.932833 0.000000 6 N 2.562361 5.336736 8.722130 3.130653 4.811933 7 N 5.930651 4.755767 6.548539 2.772488 1.351441 8 N 7.156464 5.002133 6.401259 4.786120 2.189802 9 N 9.352683 12.862715 15.805475 9.564830 11.111359 10 C 3.861508 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392956 3.841117 12 C 3.672580 2.969965 6.386109 2.407773 1.449835 13 C 5.017655 2.372189 4.139045 2.420111 2.919234 14 C 3.916181 4.081846 6.380760 2.822741 5.029233 15 C 1.749954 4.146142 7.839991 3.023755 4.306977 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260479 9.980078 4.400980 5.660127 19 C 6.536704 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959260 3.843805 6.111069 4.205488 1.342025 22 C 1.711993 6.008946 10.154289 5.140498 5.872913 23 C 7.497791 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641556 11.141222 5.201012 6.619024 25 C 7.072784 5.396002 6.623944 4.017265 2.090255 26 C 4.702402 8.717190 12.437698 6.551350 7.703749 27 C 4.977179 8.087690 11.095681 4.948856 6.754378 28 C 6.077503 9.996695 13.545183 7.479539 8.732945 29 C 6.294682 9.450827 12.318405 6.117862 7.904502 30 C 6.767069 10.331966 13.496383 7.297646 8.827539 31 C 8.191640 11.723479 14.757412 8.524325 10.067824 32 H 2.767167 2.330546 6.076503 3.305045 4.107693 33 H 3.270975 3.895894 7.443248 2.596928 2.072904 34 H 3.416323 2.313922 6.347232 3.356059 2.059650 35 H 4.384982 4.944193 6.934357 2.537871 5.198580 36 H 4.784391 3.888617 5.443972 3.110526 5.176051 37 H 3.821421 4.585678 7.064957 3.851813 5.940625 38 H 5.208241 4.606876 6.390208 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325164 3.851440 40 H 6.938238 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866797 3.475226 6.139359 4.881653 2.131617 43 H 2.446111 6.819361 11.113545 6.186071 6.699456 44 H 8.005944 6.396878 7.120180 4.610761 3.131548 45 H 4.433123 8.677441 12.667088 7.032769 7.909933 46 H 4.909747 7.483985 10.182898 4.049961 6.147737 47 H 6.775521 10.845039 14.532566 8.508629 9.613477 48 H 7.118558 9.938811 12.446155 6.288809 8.243866 6 7 8 9 10 6 N 0.000000 7 N 5.089232 0.000000 8 N 6.961699 2.254286 0.000000 9 N 7.613555 10.717795 12.704532 0.000000 10 C 3.235827 2.974532 4.501508 10.399037 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588022 2.428959 3.609079 10.453658 1.547259 13 C 4.676166 3.424825 4.416696 11.841537 1.535095 14 C 3.026052 5.383571 7.029997 10.099489 2.553918 15 C 1.299030 4.887174 6.495397 8.873539 2.558842 16 C 5.525233 4.317760 4.702990 12.939803 2.577683 17 C 5.504728 3.703605 4.731824 12.237001 2.548759 18 C 1.377612 5.989434 7.754274 6.865815 4.444631 19 C 6.855704 5.240296 5.255673 14.236516 3.867899 20 C 6.839807 4.733159 5.278843 13.590111 3.844844 21 C 6.058163 2.198941 1.324473 12.296546 3.606686 22 C 2.315172 6.471038 7.940651 7.774610 4.816443 23 C 7.399809 5.388299 5.502411 14.509311 4.332995 24 C 2.454827 6.710413 8.605283 5.395751 5.557506 25 C 6.398181 1.323693 1.353545 11.752765 4.127464 26 C 3.746104 7.844114 9.620903 4.833157 6.830049 27 C 2.830775 6.578342 8.656265 4.833733 5.641974 28 C 4.880665 8.714321 10.557647 3.511189 7.934397 29 C 4.216428 7.589536 9.682846 3.511437 6.933409 30 C 5.073957 8.604881 10.590829 2.591975 7.984601 31 C 6.468516 9.740831 11.732094 1.163403 9.303502 32 H 3.329300 4.966679 6.102424 10.940451 2.143384 33 H 2.968752 2.734495 4.159891 9.481158 2.160950 34 H 4.073050 3.303543 3.919835 11.137695 2.194402 35 H 2.799421 5.293305 7.178512 9.319603 2.833969 36 H 4.064467 5.510482 6.986905 11.066647 2.768336 37 H 3.257076 6.387255 7.988585 10.134633 3.502392 38 H 3.793045 1.917694 4.052203 9.744852 1.934180 39 H 5.279632 3.545857 4.959917 11.538308 2.710563 40 H 7.586502 6.078245 5.814402 15.074213 4.730544 41 H 7.581763 5.306426 5.862087 14.000436 4.714285 42 H 6.411718 3.228129 2.153186 12.902595 4.016870 43 H 3.359291 7.332816 8.684255 7.746475 5.836371 44 H 7.099483 2.103222 2.150451 11.912684 4.961053 45 H 4.111195 8.214967 9.827248 5.633538 7.107920 46 H 2.449448 5.890343 8.050138 5.652385 4.881790 47 H 5.847229 9.636956 11.397953 3.494361 8.904536 48 H 4.844672 7.767387 9.924346 3.495017 7.272369 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815224 4.491029 17 C 3.574690 3.638352 1.397083 3.634875 4.922793 18 C 3.676229 4.457021 5.914970 4.280825 2.221021 19 C 4.438903 4.407592 2.451919 4.834902 5.829559 20 C 4.749089 4.804724 2.442775 4.687729 6.175824 21 C 4.909981 2.534010 3.634314 6.129022 5.439162 22 C 3.914231 4.585995 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178678 6.532381 24 C 4.942848 5.583421 7.054606 5.333729 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174339 6.689005 8.337945 6.626004 4.732208 27 C 5.223898 5.877217 7.086949 5.359082 4.123815 28 C 7.366372 7.826541 9.445905 7.698086 5.979929 29 C 6.586788 7.142441 8.357153 6.633813 5.509512 30 C 7.548998 8.030373 9.460038 7.706634 6.310262 31 C 8.923410 9.354788 10.760568 9.011832 7.720641 32 H 1.094147 2.815003 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828874 4.236817 3.133591 35 H 2.167495 4.190907 3.542921 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718956 38 H 3.222932 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653953 4.951714 40 H 5.147911 5.092851 3.427756 5.608216 6.468627 41 H 5.633716 5.711318 3.427793 5.397116 7.034026 42 H 5.103221 2.873557 3.943596 6.408214 5.626195 43 H 4.947976 5.465540 7.199426 5.796795 3.498554 44 H 6.490815 4.462021 5.036968 7.289509 6.982586 45 H 6.362580 6.835315 8.594922 6.947809 4.863973 46 H 4.570997 5.313930 6.256717 4.578265 3.716737 47 H 8.305868 8.710997 10.422559 8.681286 6.876334 48 H 7.049164 7.596775 8.616395 6.950426 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826227 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782008 4.309082 6.827809 4.543886 4.997722 22 C 6.662687 7.301185 1.373790 8.015563 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809831 1.470284 9.276094 9.178011 25 C 4.912313 4.342183 7.250781 5.585273 5.076635 26 C 9.127112 9.158256 2.511239 10.494068 10.524941 27 C 8.141662 7.607453 2.482774 9.440380 8.975647 28 C 10.326694 10.156567 3.780616 11.685566 11.535627 29 C 9.463142 8.776826 3.762802 10.745060 10.134842 30 C 10.483388 9.991464 4.273868 11.805618 11.364483 31 C 11.830083 11.210604 5.702420 13.137786 12.573775 32 H 2.737822 3.858827 4.307628 3.969754 4.826330 33 H 4.140020 4.492552 3.632074 5.471892 5.749143 34 H 2.893271 4.122076 4.798592 4.169405 5.116594 35 H 4.550977 3.846251 4.098334 5.569151 4.994349 36 H 3.348030 3.009737 5.347769 4.130028 3.849008 37 H 4.528142 4.636826 4.296958 5.490136 5.579953 38 H 4.022974 2.899902 4.938864 5.077742 4.220618 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657365 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715222 4.803168 7.102711 4.405633 5.371481 43 H 7.581473 8.341005 2.220580 8.923398 9.593664 44 H 5.798613 4.892378 7.953328 6.368241 5.533437 45 H 9.240202 9.540828 2.745885 10.611501 10.883334 46 H 7.392146 6.661573 2.670899 8.643592 8.015168 47 H 11.250891 11.180217 4.655768 12.619487 12.558919 48 H 9.811397 8.868670 4.630109 11.037428 10.191866 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078042 8.854814 0.000000 24 C 7.823648 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632882 7.947056 0.000000 26 C 8.830098 3.025596 11.106153 1.403782 9.024615 27 C 8.033606 3.778126 9.784115 1.403217 7.808625 28 C 9.876302 4.409581 12.213755 2.425957 9.857709 29 C 9.168223 4.960033 11.019564 2.426841 8.752842 30 C 10.034890 5.219180 12.180253 2.803777 9.738310 31 C 11.263812 6.624104 13.452011 4.232348 10.818200 32 H 4.950263 4.211276 4.844385 5.688426 6.038170 33 H 3.198201 3.824869 6.132031 4.664034 3.871290 34 H 2.646796 4.614963 5.108079 6.065526 4.137734 35 H 6.410640 4.871332 5.727615 4.901472 6.527761 36 H 6.153622 5.781524 4.316177 6.398545 6.582317 37 H 7.009712 4.634093 5.932927 5.355589 7.593208 38 H 3.677139 5.671140 5.124484 5.635223 3.138936 39 H 4.687764 7.285964 3.372922 7.434887 4.276759 40 H 5.058223 8.515233 2.162735 9.990031 6.336396 41 H 5.779346 9.439990 2.145526 9.850674 5.539497 42 H 1.081145 6.945173 5.175805 8.213283 3.150622 43 H 7.614985 1.080595 9.826210 2.948836 8.471450 44 H 3.136753 8.480557 6.223360 8.508607 1.081491 45 H 8.948292 2.727843 11.342772 2.165836 9.368844 46 H 7.467844 4.044525 8.888555 2.147345 7.142464 47 H 10.706149 5.068219 13.198766 3.408811 10.746329 48 H 9.523190 5.902198 11.179714 3.409988 8.888076 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078496 7.520845 8.394518 33 H 5.708912 5.020632 6.821964 6.255283 7.063203 34 H 7.066287 6.558304 8.293739 7.864156 8.652223 35 H 6.255148 4.669616 7.192829 5.859449 7.028243 36 H 7.706671 6.350810 8.763920 7.593281 8.719436 37 H 6.541370 5.516102 7.632985 6.770974 7.737925 38 H 6.935035 5.329323 7.797763 6.404639 7.571097 39 H 8.812797 7.054090 9.703372 8.131132 9.404823 40 H 11.149476 10.262010 12.389708 11.594136 12.599198 41 H 11.223873 9.516796 12.161590 10.598430 11.881924 42 H 9.152460 8.580901 10.278452 9.771226 10.565895 43 H 2.917167 4.325205 4.254202 5.325419 5.300664 44 H 9.583587 8.222416 10.304564 9.046166 10.061719 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383008 3.251864 0.000000 34 H 10.015418 2.606350 1.778875 0.000000 35 H 8.269182 3.059450 4.266361 4.749417 0.000000 36 H 9.998143 2.496823 4.716716 4.527011 1.776029 37 H 9.045549 2.473856 4.854834 4.877627 1.774130 38 H 8.740994 4.034335 2.601022 3.460932 3.492715 39 H 10.555320 4.319348 4.530198 4.581150 3.546228 40 H 13.958047 4.494157 6.149628 4.650796 6.438167 41 H 13.028370 5.806309 6.602088 6.116052 5.556424 42 H 11.840636 4.914936 3.580306 2.546704 6.846371 43 H 6.634976 5.143113 4.667214 5.397811 5.926900 44 H 11.045066 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867840 7.052022 6.736323 46 H 4.596554 5.573831 4.583483 6.086241 3.783248 47 H 2.676188 8.956406 7.685653 9.113523 8.221652 48 H 2.676179 8.048934 6.776320 8.410604 6.060055 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171466 4.712194 2.412099 0.000000 40 H 4.931207 6.132747 6.056464 4.951067 0.000000 41 H 4.521623 6.288711 4.768497 2.498557 4.300578 42 H 6.420172 7.187036 4.508445 5.357774 4.701717 43 H 6.815417 5.592398 6.667597 8.347269 9.354880 44 H 7.266356 8.338940 3.662966 4.661072 7.154617 45 H 8.031789 6.782183 7.433324 9.307390 11.178188 46 H 5.501009 4.869535 4.466268 6.052951 9.516969 47 H 9.758061 8.562470 8.810649 10.753755 13.285693 48 H 7.826451 7.161935 6.521088 8.117817 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485517 7.610397 0.000000 44 H 5.807097 4.167826 9.291366 0.000000 45 H 11.654805 9.148500 2.249660 10.009547 0.000000 46 H 8.508384 8.075641 4.798841 7.533048 4.298456 47 H 13.207269 11.061241 4.700573 11.198724 2.451503 48 H 10.550656 10.212818 6.348172 9.066633 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006975811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2309 2054. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3086 2005. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003274 -0.000002187 2 9 0.000000332 -0.000002310 -0.000000739 3 9 -0.000000166 0.000001416 -0.000000207 4 8 -0.000000198 0.000001462 0.000000561 5 7 -0.000000170 -0.000001022 0.000003061 6 7 0.000000157 -0.000000323 -0.000001386 7 7 0.000000021 0.000000447 0.000003668 8 7 0.000000024 -0.000001207 0.000005384 9 7 -0.000000311 0.000002416 -0.000000010 10 6 0.000000019 0.000000032 0.000000107 11 6 0.000000058 -0.000000319 -0.000001698 12 6 0.000000132 -0.000001427 0.000001283 13 6 -0.000000063 0.000000436 -0.000000038 14 6 -0.000000014 0.000001078 -0.000002867 15 6 0.000000150 -0.000000944 -0.000001549 16 6 0.000000077 -0.000000795 -0.000000426 17 6 -0.000000223 0.000001990 0.000000366 18 6 0.000000143 -0.000001227 -0.000001486 19 6 0.000000090 -0.000000480 -0.000000485 20 6 -0.000000325 0.000002337 0.000000273 21 6 0.000000035 -0.000001781 0.000003826 22 6 0.000000411 -0.000002730 -0.000001796 23 6 -0.000000122 0.000001106 -0.000000157 24 6 0.000000118 -0.000000452 -0.000001171 25 6 -0.000000358 0.000000200 0.000005101 26 6 0.000000222 -0.000001343 -0.000001275 27 6 -0.000000127 0.000001225 -0.000000770 28 6 0.000000087 -0.000000624 -0.000000944 29 6 -0.000000240 0.000001952 -0.000000441 30 6 -0.000000119 0.000001061 -0.000000590 31 6 -0.000000148 0.000001841 -0.000000298 32 1 0.000000245 -0.000001367 -0.000002120 33 1 0.000000123 -0.000001482 0.000001434 34 1 0.000000261 -0.000002492 0.000000877 35 1 -0.000000163 0.000002070 -0.000002429 36 1 -0.000000069 0.000001574 -0.000002905 37 1 0.000000069 0.000000720 -0.000004104 38 1 -0.000000246 0.000001571 0.000001795 39 1 -0.000000376 0.000002943 0.000000654 40 1 0.000000204 -0.000001453 -0.000000828 41 1 -0.000000450 0.000003573 0.000000525 42 1 0.000000258 -0.000003010 0.000003390 43 1 0.000000518 -0.000003801 -0.000002017 44 1 -0.000000362 0.000001187 0.000006069 45 1 0.000000394 -0.000002629 -0.000001603 46 1 -0.000000201 0.000001917 -0.000000642 47 1 0.000000210 -0.000001324 -0.000001076 48 1 -0.000000385 0.000003261 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000029 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 34 DE= 4.55D-11 DEPred=-2.26D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00244 0.00299 0.00371 0.00462 Eigenvalues --- 0.00509 0.00989 0.01196 0.01343 0.01495 Eigenvalues --- 0.01788 0.01815 0.01892 0.02048 0.02062 Eigenvalues --- 0.02126 0.02132 0.02150 0.02164 0.02171 Eigenvalues --- 0.02174 0.02186 0.02202 0.02212 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02426 Eigenvalues --- 0.02462 0.02506 0.02786 0.02966 0.03852 Eigenvalues --- 0.04737 0.04912 0.05107 0.05366 0.05547 Eigenvalues --- 0.05595 0.05685 0.05852 0.06015 0.06386 Eigenvalues --- 0.06771 0.08017 0.08886 0.09321 0.12275 Eigenvalues --- 0.14199 0.15240 0.15413 0.15944 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16023 Eigenvalues --- 0.16052 0.16093 0.16344 0.16826 0.17020 Eigenvalues --- 0.17748 0.18726 0.19834 0.21786 0.22043 Eigenvalues --- 0.22650 0.22745 0.23167 0.23580 0.23958 Eigenvalues --- 0.24172 0.24332 0.24586 0.24935 0.25006 Eigenvalues --- 0.25052 0.25569 0.25883 0.26474 0.26677 Eigenvalues --- 0.27546 0.28314 0.29338 0.30314 0.31751 Eigenvalues --- 0.32177 0.32932 0.33734 0.34447 0.34472 Eigenvalues --- 0.34522 0.34563 0.34795 0.34839 0.35132 Eigenvalues --- 0.35400 0.35427 0.35443 0.35477 0.35507 Eigenvalues --- 0.35566 0.35629 0.35902 0.35998 0.36420 Eigenvalues --- 0.37586 0.41152 0.41575 0.42220 0.42368 Eigenvalues --- 0.42954 0.43372 0.44303 0.45706 0.46118 Eigenvalues --- 0.46404 0.46820 0.47264 0.47541 0.47663 Eigenvalues --- 0.48097 0.48201 0.49859 0.50261 0.52102 Eigenvalues --- 0.52828 0.53937 0.55661 0.56509 0.61294 Eigenvalues --- 0.64455 0.66134 1.26815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.67939310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64277 0.35723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 -0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 0.00000 2.20556 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09561 0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92769 -0.00000 -0.00000 0.00001 0.00001 1.92769 D64 -1.24524 -0.00000 -0.00000 0.00001 0.00000 -1.24523 D65 -2.17225 0.00000 -0.00000 0.00001 0.00001 -2.17224 D66 0.93801 0.00000 -0.00000 0.00001 0.00000 0.93802 D67 -0.11003 0.00000 -0.00000 0.00001 0.00001 -0.11003 D68 3.00023 -0.00000 -0.00000 0.00001 0.00000 3.00023 D69 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 -0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 -0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.899519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714512 2.562691 2 9 0 -3.569184 -1.142774 1.731903 3 9 0 -7.010345 -1.112176 -1.438203 4 8 0 -0.873561 0.290280 -1.258481 5 7 0 -2.130718 2.040707 0.730759 6 7 0 1.550278 -1.017724 0.229853 7 7 0 -1.823381 2.743144 -0.382129 8 7 0 -3.484789 3.761551 0.751175 9 7 0 8.660970 0.929653 -1.670676 10 6 0 -1.561304 -0.209812 -0.138802 11 6 0 -0.886713 -1.562263 0.256164 12 6 0 -1.438147 0.801588 1.025633 13 6 0 -3.038211 -0.457601 -0.476238 14 6 0 -0.805308 -2.513689 -0.940751 15 6 0 0.478424 -1.383335 0.866199 16 6 0 -3.968979 -0.907494 0.461853 17 6 0 -3.519366 -0.242472 -1.770089 18 6 0 2.652168 -0.968556 1.055222 19 6 0 -5.304169 -1.134886 0.170772 20 6 0 -4.851006 -0.456596 -2.113591 21 6 0 -3.122150 2.659637 1.390318 22 6 0 2.404216 -1.316036 2.361008 23 6 0 -5.722418 -0.899779 -1.130729 24 6 0 3.948878 -0.565543 0.491433 25 6 0 -2.665707 3.762726 -0.326409 26 6 0 5.113800 -0.522433 1.273546 27 6 0 4.033878 -0.212355 -0.863946 28 6 0 6.325756 -0.139171 0.723658 29 6 0 5.240887 0.172535 -1.425730 30 6 0 6.396824 0.211567 -0.633213 31 6 0 7.644699 0.607328 -1.205051 32 1 0 -1.527028 -2.012009 1.020941 33 1 0 -0.380156 1.026612 1.182504 34 1 0 -1.859325 0.401270 1.947620 35 1 0 -0.152183 -2.100501 -1.710763 36 1 0 -1.796838 -2.677952 -1.370261 37 1 0 -0.403917 -3.479704 -0.623580 38 1 0 -1.072265 1.245542 -1.315169 39 1 0 -2.815627 0.095737 -2.522175 40 1 0 -5.989072 -1.482695 0.934829 41 1 0 -5.210882 -0.286100 -3.121963 42 1 0 -3.535540 2.282926 2.315560 43 1 0 3.087326 -1.361050 3.197082 44 1 0 -2.680014 4.529060 -1.089397 45 1 0 5.080879 -0.791406 2.324028 46 1 0 3.135446 -0.244085 -1.469711 47 1 0 7.219361 -0.110045 1.337870 48 1 0 5.294606 0.443704 -2.474786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753070 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075908 3.634010 6.201276 2.932834 0.000000 6 N 2.562360 5.336730 8.722132 3.130656 4.811926 7 N 5.930657 4.755767 6.548540 2.772488 1.351441 8 N 7.156468 5.002135 6.401260 4.786121 2.189801 9 N 9.352683 12.862705 15.805481 9.564830 11.111339 10 C 3.861511 2.898541 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392957 3.841117 12 C 3.672584 2.969963 6.386108 2.407773 1.449835 13 C 5.017654 2.372189 4.139045 2.420112 2.919235 14 C 3.916178 4.081850 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839991 3.023759 4.306975 16 C 5.229507 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746972 3.659986 18 C 2.538000 6.260470 9.980078 4.400984 5.660119 19 C 6.536697 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661203 21 C 5.959263 3.843806 6.111068 4.205489 1.342025 22 C 1.711993 6.008935 10.154285 5.140503 5.872909 23 C 7.497786 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641546 11.141224 5.201014 6.619011 25 C 7.072790 5.396003 6.623944 4.017266 2.090255 26 C 4.702403 8.717175 12.437696 6.551348 7.703723 27 C 4.977179 8.087686 11.095689 4.948864 6.754377 28 C 6.077503 9.996681 13.545183 7.479537 8.732918 29 C 6.294682 9.450822 12.318414 6.117868 7.904496 30 C 6.767070 10.331957 13.496388 7.297647 8.827521 31 C 8.191640 11.723469 14.757417 8.524325 10.067805 32 H 2.767165 2.330545 6.076500 3.305045 4.107695 33 H 3.270983 3.895893 7.443247 2.596929 2.072904 34 H 3.416324 2.313920 6.347229 3.356059 2.059650 35 H 4.384979 4.944197 6.934368 2.537869 5.198580 36 H 4.784388 3.888625 5.443981 3.110521 5.176052 37 H 3.821417 4.585681 7.064963 3.851811 5.940625 38 H 5.208248 4.606876 6.390209 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325165 3.851440 40 H 6.938229 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866798 3.475228 6.139358 4.881654 2.131617 43 H 2.446111 6.819349 11.113539 6.186077 6.699453 44 H 8.005951 6.396879 7.120181 4.610761 3.131548 45 H 4.433124 8.677423 12.667082 7.032764 7.909899 46 H 4.909747 7.483986 10.182910 4.049976 6.147750 47 H 6.775522 10.845022 14.532563 8.508624 9.613443 48 H 7.118558 9.938809 12.446168 6.288817 8.243869 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961691 2.254287 0.000000 9 N 7.613556 10.717776 12.704506 0.000000 10 C 3.235826 2.974533 4.501509 10.399033 0.000000 11 C 2.497227 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609079 10.453643 1.547259 13 C 4.676167 3.424827 4.416698 11.841537 1.535095 14 C 3.026055 5.383570 7.029998 10.099495 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317761 4.702992 12.939799 2.577683 17 C 5.504732 3.703606 4.731825 12.237007 2.548759 18 C 1.377612 5.989428 7.754264 6.865815 4.444630 19 C 6.855703 5.240296 5.255674 14.236515 3.867899 20 C 6.839812 4.733160 5.278844 13.590119 3.844845 21 C 6.058155 2.198942 1.324473 12.296522 3.606686 22 C 2.315172 6.471038 7.940645 7.774611 4.816443 23 C 7.399811 5.388300 5.502412 14.509315 4.332995 24 C 2.454827 6.710402 8.605267 5.395751 5.557503 25 C 6.398176 1.323693 1.353545 11.752743 4.127464 26 C 3.746105 7.844090 9.620870 4.833157 6.830042 27 C 2.830775 6.578344 8.656264 4.833733 5.641976 28 C 4.880665 8.714295 10.557613 3.511189 7.934390 29 C 4.216428 7.589533 9.682839 3.511437 6.933409 30 C 5.073958 8.604865 10.590807 2.591975 7.984597 31 C 6.468517 9.740813 11.732069 1.163403 9.303498 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968742 2.734494 4.159890 9.481139 2.160950 34 H 4.073041 3.303543 3.919835 11.137678 2.194401 35 H 2.799423 5.293304 7.178513 9.319609 2.833969 36 H 4.064469 5.510481 6.986907 11.066653 2.768336 37 H 3.257080 6.387255 7.988586 10.134644 3.502392 38 H 3.793046 1.917694 4.052204 9.744846 1.934180 39 H 5.279638 3.545859 4.959918 11.538316 2.710563 40 H 7.586500 6.078246 5.814403 15.074210 4.730544 41 H 7.581769 5.306427 5.862087 14.000448 4.714285 42 H 6.411709 3.228129 2.153186 12.902569 4.016871 43 H 3.359291 7.332817 8.684250 7.746476 5.836371 44 H 7.099479 2.103222 2.150451 11.912663 4.961053 45 H 4.111196 8.214934 9.827205 5.633538 7.107910 46 H 2.449448 5.890360 8.050154 5.652385 4.881798 47 H 5.847229 9.636923 11.397908 3.494361 8.904526 48 H 4.844671 7.767392 9.924350 3.495017 7.272372 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157751 3.105467 1.395976 3.815229 4.491026 17 C 3.574691 3.638351 1.397083 3.634879 4.922795 18 C 3.676229 4.457013 5.914970 4.280827 2.221021 19 C 4.438903 4.407590 2.451919 4.834908 5.829557 20 C 4.749090 4.804723 2.442775 4.687735 6.175825 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585990 6.197329 4.757838 2.438782 23 C 5.074091 5.089158 2.798008 5.178685 6.532380 24 C 4.942848 5.583409 7.054605 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688984 8.337940 6.626013 4.732209 27 C 5.223898 5.877214 7.086953 5.359082 4.123815 28 C 7.366373 7.826519 9.445900 7.698095 5.979929 29 C 6.586788 7.142435 8.357157 6.633813 5.509512 30 C 7.548998 8.030358 9.460037 7.706640 6.310262 31 C 8.923411 9.354772 10.760567 9.011837 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787252 3.751533 39 H 3.766808 3.870739 2.131098 3.653955 4.951717 40 H 5.147910 5.092850 3.427756 5.608222 6.468623 41 H 5.633717 5.711318 3.427793 5.397122 7.034029 42 H 5.103222 2.873558 3.943598 6.408217 5.626192 43 H 4.947976 5.465537 7.199424 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362581 6.835288 8.594914 6.947823 4.863974 46 H 4.570996 5.313937 6.256726 4.578258 3.716737 47 H 8.305869 8.710971 10.422551 8.681298 6.876334 48 H 7.049163 7.596774 8.616402 6.950424 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826230 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160950 2.425645 0.000000 21 C 3.782009 4.309082 6.827798 4.543886 4.997722 22 C 6.662680 7.301187 1.373790 8.015556 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809835 1.470284 9.276091 9.178016 25 C 4.912314 4.342183 7.250775 5.585273 5.076635 26 C 9.127103 9.158256 2.511240 10.494060 10.524941 27 C 8.141663 7.607463 2.482774 9.440383 8.975657 28 C 10.326685 10.156568 3.780616 11.685559 11.535629 29 C 9.463142 8.776836 3.762802 10.745063 10.134853 30 C 10.483384 9.991469 4.273868 11.805616 11.364490 31 C 11.830079 11.210610 5.702421 13.137784 12.573782 32 H 2.737820 3.858824 4.307627 3.969751 4.826327 33 H 4.140019 4.492552 3.632064 5.471891 5.749143 34 H 2.893270 4.122075 4.798580 4.169402 5.116593 35 H 4.550984 3.846259 4.098336 5.569160 4.994359 36 H 3.348038 3.009739 5.347771 4.130037 3.849014 37 H 4.528145 4.636829 4.296964 5.490141 5.579957 38 H 4.022975 2.899904 4.938865 5.077743 4.220620 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715223 4.803169 7.102699 4.405634 5.371481 43 H 7.581466 8.341006 2.220580 8.923390 9.593664 44 H 5.798615 4.892379 7.953323 6.368242 5.533438 45 H 9.240190 9.540825 2.745886 10.611490 10.883331 46 H 7.392152 6.661588 2.670899 8.643600 8.015183 47 H 11.250879 11.180215 4.655769 12.619478 12.558918 48 H 9.811401 8.868683 4.630109 11.037435 10.191881 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078042 8.854811 0.000000 24 C 7.823632 2.538609 9.812089 0.000000 25 C 2.091004 7.662908 5.632882 7.947044 0.000000 26 C 8.830067 3.025596 11.106150 1.403782 9.024587 27 C 8.033603 3.778126 9.784122 1.403217 7.808626 28 C 9.876269 4.409581 12.213754 2.425957 9.857679 29 C 9.168216 4.960034 11.019571 2.426841 8.752839 30 C 10.034868 5.219181 12.180256 2.803777 9.738291 31 C 11.263789 6.624105 13.452015 4.232348 10.818179 32 H 4.950265 4.211275 4.844382 5.688426 6.038171 33 H 3.198201 3.824866 6.132031 4.664019 3.871289 34 H 2.646796 4.614955 5.108077 6.065512 4.137734 35 H 6.410641 4.871332 5.727625 4.901476 6.527761 36 H 6.153625 5.781525 4.316186 6.398549 6.582317 37 H 7.009714 4.634094 5.932932 5.355597 7.593208 38 H 3.677140 5.671144 5.124485 5.635221 3.138936 39 H 4.687765 7.285968 3.372922 7.434894 4.276760 40 H 5.058223 8.515224 2.162735 9.990026 6.336396 41 H 5.779346 9.439992 2.145526 9.850681 5.539497 42 H 1.081145 6.945164 5.175805 8.213266 3.150622 43 H 7.614979 1.080595 9.826205 2.948837 8.471449 44 H 3.136752 8.480556 6.223361 8.508596 1.081491 45 H 8.948251 2.727844 11.342765 2.165836 9.368806 46 H 7.467856 4.044525 8.888566 2.147345 7.142482 47 H 10.706108 5.068220 13.198762 3.408811 10.746290 48 H 9.523191 5.902198 11.179726 3.409988 8.888082 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708886 5.020627 6.821938 6.255274 7.063185 34 H 7.066264 6.558299 8.293715 7.864148 8.652207 35 H 6.255157 4.669615 7.192838 5.859449 7.028248 36 H 7.706679 6.350809 8.763928 7.593282 8.719441 37 H 6.541387 5.516101 7.633001 6.770975 7.737935 38 H 6.935026 5.329330 7.797753 6.404643 7.571093 39 H 8.812801 7.054103 9.703376 8.131144 9.404831 40 H 11.149467 10.262011 12.389699 11.594136 12.599194 41 H 11.223877 9.516809 12.161595 10.598444 11.881935 42 H 9.152427 8.580896 10.278418 9.771217 10.565872 43 H 2.917168 4.325206 4.254202 5.325420 5.300665 44 H 9.583560 8.222420 10.304535 9.046165 10.061701 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382989 3.251867 0.000000 34 H 10.015401 2.606353 1.778875 0.000000 35 H 8.269187 3.059450 4.266357 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045560 2.473855 4.854832 4.877627 1.774130 38 H 8.740989 4.034335 2.601022 3.460932 3.492714 39 H 10.555329 4.319346 4.530198 4.581149 3.546235 40 H 13.958044 4.494154 6.149627 4.650794 6.438175 41 H 13.028381 5.806306 6.602088 6.116051 5.556435 42 H 11.840611 4.914940 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667214 5.397804 5.926900 44 H 11.045046 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844878 5.867808 7.051993 6.736335 46 H 4.596554 5.573829 4.583489 6.086245 3.783239 47 H 2.676188 8.956408 7.685622 9.113495 8.221663 48 H 2.676179 8.048934 6.776317 8.410601 6.060052 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171464 4.712196 2.412100 0.000000 40 H 4.931217 6.132752 6.056465 4.951067 0.000000 41 H 4.521627 6.288715 4.768499 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357775 4.701717 43 H 6.815417 5.592399 6.667602 8.347274 9.354870 44 H 7.266355 8.338939 3.662966 4.661073 7.154618 45 H 8.031801 6.782207 7.433310 9.307390 11.178174 46 H 5.501003 4.869524 4.466285 6.052969 9.516974 47 H 9.758072 8.562491 8.810635 10.753757 13.285681 48 H 7.826448 7.161931 6.521096 8.117833 11.943947 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610388 0.000000 44 H 5.807097 4.167826 9.291367 0.000000 45 H 11.654806 9.148458 2.249660 10.009510 0.000000 46 H 8.508401 8.075650 4.798841 7.533069 4.298456 47 H 13.207272 11.061198 4.700574 11.198685 2.451502 48 H 10.550674 10.212817 6.348173 9.066642 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008917046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 772. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003004 -0.000002023 2 9 0.000000296 -0.000002345 -0.000000708 3 9 -0.000000109 0.000001423 -0.000000207 4 8 -0.000000232 0.000001468 0.000000658 5 7 0.000000149 -0.000001111 0.000002950 6 7 0.000000032 -0.000000096 -0.000001349 7 7 -0.000000355 0.000000333 0.000003745 8 7 -0.000000137 -0.000001112 0.000005194 9 7 -0.000000310 0.000002426 -0.000000015 10 6 -0.000000004 0.000000126 0.000000052 11 6 0.000000168 -0.000000449 -0.000001676 12 6 0.000000145 -0.000001348 0.000001369 13 6 0.000000014 0.000000409 0.000000060 14 6 -0.000000027 0.000001129 -0.000002834 15 6 0.000000213 -0.000001204 -0.000001729 16 6 0.000000051 -0.000000751 -0.000000509 17 6 -0.000000277 0.000001981 0.000000309 18 6 0.000000241 -0.000001188 -0.000001511 19 6 0.000000099 -0.000000484 -0.000000487 20 6 -0.000000272 0.000002352 0.000000279 21 6 0.000000061 -0.000001830 0.000003802 22 6 0.000000424 -0.000002890 -0.000001902 23 6 -0.000000187 0.000001078 -0.000000142 24 6 0.000000094 -0.000000429 -0.000001170 25 6 -0.000000116 0.000000355 0.000005166 26 6 0.000000121 -0.000001374 -0.000001282 27 6 -0.000000147 0.000001189 -0.000000634 28 6 0.000000146 -0.000000642 -0.000000900 29 6 -0.000000340 0.000001982 -0.000000539 30 6 -0.000000193 0.000001013 -0.000000505 31 6 0.000000009 0.000001876 -0.000000354 32 1 0.000000233 -0.000001324 -0.000002142 33 1 0.000000129 -0.000001507 0.000001428 34 1 0.000000279 -0.000002501 0.000000876 35 1 -0.000000154 0.000002066 -0.000002454 36 1 -0.000000087 0.000001574 -0.000002918 37 1 0.000000070 0.000000721 -0.000004099 38 1 -0.000000270 0.000001497 0.000001828 39 1 -0.000000376 0.000002951 0.000000638 40 1 0.000000203 -0.000001450 -0.000000831 41 1 -0.000000441 0.000003567 0.000000538 42 1 0.000000238 -0.000003068 0.000003455 43 1 0.000000551 -0.000003819 -0.000002006 44 1 -0.000000379 0.000001192 0.000006082 45 1 0.000000356 -0.000002667 -0.000001628 46 1 -0.000000199 0.000001947 -0.000000650 47 1 0.000000227 -0.000001340 -0.000001102 48 1 -0.000000365 0.000003280 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000037 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 DE= -3.18D-11 DEPred=-5.90D-12 R= 5.40D+00 Trust test= 5.40D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00214 0.00317 0.00348 0.00481 Eigenvalues --- 0.00544 0.00978 0.01187 0.01351 0.01495 Eigenvalues --- 0.01785 0.01793 0.01904 0.02047 0.02062 Eigenvalues --- 0.02126 0.02135 0.02152 0.02161 0.02171 Eigenvalues --- 0.02173 0.02187 0.02202 0.02210 0.02228 Eigenvalues --- 0.02236 0.02260 0.02267 0.02279 0.02440 Eigenvalues --- 0.02479 0.02506 0.02919 0.02967 0.03845 Eigenvalues --- 0.04713 0.04908 0.05039 0.05390 0.05549 Eigenvalues --- 0.05598 0.05684 0.05811 0.06032 0.06378 Eigenvalues --- 0.06776 0.07913 0.08900 0.09337 0.12367 Eigenvalues --- 0.14479 0.15162 0.15343 0.15947 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16021 Eigenvalues --- 0.16060 0.16094 0.16342 0.16701 0.17016 Eigenvalues --- 0.17815 0.18646 0.19636 0.21803 0.22041 Eigenvalues --- 0.22712 0.22730 0.23094 0.23629 0.24022 Eigenvalues --- 0.24137 0.24320 0.24589 0.24929 0.25006 Eigenvalues --- 0.25057 0.25496 0.25874 0.26421 0.26654 Eigenvalues --- 0.27532 0.28273 0.29343 0.30296 0.31749 Eigenvalues --- 0.32239 0.33027 0.33669 0.34446 0.34476 Eigenvalues --- 0.34518 0.34563 0.34714 0.34837 0.35156 Eigenvalues --- 0.35400 0.35423 0.35446 0.35484 0.35500 Eigenvalues --- 0.35577 0.35649 0.35883 0.36014 0.36438 Eigenvalues --- 0.37532 0.41169 0.41582 0.42179 0.42444 Eigenvalues --- 0.42931 0.43378 0.44465 0.45916 0.45998 Eigenvalues --- 0.46405 0.46797 0.47265 0.47547 0.47640 Eigenvalues --- 0.48103 0.48261 0.49885 0.50347 0.51991 Eigenvalues --- 0.52931 0.54117 0.55677 0.56460 0.61033 Eigenvalues --- 0.64386 0.66722 1.26592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.55952341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43513 0.56487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 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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=-4.865674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714501 2.562697 2 9 0 -3.569188 -1.142774 1.731902 3 9 0 -7.010340 -1.112183 -1.438213 4 8 0 -0.873559 0.290284 -1.258476 5 7 0 -2.130723 2.040709 0.730761 6 7 0 1.550278 -1.017720 0.229856 7 7 0 -1.823385 2.743147 -0.382127 8 7 0 -3.484798 3.761550 0.751172 9 7 0 8.660972 0.929641 -1.670684 10 6 0 -1.561304 -0.209810 -0.138799 11 6 0 -0.886712 -1.562260 0.256170 12 6 0 -1.438151 0.801591 1.025637 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805306 -2.513687 -0.940744 15 6 0 0.478425 -1.383330 0.866203 16 6 0 -3.968980 -0.907496 0.461851 17 6 0 -3.519362 -0.242473 -1.770090 18 6 0 2.652170 -0.968552 1.055224 19 6 0 -5.304169 -1.134890 0.170767 20 6 0 -4.851000 -0.456599 -2.113596 21 6 0 -3.122159 2.659636 1.390317 22 6 0 2.404218 -1.316028 2.361011 23 6 0 -5.722415 -0.899783 -1.130736 24 6 0 3.948880 -0.565542 0.491432 25 6 0 -2.665712 3.762727 -0.326409 26 6 0 5.113805 -0.522446 1.273541 27 6 0 4.033876 -0.212344 -0.863944 28 6 0 6.325761 -0.139187 0.723651 29 6 0 5.240885 0.172544 -1.425730 30 6 0 6.396825 0.211562 -0.633217 31 6 0 7.644700 0.607320 -1.205057 32 1 0 -1.527027 -2.012005 1.020947 33 1 0 -0.380160 1.026617 1.182510 34 1 0 -1.859330 0.401273 1.947623 35 1 0 -0.152183 -2.100499 -1.710757 36 1 0 -1.796836 -2.677952 -1.370254 37 1 0 -0.403913 -3.479701 -0.623573 38 1 0 -1.072265 1.245545 -1.315165 39 1 0 -2.815622 0.095737 -2.522174 40 1 0 -5.989073 -1.482700 0.934821 41 1 0 -5.210874 -0.286104 -3.121968 42 1 0 -3.535551 2.282925 2.315557 43 1 0 3.087329 -1.361039 3.197084 44 1 0 -2.680019 4.529061 -1.089397 45 1 0 5.080887 -0.791429 2.324020 46 1 0 3.135441 -0.244063 -1.469705 47 1 0 7.219369 -0.110072 1.337860 48 1 0 5.294601 0.443721 -2.474784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075906 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336733 8.722131 3.130654 4.811930 7 N 5.930654 4.755768 6.548541 2.772489 1.351441 8 N 7.156467 5.002134 6.401260 4.786120 2.189802 9 N 9.352683 12.862710 15.805477 9.564830 11.111349 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672582 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420111 2.919235 14 C 3.916179 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400982 5.660123 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959263 3.843805 6.111068 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140500 5.872911 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641551 11.141223 5.201013 6.619017 25 C 7.072787 5.396003 6.623945 4.017266 2.090255 26 C 4.702402 8.717183 12.437697 6.551349 7.703737 27 C 4.977179 8.087688 11.095684 4.948859 6.754377 28 C 6.077503 9.996688 13.545183 7.479538 8.732933 29 C 6.294682 9.450825 12.318409 6.117864 7.904498 30 C 6.767070 10.331962 13.496385 7.297646 8.827530 31 C 8.191640 11.723475 14.757414 8.524325 10.067815 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270979 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313921 6.347231 3.356059 2.059650 35 H 4.384981 4.944195 6.934362 2.537870 5.198580 36 H 4.784389 3.888621 5.443976 3.110524 5.176051 37 H 3.821418 4.585679 7.064960 3.851812 5.940625 38 H 5.208245 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866799 3.475226 6.139357 4.881653 2.131617 43 H 2.446111 6.819356 11.113542 6.186074 6.699455 44 H 8.005948 6.396879 7.120182 4.610761 3.131548 45 H 4.433123 8.677433 12.667086 7.032767 7.909918 46 H 4.909747 7.483985 10.182903 4.049967 6.147741 47 H 6.775521 10.845032 14.532565 8.508627 9.613462 48 H 7.118558 9.938810 12.446160 6.288812 8.243866 6 7 8 9 10 6 N 0.000000 7 N 5.089228 0.000000 8 N 6.961695 2.254286 0.000000 9 N 7.613556 10.717785 12.704520 0.000000 10 C 3.235826 2.974533 4.501509 10.399036 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588018 2.428959 3.609079 10.453651 1.547259 13 C 4.676166 3.424827 4.416697 11.841537 1.535095 14 C 3.026054 5.383571 7.029997 10.099492 2.553918 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525232 4.317761 4.702991 12.939801 2.577683 17 C 5.504730 3.703607 4.731824 12.237004 2.548759 18 C 1.377612 5.989430 7.754269 6.865815 4.444630 19 C 6.855703 5.240297 5.255674 14.236516 3.867899 20 C 6.839809 4.733161 5.278843 13.590115 3.844845 21 C 6.058159 2.198942 1.324473 12.296535 3.606686 22 C 2.315172 6.471038 7.940648 7.774610 4.816444 23 C 7.399810 5.388301 5.502412 14.509313 4.332995 24 C 2.454827 6.710407 8.605275 5.395752 5.557505 25 C 6.398178 1.323693 1.353545 11.752754 4.127464 26 C 3.746105 7.844102 9.620888 4.833157 6.830046 27 C 2.830775 6.578341 8.656263 4.833733 5.641974 28 C 4.880665 8.714309 10.557632 3.511189 7.934394 29 C 4.216428 7.589533 9.682841 3.511438 6.933409 30 C 5.073957 8.604872 10.590818 2.591975 7.984599 31 C 6.468517 9.740822 11.732082 1.163403 9.303500 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968747 2.734494 4.159891 9.481149 2.160950 34 H 4.073045 3.303543 3.919835 11.137687 2.194402 35 H 2.799422 5.293305 7.178513 9.319606 2.833969 36 H 4.064468 5.510482 6.986906 11.066650 2.768336 37 H 3.257078 6.387255 7.988586 10.134638 3.502392 38 H 3.793045 1.917695 4.052203 9.744849 1.934180 39 H 5.279634 3.545859 4.959918 11.538312 2.710563 40 H 7.586501 6.078247 5.814402 15.074212 4.730544 41 H 7.581766 5.306428 5.862087 14.000442 4.714285 42 H 6.411713 3.228129 2.153186 12.902584 4.016870 43 H 3.359291 7.332816 8.684253 7.746476 5.836371 44 H 7.099480 2.103222 2.150451 11.912673 4.961054 45 H 4.111196 8.214951 9.827229 5.633539 7.107915 46 H 2.449448 5.890349 8.050144 5.652385 4.881793 47 H 5.847229 9.636940 11.397932 3.494361 8.904532 48 H 4.844671 7.767387 9.924346 3.495017 7.272370 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583415 7.054606 5.333731 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688995 8.337943 6.626008 4.732209 27 C 5.223898 5.877215 7.086950 5.359082 4.123815 28 C 7.366373 7.826531 9.445903 7.698090 5.979929 29 C 6.586788 7.142438 8.357154 6.633813 5.509512 30 C 7.548998 8.030366 9.460038 7.706637 6.310262 31 C 8.923411 9.354781 10.760567 9.011834 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608219 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465539 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835303 8.594919 6.947815 4.863973 46 H 4.570996 5.313932 6.256720 4.578262 3.716737 47 H 8.305869 8.710985 10.422555 8.681291 6.876334 48 H 7.049163 7.596773 8.616398 6.950425 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309081 6.827804 4.543886 4.997721 22 C 6.662684 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809833 1.470284 9.276092 9.178013 25 C 4.912315 4.342184 7.250778 5.585274 5.076636 26 C 9.127108 9.158256 2.511239 10.494064 10.524941 27 C 8.141662 7.607457 2.482774 9.440381 8.975651 28 C 10.326690 10.156567 3.780616 11.685563 11.535628 29 C 9.463142 8.776830 3.762802 10.745061 10.134847 30 C 10.483386 9.991466 4.273868 11.805617 11.364486 31 C 11.830081 11.210606 5.702421 13.137785 12.573778 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632069 5.471891 5.749143 34 H 2.893271 4.122076 4.798586 4.169404 5.116594 35 H 4.550980 3.846255 4.098335 5.569155 4.994354 36 H 3.348034 3.009738 5.347770 4.130032 3.849011 37 H 4.528144 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803167 7.102706 4.405632 5.371480 43 H 7.581470 8.341006 2.220580 8.923395 9.593664 44 H 5.798615 4.892379 7.953325 6.368243 5.533439 45 H 9.240197 9.540827 2.745885 10.611496 10.883333 46 H 7.392148 6.661580 2.670899 8.643596 8.015174 47 H 11.250886 11.180216 4.655769 12.619483 12.558919 48 H 9.811399 8.868675 4.630109 11.037431 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823640 2.538608 9.812089 0.000000 25 C 2.091004 7.662909 5.632883 7.947050 0.000000 26 C 8.830084 3.025596 11.106151 1.403782 9.024602 27 C 8.033604 3.778126 9.784118 1.403217 7.808624 28 C 9.876287 4.409581 12.213755 2.425957 9.857695 29 C 9.168219 4.960033 11.019567 2.426841 8.752839 30 C 10.034880 5.219181 12.180254 2.803777 9.738300 31 C 11.263801 6.624105 13.452013 4.232348 10.818189 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824868 6.132031 4.664027 3.871289 34 H 2.646796 4.614960 5.108078 6.065519 4.137734 35 H 6.410640 4.871332 5.727620 4.901474 6.527762 36 H 6.153623 5.781525 4.316181 6.398547 6.582318 37 H 7.009713 4.634093 5.932929 5.355592 7.593208 38 H 3.677139 5.671142 5.124485 5.635221 3.138936 39 H 4.687764 7.285966 3.372922 7.434890 4.276760 40 H 5.058223 8.515229 2.162735 9.990029 6.336397 41 H 5.779346 9.439991 2.145526 9.850677 5.539498 42 H 1.081145 6.945170 5.175804 8.213275 3.150622 43 H 7.614983 1.080595 9.826208 2.948836 8.471449 44 H 3.136753 8.480556 6.223362 8.508601 1.081491 45 H 8.948274 2.727844 11.342769 2.165836 9.368826 46 H 7.467848 4.044525 8.888559 2.147345 7.142470 47 H 10.706131 5.068220 13.198764 3.408811 10.746311 48 H 9.523189 5.902198 11.179719 3.409988 8.888077 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708900 5.020628 6.821952 6.255278 7.063194 34 H 7.066277 6.558301 8.293728 7.864152 8.652215 35 H 6.255151 4.669616 7.192833 5.859449 7.028245 36 H 7.706674 6.350809 8.763924 7.593281 8.719438 37 H 6.541378 5.516102 7.632992 6.770975 7.737930 38 H 6.935031 5.329325 7.797759 6.404640 7.571095 39 H 8.812799 7.054095 9.703373 8.131137 9.404826 40 H 11.149472 10.262011 12.389704 11.594136 12.599196 41 H 11.223875 9.516802 12.161592 10.598436 11.881929 42 H 9.152446 8.580898 10.278437 9.771221 10.565884 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583574 8.222416 10.304550 9.046163 10.061709 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382999 3.251865 0.000000 34 H 10.015410 2.606351 1.778875 0.000000 35 H 8.269184 3.059450 4.266359 4.749417 0.000000 36 H 9.998146 2.496823 4.716715 4.527012 1.776029 37 H 9.045554 2.473856 4.854833 4.877627 1.774130 38 H 8.740992 4.034335 2.601022 3.460932 3.492715 39 H 10.555324 4.319347 4.530198 4.581150 3.546231 40 H 13.958046 4.494156 6.149628 4.650795 6.438171 41 H 13.028375 5.806308 6.602088 6.116052 5.556429 42 H 11.840625 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667214 5.397808 5.926900 44 H 11.045055 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867825 7.052009 6.736328 46 H 4.596554 5.573830 4.583484 6.086242 3.783244 47 H 2.676188 8.956407 7.685639 9.113510 8.221657 48 H 2.676179 8.048934 6.776318 8.410602 6.060054 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931212 6.132749 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357773 4.701716 43 H 6.815417 5.592398 6.667600 8.347271 9.354876 44 H 7.266356 8.338940 3.662966 4.661073 7.154619 45 H 8.031794 6.782194 7.433317 9.307390 11.178182 46 H 5.501006 4.869531 4.466274 6.052959 9.516971 47 H 9.758066 8.562479 8.810643 10.753756 13.285687 48 H 7.826450 7.161934 6.521091 8.117824 11.943945 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807099 4.167826 9.291366 0.000000 45 H 11.654805 9.148482 2.249660 10.009530 0.000000 46 H 8.508391 8.075644 4.798841 7.533055 4.298456 47 H 13.207271 11.061222 4.700573 11.198706 2.451503 48 H 10.550664 10.212817 6.348173 9.066635 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007651690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2268 2149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3361 2812. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000454 -0.000003136 -0.000002105 2 9 0.000000308 -0.000002318 -0.000000773 3 9 -0.000000164 0.000001417 -0.000000215 4 8 -0.000000198 0.000001489 0.000000600 5 7 0.000000002 -0.000001040 0.000002960 6 7 0.000000103 -0.000000221 -0.000001362 7 7 -0.000000189 0.000000363 0.000003720 8 7 -0.000000053 -0.000001129 0.000005247 9 7 -0.000000293 0.000002439 -0.000000019 10 6 -0.000000013 0.000000064 0.000000083 11 6 0.000000101 -0.000000377 -0.000001678 12 6 0.000000116 -0.000001358 0.000001314 13 6 -0.000000051 0.000000419 0.000000006 14 6 -0.000000027 0.000001093 -0.000002850 15 6 0.000000194 -0.000001083 -0.000001638 16 6 0.000000113 -0.000000782 -0.000000388 17 6 -0.000000257 0.000001985 0.000000329 18 6 0.000000178 -0.000001195 -0.000001473 19 6 0.000000080 -0.000000480 -0.000000492 20 6 -0.000000295 0.000002347 0.000000272 21 6 0.000000077 -0.000001844 0.000003838 22 6 0.000000414 -0.000002825 -0.000001863 23 6 -0.000000126 0.000001104 -0.000000160 24 6 0.000000101 -0.000000447 -0.000001163 25 6 -0.000000226 0.000000261 0.000005153 26 6 0.000000218 -0.000001351 -0.000001288 27 6 -0.000000107 0.000001226 -0.000000739 28 6 0.000000116 -0.000000617 -0.000001010 29 6 -0.000000200 0.000001974 -0.000000436 30 6 -0.000000116 0.000001052 -0.000000570 31 6 -0.000000232 0.000001796 -0.000000254 32 1 0.000000240 -0.000001349 -0.000002130 33 1 0.000000129 -0.000001494 0.000001432 34 1 0.000000263 -0.000002508 0.000000889 35 1 -0.000000152 0.000002073 -0.000002448 36 1 -0.000000081 0.000001575 -0.000002911 37 1 0.000000069 0.000000723 -0.000004101 38 1 -0.000000250 0.000001544 0.000001805 39 1 -0.000000379 0.000002942 0.000000647 40 1 0.000000203 -0.000001452 -0.000000820 41 1 -0.000000446 0.000003570 0.000000535 42 1 0.000000235 -0.000003041 0.000003449 43 1 0.000000533 -0.000003810 -0.000002013 44 1 -0.000000372 0.000001184 0.000006080 45 1 0.000000377 -0.000002643 -0.000001605 46 1 -0.000000207 0.000001925 -0.000000651 47 1 0.000000198 -0.000001328 -0.000001086 48 1 -0.000000387 0.000003261 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000007 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 36 DE= -8.64D-12 DEPred=-4.87D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00232 0.00310 0.00359 0.00473 Eigenvalues --- 0.00511 0.00985 0.01198 0.01349 0.01496 Eigenvalues --- 0.01786 0.01813 0.01902 0.02048 0.02062 Eigenvalues --- 0.02127 0.02134 0.02152 0.02164 0.02171 Eigenvalues --- 0.02175 0.02186 0.02202 0.02212 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02443 Eigenvalues --- 0.02471 0.02506 0.02860 0.02964 0.03849 Eigenvalues --- 0.04734 0.04910 0.05091 0.05412 0.05547 Eigenvalues --- 0.05596 0.05686 0.05838 0.06040 0.06411 Eigenvalues --- 0.06782 0.07988 0.08898 0.09324 0.12323 Eigenvalues --- 0.14287 0.15226 0.15285 0.15948 0.15998 Eigenvalues --- 0.16002 0.16003 0.16007 0.16010 0.16025 Eigenvalues --- 0.16060 0.16095 0.16350 0.16803 0.17044 Eigenvalues --- 0.17780 0.18704 0.19787 0.21615 0.22032 Eigenvalues --- 0.22652 0.22717 0.23118 0.23599 0.23984 Eigenvalues --- 0.24152 0.24314 0.24590 0.24932 0.25007 Eigenvalues --- 0.25050 0.25536 0.25878 0.26442 0.26691 Eigenvalues --- 0.27535 0.28288 0.29348 0.30323 0.31754 Eigenvalues --- 0.32319 0.33035 0.33684 0.34446 0.34472 Eigenvalues --- 0.34523 0.34565 0.34753 0.34833 0.35136 Eigenvalues --- 0.35400 0.35426 0.35443 0.35479 0.35503 Eigenvalues --- 0.35568 0.35636 0.35899 0.36003 0.36450 Eigenvalues --- 0.37663 0.41193 0.41534 0.42205 0.42377 Eigenvalues --- 0.42952 0.43343 0.44387 0.45765 0.46069 Eigenvalues --- 0.46395 0.46843 0.47292 0.47541 0.47648 Eigenvalues --- 0.48035 0.48226 0.49978 0.50379 0.51999 Eigenvalues --- 0.52882 0.53987 0.55709 0.56521 0.61193 Eigenvalues --- 0.64378 0.66423 1.26824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.61365157D-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: 0.91161 0.08839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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-0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 -0.00000 0.00000 0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D104 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.078791D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714510 2.562694 2 9 0 -3.569187 -1.142771 1.731904 3 9 0 -7.010344 -1.112177 -1.438205 4 8 0 -0.873560 0.290278 -1.258480 5 7 0 -2.130717 2.040708 0.730757 6 7 0 1.550277 -1.017722 0.229855 7 7 0 -1.823381 2.743143 -0.382133 8 7 0 -3.484789 3.761553 0.751170 9 7 0 8.660968 0.929656 -1.670678 10 6 0 -1.561303 -0.209813 -0.138801 11 6 0 -0.886713 -1.562263 0.256168 12 6 0 -1.438147 0.801589 1.025633 13 6 0 -3.038211 -0.457601 -0.476238 14 6 0 -0.805309 -2.513691 -0.940746 15 6 0 0.478424 -1.383335 0.866202 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519364 -0.242475 -1.770090 18 6 0 2.652168 -0.968556 1.055223 19 6 0 -5.304170 -1.134886 0.170771 20 6 0 -4.851003 -0.456599 -2.113593 21 6 0 -3.122150 2.659639 1.390315 22 6 0 2.404217 -1.316037 2.361009 23 6 0 -5.722417 -0.899780 -1.130731 24 6 0 3.948878 -0.565543 0.491433 25 6 0 -2.665706 3.762726 -0.326414 26 6 0 5.113803 -0.522446 1.273542 27 6 0 4.033874 -0.212341 -0.863942 28 6 0 6.325758 -0.139183 0.723654 29 6 0 5.240882 0.172550 -1.425727 30 6 0 6.396822 0.211569 -0.633213 31 6 0 7.644697 0.607331 -1.205052 32 1 0 -1.527029 -2.012008 1.020945 33 1 0 -0.380156 1.026613 1.182504 34 1 0 -1.859326 0.401273 1.947621 35 1 0 -0.152184 -2.100504 -1.710758 36 1 0 -1.796839 -2.677955 -1.370255 37 1 0 -0.403917 -3.479706 -0.623574 38 1 0 -1.072264 1.245540 -1.315170 39 1 0 -2.815625 0.095732 -2.522175 40 1 0 -5.989073 -1.482693 0.934827 41 1 0 -5.210878 -0.286105 -3.121965 42 1 0 -3.535540 2.282930 2.315557 43 1 0 3.087328 -1.361050 3.197082 44 1 0 -2.680012 4.529059 -1.089403 45 1 0 5.080885 -0.791431 2.324021 46 1 0 3.135440 -0.244061 -1.469704 47 1 0 7.219366 -0.110068 1.337863 48 1 0 5.294599 0.443730 -2.474780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075910 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336731 8.722131 3.130654 4.811925 7 N 5.930659 4.755767 6.548539 2.772488 1.351441 8 N 7.156470 5.002135 6.401261 4.786121 2.189802 9 N 9.352683 12.862705 15.805478 9.564828 11.111336 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672585 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919235 14 C 3.916177 4.081850 6.380765 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023758 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959265 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140503 5.872911 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641548 11.141223 5.201013 6.619010 25 C 7.072791 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717179 12.437697 6.551349 7.703730 27 C 4.977179 8.087685 11.095685 4.948858 6.754368 28 C 6.077503 9.996684 13.545183 7.479537 8.732924 29 C 6.294682 9.450821 12.318410 6.117862 7.904487 30 C 6.767070 10.331958 13.496385 7.297644 8.827519 31 C 8.191640 11.723470 14.757414 8.524322 10.067802 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270984 3.895893 7.443248 2.596929 2.072904 34 H 3.416326 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944197 6.934366 2.537869 5.198580 36 H 4.784388 3.888624 5.443979 3.110522 5.176051 37 H 3.821416 4.585681 7.064962 3.851811 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866801 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186077 6.699456 44 H 8.005952 6.396878 7.120181 4.610761 3.131548 45 H 4.433123 8.677429 12.667085 7.032768 7.909912 46 H 4.909747 7.483982 10.182905 4.049965 6.147732 47 H 6.775521 10.845027 14.532564 8.508626 9.613453 48 H 7.118558 9.938806 12.446162 6.288809 8.243854 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613556 10.717773 12.704502 0.000000 10 C 3.235824 2.974532 4.501509 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453641 1.547259 13 C 4.676165 3.424826 4.416698 11.841535 1.535095 14 C 3.026056 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317760 4.702992 12.939798 2.577683 17 C 5.504730 3.703606 4.731826 12.237003 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444629 19 C 6.855703 5.240296 5.255675 14.236514 3.867899 20 C 6.839810 4.733159 5.278845 13.590115 3.844845 21 C 6.058154 2.198942 1.324473 12.296519 3.606687 22 C 2.315172 6.471040 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502413 14.509312 4.332995 24 C 2.454827 6.710402 8.605267 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752738 4.127464 26 C 3.746105 7.844097 9.620878 4.833157 6.830044 27 C 2.830775 6.578333 8.656252 4.833733 5.641972 28 C 4.880665 8.714301 10.557619 3.511189 7.934391 29 C 4.216428 7.589523 9.682828 3.511438 6.933405 30 C 5.073957 8.604862 10.590804 2.591975 7.984596 31 C 6.468517 9.740810 11.732065 1.163403 9.303497 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481137 2.160950 34 H 4.073040 3.303544 3.919835 11.137677 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510480 6.986907 11.066654 2.768336 37 H 3.257081 6.387255 7.988586 10.134646 3.502392 38 H 3.793044 1.917694 4.052203 9.744843 1.934180 39 H 5.279635 3.545858 4.959920 11.538312 2.710563 40 H 7.586500 6.078245 5.814403 15.074209 4.730544 41 H 7.581767 5.306426 5.862089 14.000444 4.714285 42 H 6.411708 3.228129 2.153186 12.902566 4.016871 43 H 3.359291 7.332820 8.684254 7.746476 5.836372 44 H 7.099477 2.103222 2.150451 11.912657 4.961054 45 H 4.111196 8.214948 9.827222 5.633538 7.107914 46 H 2.449448 5.890340 8.050133 5.652385 4.881790 47 H 5.847229 9.636933 11.397920 3.494361 8.904529 48 H 4.844671 7.767375 9.924331 3.495017 7.272366 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583409 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688989 8.337941 6.626010 4.732209 27 C 5.223898 5.877207 7.086949 5.359085 4.123815 28 C 7.366373 7.826523 9.445901 7.698093 5.979929 29 C 6.586788 7.142429 8.357153 6.633817 5.509512 30 C 7.548998 8.030357 9.460036 7.706640 6.310262 31 C 8.923411 9.354771 10.760565 9.011838 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468624 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835298 8.594917 6.947817 4.863973 46 H 4.570997 5.313924 6.256719 4.578266 3.716737 47 H 8.305869 8.710978 10.422553 8.681294 6.876334 48 H 7.049164 7.596764 8.616396 6.950430 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827799 4.543887 4.997723 22 C 6.662682 7.301186 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276091 9.178014 25 C 4.912314 4.342184 7.250775 5.585274 5.076636 26 C 9.127105 9.158256 2.511239 10.494062 10.524941 27 C 8.141661 7.607458 2.482774 9.440380 8.975652 28 C 10.326687 10.156567 3.780616 11.685561 11.535628 29 C 9.463140 8.776830 3.762802 10.745060 10.134848 30 C 10.483383 9.991466 4.273868 11.805615 11.364486 31 C 11.830078 11.210606 5.702421 13.137783 12.573779 32 H 2.737821 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893270 4.122076 4.798582 4.169403 5.116594 35 H 4.550983 3.846257 4.098336 5.569159 4.994357 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803170 7.102700 4.405635 5.371483 43 H 7.581469 8.341006 2.220580 8.923393 9.593665 44 H 5.798614 4.892379 7.953323 6.368242 5.533439 45 H 9.240194 9.540827 2.745885 10.611494 10.883333 46 H 7.392147 6.661580 2.670899 8.643595 8.015176 47 H 11.250883 11.180216 4.655769 12.619481 12.558919 48 H 9.811397 8.868676 4.630109 11.037430 10.191874 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823632 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632883 7.947043 0.000000 26 C 8.830075 3.025596 11.106151 1.403782 9.024595 27 C 8.033593 3.778126 9.784118 1.403217 7.808614 28 C 9.876275 4.409581 12.213754 2.425957 9.857685 29 C 9.168206 4.960033 11.019567 2.426841 8.752827 30 C 10.034866 5.219181 12.180254 2.803777 9.738288 31 C 11.263786 6.624105 13.452013 4.232348 10.818175 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824868 6.132031 4.664019 3.871289 34 H 2.646796 4.614958 5.108078 6.065513 4.137734 35 H 6.410641 4.871331 5.727623 4.901476 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009714 4.634093 5.932931 5.355597 7.593208 38 H 3.677139 5.671145 5.124484 5.635220 3.138936 39 H 4.687766 7.285967 3.372922 7.434892 4.276761 40 H 5.058224 8.515227 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945167 5.175807 8.213266 3.150622 43 H 7.614982 1.080595 9.826207 2.948836 8.471452 44 H 3.136753 8.480558 6.223361 8.508595 1.081491 45 H 8.948266 2.727844 11.342768 2.165836 9.368821 46 H 7.467838 4.044525 8.888560 2.147345 7.142460 47 H 10.706119 5.068220 13.198763 3.408811 10.746301 48 H 9.523175 5.902198 11.179720 3.409988 8.888063 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708893 5.020619 6.821943 6.255267 7.063183 34 H 7.066270 6.558293 8.293720 7.864143 8.652206 35 H 6.255153 4.669619 7.192836 5.859453 7.028248 36 H 7.706676 6.350812 8.763926 7.593285 8.719442 37 H 6.541382 5.516107 7.632997 6.770981 7.737937 38 H 6.935029 5.329321 7.797756 6.404635 7.571090 39 H 8.812800 7.054096 9.703374 8.131138 9.404827 40 H 11.149470 10.262009 12.389701 11.594134 12.599194 41 H 11.223876 9.516804 12.161593 10.598438 11.881931 42 H 9.152435 8.580887 10.278424 9.771208 10.565870 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583568 8.222407 10.304541 9.046151 10.061697 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382988 3.251867 0.000000 34 H 10.015401 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266357 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473855 4.854832 4.877627 1.774130 38 H 8.740986 4.034335 2.601022 3.460932 3.492714 39 H 10.555324 4.319346 4.530198 4.581150 3.546233 40 H 13.958043 4.494155 6.149627 4.650795 6.438174 41 H 13.028377 5.806306 6.602088 6.116052 5.556432 42 H 11.840609 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397807 5.926899 44 H 11.045041 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867820 7.052003 6.736329 46 H 4.596554 5.573830 4.583474 6.086235 3.783248 47 H 2.676188 8.956407 7.685630 9.113502 8.221659 48 H 2.676179 8.048935 6.776306 8.410593 6.060058 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420177 7.187039 4.508446 5.357776 4.701718 43 H 6.815416 5.592397 6.667603 8.347273 9.354873 44 H 7.266355 8.338939 3.662966 4.661074 7.154617 45 H 8.031795 6.782197 7.433317 9.307392 11.178179 46 H 5.501009 4.869536 4.466270 6.052960 9.516970 47 H 9.758068 8.562485 8.810640 10.753757 13.285684 48 H 7.826454 7.161941 6.521084 8.117825 11.943944 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610391 0.000000 44 H 5.807098 4.167826 9.291369 0.000000 45 H 11.654806 9.148472 2.249660 10.009525 0.000000 46 H 8.508394 8.075634 4.798841 7.533046 4.298456 47 H 13.207272 11.061208 4.700573 11.198696 2.451503 48 H 10.550666 10.212803 6.348173 9.066620 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009223635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003162 -0.000002057 2 9 0.000000292 -0.000002314 -0.000000811 3 9 -0.000000160 0.000001414 -0.000000215 4 8 -0.000000197 0.000001472 0.000000609 5 7 0.000000018 -0.000001037 0.000002911 6 7 0.000000166 -0.000000231 -0.000001384 7 7 -0.000000171 0.000000383 0.000003783 8 7 -0.000000060 -0.000001113 0.000005240 9 7 -0.000000289 0.000002428 -0.000000023 10 6 -0.000000014 0.000000103 0.000000050 11 6 0.000000091 -0.000000408 -0.000001704 12 6 0.000000101 -0.000001329 0.000001317 13 6 -0.000000053 0.000000415 0.000000006 14 6 -0.000000028 0.000001086 -0.000002856 15 6 0.000000185 -0.000001037 -0.000001642 16 6 0.000000157 -0.000000789 -0.000000328 17 6 -0.000000269 0.000001991 0.000000313 18 6 0.000000153 -0.000001218 -0.000001457 19 6 0.000000076 -0.000000487 -0.000000483 20 6 -0.000000264 0.000002353 0.000000271 21 6 0.000000068 -0.000001856 0.000003843 22 6 0.000000405 -0.000002785 -0.000001882 23 6 -0.000000151 0.000001099 -0.000000182 24 6 0.000000085 -0.000000449 -0.000001149 25 6 -0.000000240 0.000000235 0.000005144 26 6 0.000000206 -0.000001354 -0.000001273 27 6 -0.000000117 0.000001225 -0.000000733 28 6 0.000000122 -0.000000616 -0.000001003 29 6 -0.000000203 0.000001978 -0.000000447 30 6 -0.000000120 0.000001043 -0.000000574 31 6 -0.000000207 0.000001817 -0.000000262 32 1 0.000000231 -0.000001349 -0.000002120 33 1 0.000000143 -0.000001504 0.000001434 34 1 0.000000260 -0.000002516 0.000000892 35 1 -0.000000150 0.000002078 -0.000002446 36 1 -0.000000080 0.000001578 -0.000002908 37 1 0.000000071 0.000000721 -0.000004097 38 1 -0.000000264 0.000001539 0.000001810 39 1 -0.000000380 0.000002947 0.000000656 40 1 0.000000199 -0.000001457 -0.000000819 41 1 -0.000000449 0.000003568 0.000000541 42 1 0.000000231 -0.000003045 0.000003447 43 1 0.000000521 -0.000003808 -0.000002026 44 1 -0.000000370 0.000001187 0.000006083 45 1 0.000000371 -0.000002646 -0.000001614 46 1 -0.000000212 0.000001927 -0.000000650 47 1 0.000000204 -0.000001335 -0.000001087 48 1 -0.000000387 0.000003258 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000013 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 37 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00242 0.00314 0.00363 0.00483 Eigenvalues --- 0.00517 0.00985 0.01199 0.01352 0.01495 Eigenvalues --- 0.01786 0.01806 0.01906 0.02047 0.02062 Eigenvalues --- 0.02126 0.02134 0.02153 0.02163 0.02171 Eigenvalues --- 0.02174 0.02186 0.02202 0.02212 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02442 Eigenvalues --- 0.02474 0.02506 0.02807 0.02966 0.03851 Eigenvalues --- 0.04732 0.04911 0.05072 0.05436 0.05550 Eigenvalues --- 0.05596 0.05687 0.05828 0.06065 0.06408 Eigenvalues --- 0.06790 0.07963 0.08896 0.09333 0.12348 Eigenvalues --- 0.14306 0.15176 0.15256 0.15946 0.15998 Eigenvalues --- 0.16002 0.16003 0.16007 0.16010 0.16024 Eigenvalues --- 0.16058 0.16094 0.16350 0.16786 0.17072 Eigenvalues --- 0.17797 0.18680 0.19733 0.21527 0.22034 Eigenvalues --- 0.22647 0.22712 0.23095 0.23605 0.23966 Eigenvalues --- 0.24159 0.24299 0.24597 0.24933 0.25009 Eigenvalues --- 0.25050 0.25531 0.25874 0.26427 0.26728 Eigenvalues --- 0.27531 0.28284 0.29346 0.30337 0.31742 Eigenvalues --- 0.32279 0.33068 0.33660 0.34445 0.34471 Eigenvalues --- 0.34521 0.34560 0.34760 0.34837 0.35155 Eigenvalues --- 0.35400 0.35427 0.35445 0.35479 0.35503 Eigenvalues --- 0.35569 0.35632 0.35897 0.36001 0.36474 Eigenvalues --- 0.37700 0.41178 0.41513 0.42225 0.42437 Eigenvalues --- 0.42938 0.43474 0.44380 0.45773 0.46042 Eigenvalues --- 0.46396 0.46830 0.47273 0.47546 0.47645 Eigenvalues --- 0.48043 0.48247 0.49965 0.50354 0.51995 Eigenvalues --- 0.52898 0.54087 0.55761 0.56517 0.61149 Eigenvalues --- 0.64355 0.66727 1.26821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.89789771D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.74369816D-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 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 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3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.084449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714490 2.562698 2 9 0 -3.569189 -1.142780 1.731899 3 9 0 -7.010338 -1.112188 -1.438220 4 8 0 -0.873560 0.290291 -1.258472 5 7 0 -2.130729 2.040709 0.730767 6 7 0 1.550280 -1.017718 0.229855 7 7 0 -1.823390 2.743151 -0.382117 8 7 0 -3.484809 3.761547 0.751180 9 7 0 8.660978 0.929622 -1.670690 10 6 0 -1.561305 -0.209806 -0.138797 11 6 0 -0.886711 -1.562256 0.256169 12 6 0 -1.438155 0.801592 1.025641 13 6 0 -3.038210 -0.457599 -0.476239 14 6 0 -0.805303 -2.513681 -0.940746 15 6 0 0.478426 -1.383325 0.866203 16 6 0 -3.968980 -0.907499 0.461848 17 6 0 -3.519361 -0.242469 -1.770091 18 6 0 2.652171 -0.968548 1.055223 19 6 0 -5.304168 -1.134896 0.170762 20 6 0 -4.850998 -0.456597 -2.113598 21 6 0 -3.122168 2.659632 1.390323 22 6 0 2.404218 -1.316019 2.361011 23 6 0 -5.722413 -0.899786 -1.130741 24 6 0 3.948882 -0.565541 0.491431 25 6 0 -2.665720 3.762729 -0.326398 26 6 0 5.113805 -0.522435 1.273542 27 6 0 4.033881 -0.212358 -0.863949 28 6 0 6.325762 -0.139181 0.723652 29 6 0 5.240891 0.172525 -1.425736 30 6 0 6.396829 0.211553 -0.633221 31 6 0 7.644706 0.607305 -1.205061 32 1 0 -1.527025 -2.012004 1.020946 33 1 0 -0.380165 1.026619 1.182516 34 1 0 -1.859335 0.401271 1.947626 35 1 0 -0.152181 -2.100491 -1.710758 36 1 0 -1.796833 -2.677947 -1.370256 37 1 0 -0.403909 -3.479695 -0.623576 38 1 0 -1.072267 1.245552 -1.315159 39 1 0 -2.815621 0.095744 -2.522173 40 1 0 -5.989072 -1.482709 0.934814 41 1 0 -5.210871 -0.286101 -3.121971 42 1 0 -3.535562 2.282916 2.315561 43 1 0 3.087329 -1.361028 3.197085 44 1 0 -2.680026 4.529065 -1.089384 45 1 0 5.080884 -0.791406 2.324025 46 1 0 3.135449 -0.244085 -1.469713 47 1 0 7.219368 -0.110059 1.337862 48 1 0 5.294611 0.443690 -2.474793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611000 4.273456 6.297563 0.000000 5 N 5.075900 3.634011 6.201278 2.932834 0.000000 6 N 2.562361 5.336735 8.722131 3.130655 4.811935 7 N 5.930648 4.755769 6.548543 2.772489 1.351441 8 N 7.156461 5.002135 6.401259 4.786120 2.189802 9 N 9.352683 12.862716 15.805479 9.564836 11.111366 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369640 2.392956 3.841117 12 C 3.672577 2.969965 6.386109 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919234 14 C 3.916182 4.081846 6.380761 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260477 9.980078 4.400981 5.660126 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959258 3.843805 6.111067 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140498 5.872909 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641555 11.141224 5.201014 6.619025 25 C 7.072781 5.396004 6.623946 4.017266 2.090255 26 C 4.702402 8.717185 12.437697 6.551348 7.703739 27 C 4.977179 8.087694 11.095686 4.948866 6.754395 28 C 6.077502 9.996691 13.545183 7.479538 8.732939 29 C 6.294682 9.450831 12.318411 6.117872 7.904518 30 C 6.767070 10.331967 13.496386 7.297650 8.827544 31 C 8.191640 11.723480 14.757416 8.524330 10.067831 32 H 2.767167 2.330545 6.076502 3.305045 4.107693 33 H 3.270972 3.895894 7.443248 2.596929 2.072904 34 H 3.416320 2.313921 6.347230 3.356059 2.059650 35 H 4.384983 4.944193 6.934359 2.537871 5.198581 36 H 4.784391 3.888618 5.443974 3.110525 5.176051 37 H 3.821423 4.585677 7.064958 3.851813 5.940625 38 H 5.208240 4.606877 6.390209 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325164 3.851439 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866795 3.475225 6.139354 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186071 6.699453 44 H 8.005941 6.396880 7.120184 4.610761 3.131548 45 H 4.433123 8.677433 12.667084 7.032763 7.909912 46 H 4.909747 7.483992 10.182906 4.049979 6.147766 47 H 6.775521 10.845034 14.532564 8.508626 9.613464 48 H 7.118558 9.938817 12.446164 6.288823 8.243892 6 7 8 9 10 6 N 0.000000 7 N 5.089233 0.000000 8 N 6.961701 2.254287 0.000000 9 N 7.613556 10.717802 12.704543 0.000000 10 C 3.235828 2.974534 4.501508 10.399041 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588023 2.428959 3.609079 10.453664 1.547259 13 C 4.676167 3.424828 4.416696 11.841541 1.535095 14 C 3.026051 5.383572 7.029997 10.099487 2.553919 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525233 4.317763 4.702991 12.939806 2.577683 17 C 5.504730 3.703608 4.731823 12.237007 2.548759 18 C 1.377612 5.989432 7.754274 6.865815 4.444631 19 C 6.855704 5.240299 5.255673 14.236519 3.867899 20 C 6.839809 4.733162 5.278842 13.590117 3.844845 21 C 6.058165 2.198942 1.324473 12.296555 3.606685 22 C 2.315172 6.471034 7.940647 7.774610 4.816442 23 C 7.399810 5.388303 5.502411 14.509315 4.332995 24 C 2.454827 6.710414 8.605284 5.395751 5.557507 25 C 6.398183 1.323693 1.353545 11.752774 4.127464 26 C 3.746105 7.844102 9.620890 4.833157 6.830046 27 C 2.830775 6.578360 8.656285 4.833733 5.641982 28 C 4.880665 8.714313 10.557639 3.511189 7.934395 29 C 4.216428 7.589554 9.682866 3.511438 6.933416 30 C 5.073958 8.604885 10.590836 2.591975 7.984604 31 C 6.468517 9.740838 11.732103 1.163403 9.303506 32 H 3.329300 4.966680 6.102424 10.940451 2.143384 33 H 2.968753 2.734494 4.159891 9.481164 2.160950 34 H 4.073051 3.303543 3.919835 11.137700 2.194402 35 H 2.799420 5.293307 7.178513 9.319601 2.833969 36 H 4.064466 5.510484 6.986905 11.066645 2.768336 37 H 3.257074 6.387256 7.988585 10.134629 3.502392 38 H 3.793047 1.917695 4.052203 9.744859 1.934180 39 H 5.279635 3.545860 4.959916 11.538314 2.710563 40 H 7.586502 6.078249 5.814402 15.074216 4.730544 41 H 7.581765 5.306429 5.862085 14.000443 4.714285 42 H 6.411719 3.228129 2.153186 12.902604 4.016868 43 H 3.359291 7.332812 8.684251 7.746475 5.836370 44 H 7.099485 2.103222 2.150451 11.912694 4.961054 45 H 4.111196 8.214943 9.827223 5.633539 7.107912 46 H 2.449448 5.890376 8.050172 5.652385 4.881803 47 H 5.847229 9.636940 11.397936 3.494361 8.904532 48 H 4.844672 7.767416 9.924379 3.495017 7.272380 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491028 17 C 3.574691 3.638351 1.397083 3.634876 4.922794 18 C 3.676229 4.457021 5.914971 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834903 5.829558 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634313 6.129022 5.439162 22 C 3.914231 4.585992 6.197330 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942848 5.583422 7.054607 5.333728 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174340 6.688997 8.337943 6.626008 4.732208 27 C 5.223899 5.877229 7.086955 5.359076 4.123815 28 C 7.366373 7.826536 9.445904 7.698088 5.979929 29 C 6.586788 7.142453 8.357160 6.633806 5.509512 30 C 7.548998 8.030377 9.460041 7.706633 6.310262 31 C 8.923411 9.354793 10.760571 9.011830 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133590 35 H 2.167495 4.190907 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751530 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147910 5.092851 3.427756 5.608216 6.468626 41 H 5.633717 5.711318 3.427793 5.397118 7.034027 42 H 5.103220 2.873557 3.943594 6.408213 5.626195 43 H 4.947976 5.465537 7.199424 5.796796 3.498554 44 H 6.490816 4.462021 5.036970 7.289510 6.982585 45 H 6.362580 6.835299 8.594916 6.947817 4.863973 46 H 4.570997 5.313952 6.256728 4.578253 3.716738 47 H 8.305869 8.710987 10.422555 8.681291 6.876334 48 H 7.049164 7.596793 8.616405 6.950417 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782007 4.309079 6.827809 4.543885 4.997719 22 C 6.662684 7.301185 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809834 1.470284 9.276094 9.178013 25 C 4.912316 4.342184 7.250781 5.585275 5.076636 26 C 9.127108 9.158255 2.511239 10.494065 10.524940 27 C 8.141667 7.607461 2.482774 9.440385 8.975654 28 C 10.326692 10.156568 3.780616 11.685564 11.535628 29 C 9.463147 8.776834 3.762802 10.745065 10.134850 30 C 10.483389 9.991468 4.273868 11.805619 11.364487 31 C 11.830085 11.210609 5.702421 13.137789 12.573780 32 H 2.737821 3.858826 4.307627 3.969753 4.826329 33 H 4.140020 4.492552 3.632073 5.471891 5.749143 34 H 2.893271 4.122075 4.798591 4.169403 5.116593 35 H 4.550978 3.846254 4.098333 5.569153 4.994352 36 H 3.348031 3.009738 5.347769 4.130029 3.849010 37 H 4.528142 4.636828 4.296959 5.490136 5.579954 38 H 4.022975 2.899903 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657364 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715219 4.803164 7.102711 4.405629 5.371476 43 H 7.581471 8.341004 2.220580 8.923395 9.593664 44 H 5.798616 4.892380 7.953327 6.368245 5.533441 45 H 9.240196 9.540824 2.745885 10.611495 10.883330 46 H 7.392155 6.661585 2.670899 8.643600 8.015178 47 H 11.250886 11.180215 4.655769 12.619484 12.558918 48 H 9.811406 8.868682 4.630109 11.037436 10.191877 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078040 8.854813 0.000000 24 C 7.823650 2.538608 9.812090 0.000000 25 C 2.091004 7.662906 5.632884 7.947058 0.000000 26 C 8.830088 3.025595 11.106151 1.403782 9.024603 27 C 8.033624 3.778126 9.784120 1.403217 7.808645 28 C 9.876295 4.409580 12.213755 2.425958 9.857700 29 C 9.168242 4.960033 11.019570 2.426841 8.752863 30 C 10.034896 5.219180 12.180256 2.803777 9.738316 31 C 11.263820 6.624104 13.452015 4.232348 10.818208 32 H 4.950263 4.211276 4.844385 5.688426 6.038170 33 H 3.198202 3.824865 6.132031 4.664035 3.871289 34 H 2.646796 4.614960 5.108078 6.065527 4.137734 35 H 6.410640 4.871332 5.727618 4.901471 6.527762 36 H 6.153622 5.781525 4.316179 6.398545 6.582318 37 H 7.009712 4.634095 5.932928 5.355588 7.593208 38 H 3.677139 5.671139 5.124485 5.635225 3.138936 39 H 4.687762 7.285964 3.372922 7.434891 4.276759 40 H 5.058223 8.515230 2.162735 9.990031 6.336399 41 H 5.779343 9.439990 2.145526 9.850677 5.539498 42 H 1.081145 6.945170 5.175800 8.213286 3.150622 43 H 7.614982 1.080595 9.826208 2.948836 8.471445 44 H 3.136752 8.480553 6.223364 8.508608 1.081491 45 H 8.948270 2.727843 11.342768 2.165836 9.368818 46 H 7.467874 4.044525 8.888564 2.147345 7.142498 47 H 10.706135 5.068219 13.198764 3.408811 10.746312 48 H 9.523218 5.902198 11.179724 3.409988 8.888109 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394518 33 H 5.708903 5.020646 6.821958 6.255297 7.063207 34 H 7.066280 6.558315 8.293734 7.864166 8.652226 35 H 6.255151 4.669609 7.192832 5.859442 7.028241 36 H 7.706674 6.350804 8.763922 7.593276 8.719434 37 H 6.541377 5.516090 7.632989 6.770963 7.737923 38 H 6.935030 5.329337 7.797760 6.404653 7.571102 39 H 8.812797 7.054099 9.703373 8.131141 9.404828 40 H 11.149473 10.262014 12.389706 11.594140 12.599199 41 H 11.223873 9.516803 12.161591 10.598438 11.881930 42 H 9.152451 8.580918 10.278446 9.771243 10.565901 43 H 2.917167 4.325205 4.254202 5.325419 5.300664 44 H 9.583574 8.222437 10.304555 9.046188 10.061725 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383013 3.251864 0.000000 34 H 10.015422 2.606350 1.778875 0.000000 35 H 8.269179 3.059450 4.266361 4.749417 0.000000 36 H 9.998141 2.496823 4.716716 4.527011 1.776029 37 H 9.045546 2.473856 4.854833 4.877627 1.774130 38 H 8.741001 4.034335 2.601022 3.460932 3.492716 39 H 10.555326 4.319348 4.530198 4.581149 3.546231 40 H 13.958049 4.494156 6.149628 4.650795 6.438169 41 H 13.028376 5.806309 6.602088 6.116051 5.556427 42 H 11.840644 4.914935 3.580307 2.546705 6.846370 43 H 6.634976 5.143113 4.667211 5.397808 5.926901 44 H 11.045075 6.969109 4.766342 5.189957 7.122298 45 H 4.580832 6.844876 5.867820 7.052006 6.736330 46 H 4.596554 5.573830 4.583508 6.086259 3.783233 47 H 2.676188 8.956407 7.685641 9.113513 8.221657 48 H 2.676179 8.048934 6.776341 8.410620 6.060045 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171467 4.712196 2.412100 0.000000 40 H 4.931208 6.132747 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420171 7.187035 4.508445 5.357770 4.701714 43 H 6.815417 5.592400 6.667596 8.347269 9.354877 44 H 7.266357 8.338941 3.662967 4.661073 7.154621 45 H 8.031796 6.782198 7.433311 9.307387 11.178181 46 H 5.500998 4.869515 4.466293 6.052965 9.516976 47 H 9.758066 8.562479 8.810642 10.753754 13.285689 48 H 7.826442 7.161919 6.521109 8.117830 11.943950 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485516 7.610394 0.000000 44 H 5.807100 4.167826 9.291361 0.000000 45 H 11.654803 9.148479 2.249659 10.009520 0.000000 46 H 8.508395 8.075668 4.798841 7.533084 4.298456 47 H 13.207269 11.061227 4.700573 11.198706 2.451503 48 H 10.550667 10.212845 6.348173 9.066669 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622981 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005402031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2716 1530. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000003088 -0.000002237 2 9 0.000000322 -0.000002319 -0.000000718 3 9 -0.000000185 0.000001419 -0.000000222 4 8 -0.000000222 0.000001513 0.000000598 5 7 0.000000013 -0.000000966 0.000002977 6 7 -0.000000128 -0.000000278 -0.000001293 7 7 -0.000000229 0.000000333 0.000003704 8 7 -0.000000048 -0.000001098 0.000005267 9 7 -0.000000310 0.000002431 -0.000000007 10 6 0.000000002 -0.000000016 0.000000161 11 6 0.000000166 -0.000000320 -0.000001608 12 6 0.000000138 -0.000001395 0.000001308 13 6 -0.000000056 0.000000432 -0.000000018 14 6 -0.000000019 0.000001113 -0.000002839 15 6 0.000000186 -0.000001118 -0.000001689 16 6 0.000000072 -0.000000770 -0.000000494 17 6 -0.000000220 0.000001983 0.000000382 18 6 0.000000289 -0.000001130 -0.000001497 19 6 0.000000046 -0.000000468 -0.000000554 20 6 -0.000000350 0.000002331 0.000000271 21 6 0.000000079 -0.000001936 0.000003863 22 6 0.000000425 -0.000002895 -0.000001780 23 6 -0.000000052 0.000001101 -0.000000068 24 6 0.000000128 -0.000000440 -0.000001191 25 6 -0.000000182 0.000000247 0.000005111 26 6 0.000000258 -0.000001342 -0.000001302 27 6 -0.000000119 0.000001230 -0.000000758 28 6 0.000000086 -0.000000621 -0.000001016 29 6 -0.000000203 0.000001970 -0.000000415 30 6 -0.000000079 0.000001065 -0.000000557 31 6 -0.000000229 0.000001805 -0.000000269 32 1 0.000000269 -0.000001360 -0.000002152 33 1 0.000000084 -0.000001475 0.000001429 34 1 0.000000274 -0.000002485 0.000000870 35 1 -0.000000170 0.000002055 -0.000002438 36 1 -0.000000081 0.000001568 -0.000002920 37 1 0.000000067 0.000000724 -0.000004117 38 1 -0.000000227 0.000001557 0.000001781 39 1 -0.000000374 0.000002937 0.000000636 40 1 0.000000221 -0.000001444 -0.000000824 41 1 -0.000000446 0.000003572 0.000000521 42 1 0.000000232 -0.000003023 0.000003456 43 1 0.000000574 -0.000003813 -0.000001980 44 1 -0.000000383 0.000001197 0.000006069 45 1 0.000000385 -0.000002658 -0.000001588 46 1 -0.000000207 0.000001937 -0.000000647 47 1 0.000000192 -0.000001339 -0.000001083 48 1 -0.000000395 0.000003278 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000031 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 38 DE= -2.55D-11 DEPred=-1.08D-12 R= 2.35D+01 Trust test= 2.35D+01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00204 0.00318 0.00353 0.00487 Eigenvalues --- 0.00528 0.00981 0.01201 0.01356 0.01495 Eigenvalues --- 0.01785 0.01813 0.01903 0.02047 0.02062 Eigenvalues --- 0.02127 0.02135 0.02152 0.02164 0.02172 Eigenvalues --- 0.02176 0.02186 0.02202 0.02211 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02442 Eigenvalues --- 0.02470 0.02505 0.02858 0.02966 0.03841 Eigenvalues --- 0.04731 0.04908 0.05058 0.05455 0.05549 Eigenvalues --- 0.05597 0.05687 0.05837 0.06064 0.06418 Eigenvalues --- 0.06799 0.07975 0.08906 0.09336 0.12357 Eigenvalues --- 0.14423 0.15084 0.15236 0.15950 0.15998 Eigenvalues --- 0.16002 0.16003 0.16007 0.16011 0.16025 Eigenvalues --- 0.16062 0.16094 0.16365 0.16779 0.17076 Eigenvalues --- 0.17796 0.18666 0.19734 0.21456 0.22037 Eigenvalues --- 0.22641 0.22718 0.23086 0.23612 0.24045 Eigenvalues --- 0.24163 0.24290 0.24599 0.24930 0.25008 Eigenvalues --- 0.25054 0.25555 0.25872 0.26417 0.26704 Eigenvalues --- 0.27520 0.28301 0.29356 0.30312 0.31780 Eigenvalues --- 0.32338 0.33122 0.33693 0.34447 0.34482 Eigenvalues --- 0.34525 0.34568 0.34737 0.34842 0.35162 Eigenvalues --- 0.35400 0.35429 0.35446 0.35484 0.35502 Eigenvalues --- 0.35568 0.35640 0.35893 0.36003 0.36489 Eigenvalues --- 0.37730 0.41155 0.41453 0.42197 0.42435 Eigenvalues --- 0.42951 0.43501 0.44421 0.45932 0.46085 Eigenvalues --- 0.46405 0.46845 0.47339 0.47547 0.47648 Eigenvalues --- 0.48033 0.48262 0.50008 0.50279 0.51967 Eigenvalues --- 0.52924 0.54164 0.55768 0.56536 0.61155 Eigenvalues --- 0.64379 0.66836 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.78580113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.62912797D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 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 0.000559 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.878183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714557 2.562698 2 9 0 -3.569183 -1.142737 1.731923 3 9 0 -7.010356 -1.112165 -1.438168 4 8 0 -0.873558 0.290233 -1.258502 5 7 0 -2.130683 2.040711 0.730713 6 7 0 1.550268 -1.017732 0.229867 7 7 0 -1.823346 2.743121 -0.382192 8 7 0 -3.484726 3.761578 0.751107 9 7 0 8.660927 0.929764 -1.670653 10 6 0 -1.561300 -0.209832 -0.138810 11 6 0 -0.886721 -1.562282 0.256178 12 6 0 -1.438127 0.801589 1.025607 13 6 0 -3.038212 -0.457612 -0.476234 14 6 0 -0.805323 -2.513726 -0.940723 15 6 0 0.478417 -1.383357 0.866211 16 6 0 -3.968980 -0.907478 0.461870 17 6 0 -3.519370 -0.242504 -1.770087 18 6 0 2.652162 -0.968578 1.055232 19 6 0 -5.304174 -1.134862 0.170800 20 6 0 -4.851013 -0.456621 -2.113579 21 6 0 -3.122099 2.659670 1.390269 22 6 0 2.404215 -1.316080 2.361013 23 6 0 -5.722426 -0.899775 -1.130705 24 6 0 3.948866 -0.565545 0.491444 25 6 0 -2.665652 3.762719 -0.326483 26 6 0 5.113815 -0.522553 1.273524 27 6 0 4.033832 -0.212216 -0.863900 28 6 0 6.325763 -0.139262 0.723640 29 6 0 5.240833 0.172704 -1.425681 30 6 0 6.396796 0.211622 -0.633196 31 6 0 7.644663 0.607414 -1.205030 32 1 0 -1.527040 -2.012011 1.020961 33 1 0 -0.380132 1.026602 1.182470 34 1 0 -1.859307 0.401292 1.947602 35 1 0 -0.152192 -2.100556 -1.710739 36 1 0 -1.796853 -2.677986 -1.370233 37 1 0 -0.403942 -3.479741 -0.623537 38 1 0 -1.072251 1.245496 -1.315205 39 1 0 -2.815631 0.095682 -2.522182 40 1 0 -5.989077 -1.482649 0.934866 41 1 0 -5.210892 -0.286142 -3.121953 42 1 0 -3.535487 2.282985 2.315522 43 1 0 3.087328 -1.361098 3.197085 44 1 0 -2.679953 4.529038 -1.089486 45 1 0 5.080922 -0.791647 2.323976 46 1 0 3.135380 -0.243857 -1.469639 47 1 0 7.219389 -0.110229 1.337825 48 1 0 5.294526 0.443986 -2.474709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611027 4.273457 6.297563 0.000000 5 N 5.075943 3.634012 6.201281 2.932833 0.000000 6 N 2.562360 5.336719 8.722130 3.130647 4.811894 7 N 5.930693 4.755768 6.548542 2.772485 1.351442 8 N 7.156504 5.002144 6.401280 4.786122 2.189802 9 N 9.352683 12.862673 15.805462 9.564793 11.111238 10 C 3.861528 2.898543 5.674042 1.405974 2.478953 11 C 2.833195 3.090217 6.369641 2.392957 3.841117 12 C 3.672616 2.969964 6.386109 2.407774 1.449835 13 C 5.017664 2.372190 4.139045 2.420112 2.919237 14 C 3.916163 4.081859 6.380774 2.822734 5.029232 15 C 1.749953 4.146133 7.839990 3.023764 4.306972 16 C 5.229513 1.352117 3.591937 3.738426 3.484742 17 C 6.259418 3.616210 3.612958 2.746971 3.659989 18 C 2.538000 6.260461 9.980076 4.400985 5.660101 19 C 6.536699 2.333959 2.345283 4.868691 4.524247 20 C 7.405278 4.111172 2.355564 4.136314 4.661208 21 C 5.959298 3.843815 6.111084 4.205491 1.342025 22 C 1.711993 6.008934 10.154286 5.140519 5.872924 23 C 7.497789 3.590282 1.341047 4.994394 5.001195 24 C 3.979127 7.641531 11.141219 5.201004 6.618968 25 C 7.072826 5.396008 6.623956 4.017265 2.090255 26 C 4.702405 8.717179 12.437703 6.551367 7.703747 27 C 4.977177 8.087645 11.095666 4.948802 6.754237 28 C 6.077505 9.996677 13.545185 7.479544 8.732915 29 C 6.294681 9.450779 12.318388 6.117805 7.904349 30 C 6.767070 10.331931 13.496375 7.297618 8.827441 31 C 8.191641 11.723440 14.757401 8.524292 10.067712 32 H 2.767162 2.330547 6.076495 3.305045 4.107698 33 H 3.271021 3.895892 7.443248 2.596932 2.072904 34 H 3.416355 2.313918 6.347228 3.356060 2.059650 35 H 4.384965 4.944205 6.934380 2.537865 5.198577 36 H 4.784376 3.888639 5.443990 3.110512 5.176052 37 H 3.821390 4.585688 7.064967 3.851808 5.940625 38 H 5.208275 4.606877 6.390210 0.977355 2.436889 39 H 6.469730 4.494322 4.497745 2.325163 3.851443 40 H 6.938230 2.570356 2.609896 5.841447 5.229048 41 H 8.360967 5.195101 2.599138 4.755746 5.453894 42 H 5.866832 3.475240 6.139377 4.881657 2.131617 43 H 2.446111 6.819349 11.113540 6.186095 6.699473 44 H 8.005986 6.396883 7.120193 4.610759 3.131548 45 H 4.433128 8.677448 12.667102 7.032812 7.909993 46 H 4.909742 7.483926 10.182874 4.049866 6.147538 47 H 6.775525 10.845030 14.532573 8.508647 9.613479 48 H 7.118556 9.938751 12.446130 6.288725 8.243664 6 7 8 9 10 6 N 0.000000 7 N 5.089195 0.000000 8 N 6.961656 2.254286 0.000000 9 N 7.613553 10.717666 12.704368 0.000000 10 C 3.235812 2.974531 4.501513 10.398997 0.000000 11 C 2.497227 4.452109 5.944583 10.053882 1.562112 12 C 3.587984 2.428959 3.609080 10.453570 1.547259 13 C 4.676158 3.424827 4.416708 11.841507 1.535096 14 C 3.026068 5.383565 7.030003 10.099520 2.553918 15 C 1.299030 4.887172 6.495392 8.873538 2.558843 16 C 5.525222 4.317762 4.703004 12.939771 2.577683 17 C 5.504727 3.703608 4.731839 12.236982 2.548759 18 C 1.377612 5.989413 7.754241 6.865815 4.444625 19 C 6.855697 5.240298 5.255690 14.236491 3.867899 20 C 6.839809 4.733162 5.278861 13.590098 3.844845 21 C 6.058121 2.198941 1.324473 12.296402 3.606691 22 C 2.315172 6.471056 7.940658 7.774612 4.816452 23 C 7.399807 5.388302 5.502430 14.509294 4.332996 24 C 2.454826 6.710361 8.605214 5.395751 5.557489 25 C 6.398142 1.323693 1.353545 11.752609 4.127466 26 C 3.746104 7.844120 9.620894 4.833157 6.830054 27 C 2.830773 6.578190 8.656096 4.833733 5.641920 28 C 4.880663 8.714297 10.557604 3.511189 7.934391 29 C 4.216426 7.589370 9.682655 3.511437 6.933353 30 C 5.073955 8.604779 10.590701 2.591975 7.984568 31 C 6.468514 9.740713 11.731944 1.163403 9.303465 32 H 3.329301 4.966681 6.102433 10.940453 2.143384 33 H 2.968704 2.734496 4.159888 9.481057 2.160950 34 H 4.073014 3.303544 3.919836 11.137611 2.194401 35 H 2.799434 5.293298 7.178516 9.319631 2.833969 36 H 4.064478 5.510475 6.986915 11.066674 2.768334 37 H 3.257103 6.387251 7.988591 10.134695 3.502391 38 H 3.793028 1.917691 4.052203 9.744782 1.934180 39 H 5.279634 3.545859 4.959930 11.538291 2.710562 40 H 7.586494 6.078247 5.814418 15.074186 4.730545 41 H 7.581768 5.306429 5.862106 14.000430 4.714285 42 H 6.411676 3.228129 2.153186 12.902454 4.016876 43 H 3.359291 7.332841 8.684268 7.746478 5.836381 44 H 7.099446 2.103222 2.150451 11.912518 4.961054 45 H 4.111195 8.215038 9.827314 5.633538 7.107949 46 H 2.449446 5.890122 8.049909 5.652386 4.881707 47 H 5.847227 9.636966 11.397947 3.494361 8.904542 48 H 4.844669 7.767158 9.924091 3.495016 7.272293 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906175 3.070692 0.000000 15 C 1.505907 2.910762 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815236 4.491024 17 C 3.574690 3.638353 1.397083 3.634880 4.922796 18 C 3.676229 4.456998 5.914966 4.280831 2.221021 19 C 4.438904 4.407591 2.451919 4.834916 5.829555 20 C 4.749089 4.804724 2.442775 4.687738 6.175825 21 C 4.909985 2.534010 3.634325 6.129030 5.439157 22 C 3.914231 4.586003 6.197334 4.757830 2.438782 23 C 5.074091 5.089159 2.798008 5.178691 6.532380 24 C 4.942847 5.583375 7.054595 5.333744 3.585147 25 C 5.644442 3.478974 4.239389 6.575096 6.147340 26 C 6.174339 6.689002 8.337950 6.625998 4.732209 27 C 5.223897 5.877105 7.086911 5.359130 4.123813 28 C 7.366371 7.826517 9.445902 7.698088 5.979929 29 C 6.586786 7.142325 8.357112 6.633860 5.509510 30 C 7.548996 8.030299 9.460015 7.706660 6.310260 31 C 8.923408 9.354705 10.760540 9.011860 7.720640 32 H 1.094147 2.815008 2.634652 2.149604 2.107371 33 H 2.795884 1.092973 3.466926 4.150020 2.577796 34 H 2.768115 1.089819 2.828871 4.236819 3.133582 35 H 2.167495 4.190902 3.542933 1.090969 2.748220 36 H 2.172176 4.239831 2.696343 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718958 38 H 3.222931 2.410461 2.733030 3.787248 3.751536 39 H 3.766805 3.870740 2.131098 3.653952 4.951718 40 H 5.147912 5.092850 3.427756 5.608232 6.468621 41 H 5.633716 5.711319 3.427793 5.397123 7.034030 42 H 5.103228 2.873558 3.943610 6.408227 5.626189 43 H 4.947976 5.465553 7.199430 5.796786 3.498554 44 H 6.490815 4.462021 5.036974 7.289507 6.982584 45 H 6.362580 6.835361 8.594946 6.947783 4.863975 46 H 4.570994 5.313772 6.256659 4.578340 3.716733 47 H 8.305868 8.710997 10.422565 8.681277 6.876334 48 H 7.049161 7.596624 8.616339 6.950491 6.139693 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647957 6.826230 0.000000 19 C 1.385340 2.783679 8.007069 0.000000 20 C 2.759383 1.391800 8.160950 2.425645 0.000000 21 C 3.782021 4.309094 6.827776 4.543900 4.997736 22 C 6.662681 7.301193 1.373790 8.015556 8.567321 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925281 7.809829 1.470284 9.276081 9.178011 25 C 4.912322 4.342193 7.250756 5.585283 5.076647 26 C 9.127109 9.158268 2.511240 10.494066 10.524952 27 C 8.141625 7.607427 2.482773 9.440351 8.975628 28 C 10.326684 10.156573 3.780617 11.685558 11.535634 29 C 9.463102 8.776797 3.762801 10.745029 10.134822 30 C 10.483361 9.991451 4.273867 11.805597 11.364475 31 C 11.830053 11.210587 5.702420 13.137762 12.573764 32 H 2.737818 3.858819 4.307628 3.969749 4.826321 33 H 4.140019 4.492554 3.632044 5.471891 5.749145 34 H 2.893268 4.122074 4.798564 4.169400 5.116592 35 H 4.550993 3.846266 4.098338 5.569171 4.994369 36 H 3.348049 3.009737 5.347774 4.130050 3.849015 37 H 4.528150 4.636828 4.296973 5.490146 5.579957 38 H 4.022976 2.899906 4.938861 5.077744 4.220622 39 H 3.352777 1.084096 6.620219 3.867717 2.148203 40 H 2.152983 3.867064 8.657353 1.083441 3.411882 41 H 3.843460 2.165800 8.929849 3.401653 1.084155 42 H 3.715238 4.803182 7.102675 4.405651 5.371498 43 H 7.581468 8.341013 2.220580 8.923390 9.593669 44 H 5.798621 4.892387 7.953305 6.368251 5.533450 45 H 9.240216 9.540856 2.745887 10.611512 10.883358 46 H 7.392094 6.661529 2.670897 8.643552 8.015136 47 H 11.250889 11.180231 4.655769 12.619487 12.558933 48 H 9.811345 8.868626 4.630109 11.037387 10.191834 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078057 8.854813 0.000000 24 C 7.823583 2.538609 9.812083 0.000000 25 C 2.091004 7.662924 5.632894 7.946995 0.000000 26 C 8.830088 3.025599 11.106158 1.403782 9.024616 27 C 8.033452 3.778126 9.784094 1.403217 7.808458 28 C 9.876260 4.409584 12.213756 2.425957 9.857675 29 C 9.168053 4.960033 11.019541 2.426841 8.752654 30 C 10.034775 5.219182 12.180241 2.803776 9.738189 31 C 11.263680 6.624106 13.451996 4.232348 10.818058 32 H 4.950274 4.211274 4.844378 5.688427 6.038175 33 H 3.198198 3.824881 6.132032 4.663977 3.871289 34 H 2.646797 4.614965 5.108075 6.065480 4.137735 35 H 6.410643 4.871323 5.727636 4.901485 6.527759 36 H 6.153635 5.781519 4.316194 6.398558 6.582318 37 H 7.009719 4.634082 5.932935 5.355620 7.593208 38 H 3.677140 5.671162 5.124486 5.635200 3.138934 39 H 4.687775 7.285977 3.372923 7.434890 4.276768 40 H 5.058237 8.515222 2.162735 9.990016 6.336406 41 H 5.779361 9.439997 2.145526 9.850679 5.539510 42 H 1.081145 6.945172 5.175823 8.213217 3.150622 43 H 7.614994 1.080595 9.826207 2.948838 8.471470 44 H 3.136753 8.480574 6.223372 8.508547 1.081491 45 H 8.948349 2.727849 11.342788 2.165836 9.368917 46 H 7.467636 4.044522 8.888523 2.147345 7.142229 47 H 10.706141 5.068223 13.198773 3.408811 10.746334 48 H 9.522966 5.902198 11.179682 3.409988 8.887818 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141276 8.078496 7.520848 8.394520 33 H 5.708908 5.020496 6.821935 6.255146 7.063115 34 H 7.066279 6.558203 8.293712 7.864050 8.652152 35 H 6.255138 4.669664 7.192828 5.859496 7.028265 36 H 7.706665 6.350849 8.763921 7.593322 8.719458 37 H 6.541364 5.516188 7.632995 6.771062 7.737977 38 H 6.935051 5.329229 7.797759 6.404539 7.571043 39 H 8.812815 7.054065 9.703382 8.131104 9.404813 40 H 11.149470 10.261981 12.389697 11.594104 12.599175 41 H 11.223889 9.516785 12.161602 10.598417 11.881923 42 H 9.152444 8.580754 10.278406 9.771063 10.565781 43 H 2.917172 4.325205 4.254207 5.325420 5.300667 44 H 9.583591 8.222244 10.304532 9.045968 10.061593 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382912 3.251869 0.000000 34 H 10.015339 2.606357 1.778875 0.000000 35 H 8.269207 3.059450 4.266349 4.749415 0.000000 36 H 9.998168 2.496824 4.716711 4.527016 1.776029 37 H 9.045607 2.473854 4.854829 4.877628 1.774130 38 H 8.740931 4.034336 2.601024 3.460932 3.492710 39 H 10.555306 4.319340 4.530200 4.581148 3.546238 40 H 13.958022 4.494153 6.149627 4.650792 6.438187 41 H 13.028366 5.806300 6.602090 6.116050 5.556444 42 H 11.840506 4.914951 3.580303 2.546707 6.846378 43 H 6.634979 5.143111 4.667233 5.397817 5.926890 44 H 11.044917 6.969112 4.766343 5.189957 7.122293 45 H 4.580832 6.844874 5.867894 7.052060 6.736294 46 H 4.596554 5.573833 4.583294 6.086103 3.783331 47 H 2.676188 8.956406 7.685652 9.113518 8.221640 48 H 2.676179 8.048938 6.776146 8.410469 6.060122 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990212 4.822127 0.000000 39 H 3.171455 4.712191 2.412102 0.000000 40 H 4.931232 6.132759 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768501 2.498558 4.300578 42 H 6.420192 7.187048 4.508447 5.357785 4.701735 43 H 6.815410 5.592385 6.667623 8.347283 9.354867 44 H 7.266353 8.338938 3.662964 4.661080 7.154626 45 H 8.031765 6.782139 7.433380 9.307424 11.178193 46 H 5.501072 4.869664 4.466115 6.052905 9.516930 47 H 9.758052 8.562460 8.810667 10.753775 13.285687 48 H 7.826509 7.162053 6.520945 8.117771 11.943903 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485524 7.610399 0.000000 44 H 5.807110 4.167826 9.291390 0.000000 45 H 11.654832 9.148549 2.249669 10.009626 0.000000 46 H 8.508360 8.075447 4.798838 7.532805 4.298456 47 H 13.207288 11.061226 4.700579 11.198733 2.451503 48 H 10.550631 10.212608 6.348172 9.066357 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478953 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741266 0.0622988 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3019188235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000003300 -0.000002076 2 9 0.000000339 -0.000002334 -0.000000708 3 9 -0.000000132 0.000001429 -0.000000215 4 8 -0.000000215 0.000001579 0.000000653 5 7 0.000000040 -0.000000882 0.000002883 6 7 0.000000085 -0.000000319 -0.000001489 7 7 -0.000000155 0.000000480 0.000003942 8 7 -0.000000093 -0.000000998 0.000005454 9 7 -0.000000224 0.000002428 -0.000000030 10 6 -0.000000101 0.000000088 0.000000050 11 6 0.000000159 -0.000000411 -0.000001747 12 6 0.000000077 -0.000001417 0.000001355 13 6 0.000000064 0.000000426 0.000000144 14 6 -0.000000020 0.000001151 -0.000002788 15 6 0.000000099 -0.000000911 -0.000001642 16 6 0.000000152 -0.000000734 -0.000000571 17 6 -0.000000257 0.000001992 0.000000333 18 6 0.000000299 -0.000001255 -0.000001444 19 6 0.000000008 -0.000000499 -0.000000531 20 6 -0.000000223 0.000002372 0.000000243 21 6 0.000000009 -0.000002047 0.000003795 22 6 0.000000331 -0.000002663 -0.000001838 23 6 -0.000000189 0.000001046 -0.000000064 24 6 0.000000042 -0.000000442 -0.000001209 25 6 -0.000000187 0.000000075 0.000004844 26 6 0.000000161 -0.000001379 -0.000001243 27 6 -0.000000138 0.000001181 -0.000000587 28 6 0.000000214 -0.000000530 -0.000001137 29 6 -0.000000136 0.000001983 -0.000000507 30 6 -0.000000100 0.000001025 -0.000000490 31 6 -0.000000327 0.000001798 -0.000000262 32 1 0.000000205 -0.000001353 -0.000002131 33 1 0.000000128 -0.000001535 0.000001405 34 1 0.000000293 -0.000002479 0.000000887 35 1 -0.000000165 0.000002052 -0.000002443 36 1 -0.000000084 0.000001560 -0.000002923 37 1 0.000000083 0.000000702 -0.000004107 38 1 -0.000000287 0.000001467 0.000001803 39 1 -0.000000418 0.000002960 0.000000624 40 1 0.000000210 -0.000001451 -0.000000834 41 1 -0.000000434 0.000003571 0.000000545 42 1 0.000000261 -0.000003041 0.000003439 43 1 0.000000532 -0.000003794 -0.000001998 44 1 -0.000000381 0.000001230 0.000006084 45 1 0.000000315 -0.000002637 -0.000001608 46 1 -0.000000222 0.000001905 -0.000000684 47 1 0.000000168 -0.000001321 -0.000001097 48 1 -0.000000380 0.000003232 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000050 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 39 DE= 6.68D-11 DEPred=-1.88D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 2.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00272 0.00304 0.00396 0.00456 Eigenvalues --- 0.00509 0.00989 0.01186 0.01355 0.01494 Eigenvalues --- 0.01788 0.01815 0.01905 0.02046 0.02063 Eigenvalues --- 0.02127 0.02134 0.02151 0.02164 0.02173 Eigenvalues --- 0.02176 0.02186 0.02202 0.02215 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02450 Eigenvalues --- 0.02468 0.02505 0.02906 0.02966 0.03853 Eigenvalues --- 0.04744 0.04894 0.05112 0.05480 0.05553 Eigenvalues --- 0.05595 0.05688 0.05826 0.06107 0.06428 Eigenvalues --- 0.06808 0.07984 0.08887 0.09321 0.12248 Eigenvalues --- 0.14126 0.14913 0.15178 0.15942 0.15997 Eigenvalues --- 0.16002 0.16003 0.16006 0.16011 0.16025 Eigenvalues --- 0.16050 0.16094 0.16366 0.16834 0.17108 Eigenvalues --- 0.17740 0.18651 0.19676 0.21304 0.22016 Eigenvalues --- 0.22591 0.22664 0.23069 0.23565 0.23938 Eigenvalues --- 0.24150 0.24290 0.24607 0.24941 0.25014 Eigenvalues --- 0.25038 0.25585 0.25875 0.26422 0.26792 Eigenvalues --- 0.27536 0.28324 0.29353 0.30253 0.31778 Eigenvalues --- 0.32331 0.32982 0.33604 0.34447 0.34477 Eigenvalues --- 0.34525 0.34545 0.34780 0.34845 0.35164 Eigenvalues --- 0.35400 0.35431 0.35436 0.35478 0.35504 Eigenvalues --- 0.35553 0.35622 0.35896 0.35990 0.36498 Eigenvalues --- 0.37839 0.41113 0.41430 0.42195 0.42416 Eigenvalues --- 0.42959 0.43572 0.44334 0.45682 0.46077 Eigenvalues --- 0.46388 0.46850 0.47326 0.47535 0.47640 Eigenvalues --- 0.47947 0.48267 0.49883 0.50284 0.51929 Eigenvalues --- 0.52911 0.54259 0.55825 0.56579 0.61251 Eigenvalues --- 0.64394 0.66627 1.26827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.85256977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29243 0.70757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 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-0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 -0.00001 0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00001 0.00000 -0.00001 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00001 -0.00000 -0.00001 -3.13961 D105 3.14112 0.00000 0.00001 -0.00000 0.00000 3.14112 D106 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 -0.00000 0.00001 0.00000 0.00001 3.13965 D112 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.791264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714523 2.562695 2 9 0 -3.569186 -1.142762 1.731908 3 9 0 -7.010346 -1.112173 -1.438198 4 8 0 -0.873559 0.290268 -1.258484 5 7 0 -2.130709 2.040709 0.730747 6 7 0 1.550275 -1.017725 0.229858 7 7 0 -1.823373 2.743138 -0.382146 8 7 0 -3.484776 3.761557 0.751155 9 7 0 8.660958 0.929681 -1.670672 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256171 12 6 0 -1.438142 0.801589 1.025628 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805312 -2.513700 -0.940740 15 6 0 0.478422 -1.383341 0.866204 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242481 -1.770089 18 6 0 2.652167 -0.968562 1.055225 19 6 0 -5.304171 -1.134879 0.170777 20 6 0 -4.851005 -0.456603 -2.113590 21 6 0 -3.122139 2.659645 1.390304 22 6 0 2.404217 -1.316048 2.361010 23 6 0 -5.722419 -0.899778 -1.130725 24 6 0 3.948875 -0.565543 0.491435 25 6 0 -2.665695 3.762723 -0.326430 26 6 0 5.113806 -0.522470 1.273538 27 6 0 4.033864 -0.212313 -0.863933 28 6 0 6.325759 -0.139200 0.723651 29 6 0 5.240871 0.172585 -1.425717 30 6 0 6.396816 0.211582 -0.633210 31 6 0 7.644689 0.607351 -1.205047 32 1 0 -1.527032 -2.012008 1.020950 33 1 0 -0.380150 1.026611 1.182496 34 1 0 -1.859320 0.401277 1.947617 35 1 0 -0.152187 -2.100517 -1.710754 36 1 0 -1.796843 -2.677963 -1.370249 37 1 0 -0.403923 -3.479714 -0.623565 38 1 0 -1.072261 1.245530 -1.315178 39 1 0 -2.815625 0.095721 -2.522177 40 1 0 -5.989074 -1.482681 0.934836 41 1 0 -5.210880 -0.286113 -3.121963 42 1 0 -3.535529 2.282941 2.315549 43 1 0 3.087328 -1.361062 3.197083 44 1 0 -2.680001 4.529053 -1.089422 45 1 0 5.080893 -0.791480 2.324011 46 1 0 3.135426 -0.244016 -1.469690 47 1 0 7.219371 -0.110103 1.337854 48 1 0 5.294582 0.443788 -2.474764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075918 3.634009 6.201277 2.932833 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811918 7 N 5.930668 4.755766 6.548539 2.772488 1.351441 8 N 7.156479 5.002134 6.401262 4.786121 2.189802 9 N 9.352683 12.862698 15.805473 9.564819 11.111313 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672593 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660115 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136314 4.661205 21 C 5.959274 3.843805 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140506 5.872914 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641544 11.141222 5.201010 6.619000 25 C 7.072801 5.396002 6.623944 4.017265 2.090255 26 C 4.702403 8.717179 12.437698 6.551352 7.703733 27 C 4.977178 8.087676 11.095680 4.948844 6.754338 28 C 6.077503 9.996683 13.545182 7.479538 8.732921 29 C 6.294682 9.450812 12.318404 6.117848 7.904456 30 C 6.767070 10.331952 13.496382 7.297637 8.827501 31 C 8.191640 11.723463 14.757411 8.524315 10.067781 32 H 2.767165 2.330547 6.076500 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944199 6.934368 2.537869 5.198579 36 H 4.784385 3.888628 5.443981 3.110521 5.176052 37 H 3.821408 4.585683 7.064963 3.851811 5.940625 38 H 5.208255 4.606876 6.390207 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475228 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186081 6.699460 44 H 8.005961 6.396877 7.120180 4.610760 3.131548 45 H 4.433124 8.677434 12.667088 7.032777 7.909930 46 H 4.909746 7.483970 10.182897 4.049942 6.147688 47 H 6.775522 10.845028 14.532565 8.508630 9.613458 48 H 7.118557 9.938794 12.446154 6.288789 8.243811 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717748 12.704472 0.000000 10 C 3.235821 2.974532 4.501509 10.399023 0.000000 11 C 2.497226 4.452111 5.944580 10.053885 1.562112 12 C 3.588006 2.428959 3.609080 10.453624 1.547259 13 C 4.676163 3.424825 4.416698 11.841528 1.535095 14 C 3.026058 5.383569 7.029998 10.099502 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317759 4.702992 12.939792 2.577683 17 C 5.504729 3.703606 4.731827 12.236997 2.548759 18 C 1.377612 5.989425 7.754260 6.865815 4.444628 19 C 6.855701 5.240295 5.255675 14.236508 3.867899 20 C 6.839809 4.733159 5.278847 13.590110 3.844845 21 C 6.058146 2.198942 1.324473 12.296492 3.606687 22 C 2.315172 6.471044 7.940651 7.774611 4.816446 23 C 7.399809 5.388299 5.502414 14.509307 4.332995 24 C 2.454827 6.710393 8.605255 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752709 4.127464 26 C 3.746104 7.844102 9.620882 4.833157 6.830046 27 C 2.830774 6.578301 8.656218 4.833733 5.641960 28 C 4.880665 8.714300 10.557616 3.511189 7.934390 29 C 4.216428 7.589488 9.682789 3.511438 6.933393 30 C 5.073957 8.604843 10.590781 2.591975 7.984589 31 C 6.468516 9.740788 11.732038 1.163403 9.303489 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481118 2.160950 34 H 4.073034 3.303543 3.919835 11.137661 2.194402 35 H 2.799426 5.293303 7.178513 9.319616 2.833969 36 H 4.064471 5.510480 6.986908 11.066659 2.768336 37 H 3.257086 6.387254 7.988587 10.134657 3.502392 38 H 3.793040 1.917694 4.052203 9.744829 1.934180 39 H 5.279634 3.545859 4.959921 11.538306 2.710563 40 H 7.586499 6.078244 5.814403 15.074204 4.730544 41 H 7.581766 5.306427 5.862091 14.000439 4.714285 42 H 6.411700 3.228129 2.153186 12.902541 4.016871 43 H 3.359291 7.332825 8.684258 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912627 4.961053 45 H 4.111196 8.214968 9.827243 5.633538 7.107921 46 H 2.449448 5.890291 8.050083 5.652385 4.881771 47 H 5.847229 9.636940 11.397926 3.494361 8.904531 48 H 4.844671 7.767326 9.924277 3.495017 7.272349 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439159 22 C 3.914231 4.585995 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583401 7.054602 5.333736 3.585148 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174340 6.688991 8.337943 6.626008 4.732209 27 C 5.223898 5.877183 7.086940 5.359096 4.123814 28 C 7.366372 7.826521 9.445900 7.698092 5.979929 29 C 6.586788 7.142405 8.357143 6.633827 5.509512 30 C 7.548998 8.030343 9.460030 7.706645 6.310261 31 C 8.923410 9.354755 10.760559 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943600 6.408218 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362580 6.835311 8.594923 6.947809 4.863973 46 H 4.570996 5.313890 6.256705 4.578283 3.716736 47 H 8.305869 8.710981 10.422555 8.681291 6.876334 48 H 7.049163 7.596732 8.616383 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309085 6.827794 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809831 1.470284 9.276089 9.178012 25 C 4.912314 4.342184 7.250771 5.585273 5.076636 26 C 9.127106 9.158258 2.511240 10.494063 10.524943 27 C 8.141652 7.607450 2.482774 9.440373 8.975646 28 C 10.326686 10.156568 3.780616 11.685560 11.535629 29 C 9.463131 8.776822 3.762801 10.745053 10.134841 30 C 10.483378 9.991462 4.273868 11.805610 11.364483 31 C 11.830072 11.210601 5.702421 13.137778 12.573774 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893271 4.122076 4.798577 4.169404 5.116594 35 H 4.550984 3.846258 4.098337 5.569161 4.994358 36 H 3.348040 3.009738 5.347772 4.130039 3.849013 37 H 4.528147 4.636828 4.296965 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803172 7.102694 4.405636 5.371485 43 H 7.581469 8.341008 2.220580 8.923393 9.593666 44 H 5.798613 4.892379 7.953320 6.368241 5.533439 45 H 9.240199 9.540833 2.745885 10.611498 10.883338 46 H 7.392135 6.661568 2.670899 8.643585 8.015166 47 H 11.250884 11.180218 4.655769 12.619482 12.558921 48 H 9.811385 8.868663 4.630109 11.037420 10.191864 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823621 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632883 7.947033 0.000000 26 C 8.830078 3.025596 11.106152 1.403782 9.024600 27 C 8.033561 3.778126 9.784112 1.403217 7.808579 28 C 9.876271 4.409581 12.213754 2.425957 9.857683 29 C 9.168172 4.960033 11.019560 2.426841 8.752788 30 C 10.034845 5.219181 12.180250 2.803777 9.738266 31 C 11.263762 6.624105 13.452008 4.232348 10.818149 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664009 3.871290 34 H 2.646796 4.614959 5.108078 6.065504 4.137734 35 H 6.410641 4.871330 5.727625 4.901479 6.527760 36 H 6.153626 5.781523 4.316186 6.398551 6.582317 37 H 7.009714 4.634090 5.932932 5.355602 7.593207 38 H 3.677139 5.671149 5.124484 5.635215 3.138935 39 H 4.687768 7.285969 3.372922 7.434890 4.276762 40 H 5.058224 8.515226 2.162735 9.990024 6.336395 41 H 5.779350 9.439992 2.145526 9.850677 5.539499 42 H 1.081145 6.945168 5.175809 8.213255 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471457 44 H 3.136753 8.480563 6.223360 8.508585 1.081491 45 H 8.948285 2.727845 11.342772 2.165836 9.368843 46 H 7.467793 4.044525 8.888551 2.147345 7.142409 47 H 10.706123 5.068220 13.198765 3.408811 10.746309 48 H 9.523128 5.902198 11.179710 3.409988 8.888008 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708896 5.020590 6.821940 6.255239 7.063167 34 H 7.066271 6.558272 8.293717 7.864121 8.652193 35 H 6.255151 4.669630 7.192835 5.859464 7.028253 36 H 7.706674 6.350821 8.763926 7.593294 8.719446 37 H 6.541378 5.516126 7.632997 6.771000 7.737946 38 H 6.935034 5.329300 7.797756 6.404613 7.571079 39 H 8.812802 7.054088 9.703375 8.131129 9.404823 40 H 11.149470 10.262003 12.389700 11.594127 12.599189 41 H 11.223878 9.516798 12.161594 10.598432 11.881927 42 H 9.152437 8.580857 10.278419 9.771175 10.565849 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583574 8.222371 10.304540 9.046110 10.061674 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382969 3.251867 0.000000 34 H 10.015385 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854831 4.877628 1.774130 38 H 8.740973 4.034335 2.601023 3.460933 3.492713 39 H 10.555319 4.319344 4.530198 4.581150 3.546233 40 H 13.958038 4.494155 6.149627 4.650795 6.438177 41 H 13.028373 5.806305 6.602088 6.116052 5.556433 42 H 11.840585 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667220 5.397809 5.926897 44 H 11.045014 6.969109 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867836 7.052014 6.736322 46 H 4.596554 5.573831 4.583433 6.086204 3.783267 47 H 2.676188 8.956407 7.685634 9.113504 8.221656 48 H 2.676179 8.048935 6.776269 8.410564 6.060074 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357778 4.701719 43 H 6.815415 5.592394 6.667608 8.347275 9.354873 44 H 7.266354 8.338939 3.662965 4.661074 7.154616 45 H 8.031789 6.782184 7.433331 9.307398 11.178182 46 H 5.501024 4.869566 4.466235 6.052946 9.516961 47 H 9.758065 8.562479 8.810646 10.753760 13.285685 48 H 7.826467 7.161967 6.521052 8.117811 11.943934 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610393 0.000000 44 H 5.807098 4.167826 9.291375 0.000000 45 H 11.654811 9.148489 2.249662 10.009549 0.000000 46 H 8.508385 8.075592 4.798840 7.532993 4.298456 47 H 13.207274 11.061212 4.700575 11.198705 2.451503 48 H 10.550657 10.212759 6.348173 9.066561 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012325027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003143 -0.000002022 2 9 0.000000300 -0.000002322 -0.000000785 3 9 -0.000000152 0.000001417 -0.000000213 4 8 -0.000000173 0.000001467 0.000000597 5 7 0.000000122 -0.000001138 0.000002860 6 7 0.000000187 -0.000000162 -0.000001371 7 7 -0.000000251 0.000000354 0.000003812 8 7 -0.000000022 -0.000001044 0.000005092 9 7 -0.000000274 0.000002456 -0.000000034 10 6 -0.000000005 0.000000136 0.000000051 11 6 0.000000105 -0.000000418 -0.000001680 12 6 0.000000087 -0.000001297 0.000001299 13 6 -0.000000054 0.000000404 0.000000019 14 6 -0.000000036 0.000001078 -0.000002865 15 6 0.000000224 -0.000001076 -0.000001647 16 6 0.000000094 -0.000000789 -0.000000355 17 6 -0.000000289 0.000001988 0.000000283 18 6 0.000000148 -0.000001243 -0.000001457 19 6 0.000000099 -0.000000478 -0.000000476 20 6 -0.000000285 0.000002347 0.000000282 21 6 0.000000090 -0.000001842 0.000003847 22 6 0.000000419 -0.000002787 -0.000001924 23 6 -0.000000137 0.000001105 -0.000000185 24 6 0.000000073 -0.000000458 -0.000001148 25 6 -0.000000298 0.000000300 0.000005240 26 6 0.000000209 -0.000001362 -0.000001286 27 6 -0.000000132 0.000001232 -0.000000729 28 6 0.000000112 -0.000000642 -0.000000985 29 6 -0.000000232 0.000001993 -0.000000443 30 6 -0.000000075 0.000001055 -0.000000575 31 6 -0.000000240 0.000001787 -0.000000245 32 1 0.000000230 -0.000001347 -0.000002129 33 1 0.000000150 -0.000001506 0.000001440 34 1 0.000000258 -0.000002527 0.000000902 35 1 -0.000000142 0.000002085 -0.000002455 36 1 -0.000000087 0.000001581 -0.000002909 37 1 0.000000068 0.000000721 -0.000004093 38 1 -0.000000269 0.000001523 0.000001831 39 1 -0.000000371 0.000002942 0.000000658 40 1 0.000000200 -0.000001454 -0.000000818 41 1 -0.000000447 0.000003566 0.000000543 42 1 0.000000214 -0.000003061 0.000003491 43 1 0.000000512 -0.000003815 -0.000002039 44 1 -0.000000366 0.000001161 0.000006102 45 1 0.000000377 -0.000002657 -0.000001622 46 1 -0.000000206 0.000001937 -0.000000644 47 1 0.000000203 -0.000001344 -0.000001091 48 1 -0.000000391 0.000003274 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000027 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 40 DE= -2.73D-11 DEPred=-3.79D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00185 0.00330 0.00353 0.00481 Eigenvalues --- 0.00543 0.00978 0.01187 0.01362 0.01494 Eigenvalues --- 0.01786 0.01801 0.01904 0.02046 0.02062 Eigenvalues --- 0.02127 0.02135 0.02152 0.02162 0.02173 Eigenvalues --- 0.02175 0.02186 0.02202 0.02212 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02280 0.02443 Eigenvalues --- 0.02478 0.02505 0.02865 0.02975 0.03844 Eigenvalues --- 0.04736 0.04902 0.05048 0.05496 0.05552 Eigenvalues --- 0.05598 0.05685 0.05830 0.06135 0.06428 Eigenvalues --- 0.06800 0.07948 0.08901 0.09342 0.12358 Eigenvalues --- 0.14434 0.14928 0.15204 0.15942 0.15997 Eigenvalues --- 0.16002 0.16003 0.16008 0.16012 0.16021 Eigenvalues --- 0.16052 0.16094 0.16378 0.16730 0.17103 Eigenvalues --- 0.17810 0.18603 0.19658 0.21350 0.22044 Eigenvalues --- 0.22628 0.22710 0.23029 0.23617 0.24031 Eigenvalues --- 0.24147 0.24280 0.24609 0.24929 0.25011 Eigenvalues --- 0.25045 0.25526 0.25870 0.26388 0.26712 Eigenvalues --- 0.27520 0.28287 0.29363 0.30327 0.31743 Eigenvalues --- 0.32303 0.33074 0.33837 0.34448 0.34481 Eigenvalues --- 0.34521 0.34546 0.34728 0.34849 0.35185 Eigenvalues --- 0.35399 0.35427 0.35451 0.35487 0.35500 Eigenvalues --- 0.35565 0.35629 0.35902 0.36014 0.36490 Eigenvalues --- 0.37823 0.41096 0.41439 0.42176 0.42481 Eigenvalues --- 0.42942 0.43636 0.44430 0.45941 0.46090 Eigenvalues --- 0.46401 0.46830 0.47284 0.47561 0.47652 Eigenvalues --- 0.48062 0.48310 0.49757 0.50280 0.51947 Eigenvalues --- 0.53005 0.54372 0.55834 0.56500 0.61022 Eigenvalues --- 0.64399 0.67009 1.26706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.36995193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63194 0.36806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 -0.00000 0.00000 0.00000 2.10795 A38 2.19320 0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 -0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05664 -0.00000 -0.00000 0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 -0.00000 0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06647 0.00000 -0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 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3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.920366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714518 2.562701 2 9 0 -3.569187 -1.142757 1.731911 3 9 0 -7.010345 -1.112179 -1.438198 4 8 0 -0.873558 0.290264 -1.258484 5 7 0 -2.130708 2.040711 0.730741 6 7 0 1.550275 -1.017725 0.229862 7 7 0 -1.823370 2.743138 -0.382154 8 7 0 -3.484774 3.761560 0.751141 9 7 0 8.660953 0.929689 -1.670674 10 6 0 -1.561302 -0.209818 -0.138802 11 6 0 -0.886715 -1.562267 0.256176 12 6 0 -1.438142 0.801592 1.025626 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805312 -2.513703 -0.940731 15 6 0 0.478422 -1.383339 0.866209 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519363 -0.242487 -1.770090 18 6 0 2.652167 -0.968561 1.055228 19 6 0 -5.304171 -1.134879 0.170778 20 6 0 -4.851003 -0.456611 -2.113591 21 6 0 -3.122139 2.659649 1.390294 22 6 0 2.404218 -1.316044 2.361014 23 6 0 -5.722418 -0.899782 -1.130725 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665691 3.762723 -0.326442 26 6 0 5.113813 -0.522503 1.273530 27 6 0 4.033855 -0.212280 -0.863923 28 6 0 6.325765 -0.139232 0.723642 29 6 0 5.240861 0.172621 -1.425707 30 6 0 6.396813 0.211585 -0.633210 31 6 0 7.644685 0.607356 -1.205048 32 1 0 -1.527032 -2.012005 1.020956 33 1 0 -0.380150 1.026613 1.182495 34 1 0 -1.859322 0.401283 1.947616 35 1 0 -0.152187 -2.100523 -1.710746 36 1 0 -1.796843 -2.677968 -1.370240 37 1 0 -0.403923 -3.479717 -0.623553 38 1 0 -1.072259 1.245525 -1.315180 39 1 0 -2.815623 0.095713 -2.522177 40 1 0 -5.989075 -1.482679 0.934837 41 1 0 -5.210878 -0.286123 -3.121964 42 1 0 -3.535531 2.282948 2.315539 43 1 0 3.087329 -1.361054 3.197087 44 1 0 -2.679995 4.529051 -1.089436 45 1 0 5.080907 -0.791543 2.323996 46 1 0 3.135411 -0.243957 -1.469672 47 1 0 7.219383 -0.110161 1.337838 48 1 0 5.294566 0.443850 -2.474749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075921 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130650 4.811917 7 N 5.930669 4.755768 6.548542 2.772488 1.351441 8 N 7.156482 5.002136 6.401264 4.786120 2.189802 9 N 9.352683 12.862696 15.805469 9.564814 11.111306 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919236 14 C 3.916173 4.081852 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259414 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400982 5.660116 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661206 21 C 5.959278 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008940 10.154288 5.140506 5.872917 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641545 11.141221 5.201008 6.619000 25 C 7.072803 5.396004 6.623948 4.017265 2.090255 26 C 4.702403 8.717185 12.437700 6.551359 7.703751 27 C 4.977178 8.087670 11.095673 4.948831 6.754315 28 C 6.077503 9.996687 13.545184 7.479542 8.732935 29 C 6.294681 9.450805 12.318397 6.117836 7.904433 30 C 6.767069 10.331951 13.496379 7.297634 8.827496 31 C 8.191640 11.723462 14.757407 8.524310 10.067775 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270996 3.895893 7.443248 2.596929 2.072904 34 H 3.416337 2.313920 6.347230 3.356059 2.059650 35 H 4.384975 4.944198 6.934366 2.537869 5.198579 36 H 4.784384 3.888627 5.443980 3.110521 5.176052 37 H 3.821407 4.585683 7.064962 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866813 3.475228 6.139361 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186080 6.699462 44 H 8.005963 6.396879 7.120185 4.610760 3.131548 45 H 4.433125 8.677445 12.667095 7.032789 7.909964 46 H 4.909745 7.483958 10.182886 4.049917 6.147646 47 H 6.775523 10.845036 14.532569 8.508638 9.613482 48 H 7.118557 9.938784 12.446143 6.288770 8.243775 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613554 10.717738 12.704463 0.000000 10 C 3.235821 2.974533 4.501509 10.399020 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453620 1.547259 13 C 4.676163 3.424827 4.416699 11.841524 1.535095 14 C 3.026058 5.383570 7.029998 10.099503 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317762 4.702993 12.939789 2.577683 17 C 5.504728 3.703608 4.731828 12.236993 2.548759 18 C 1.377612 5.989424 7.754261 6.865814 4.444628 19 C 6.855701 5.240298 5.255677 14.236505 3.867899 20 C 6.839808 4.733162 5.278847 13.590105 3.844845 21 C 6.058146 2.198941 1.324473 12.296486 3.606687 22 C 2.315172 6.471045 7.940654 7.774611 4.816447 23 C 7.399808 5.388302 5.502416 14.509303 4.332995 24 C 2.454826 6.710390 8.605255 5.395751 5.557498 25 C 6.398165 1.323693 1.353545 11.752698 4.127464 26 C 3.746104 7.844119 9.620904 4.833157 6.830052 27 C 2.830774 6.578273 8.656190 4.833733 5.641949 28 C 4.880664 8.714312 10.557633 3.511189 7.934395 29 C 4.216427 7.589461 9.682761 3.511437 6.933383 30 C 5.073956 8.604836 10.590776 2.591975 7.984586 31 C 6.468515 9.740779 11.732031 1.163403 9.303486 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968732 2.734495 4.159891 9.481114 2.160950 34 H 4.073035 3.303544 3.919835 11.137658 2.194401 35 H 2.799426 5.293303 7.178513 9.319615 2.833969 36 H 4.064471 5.510481 6.986908 11.066659 2.768336 37 H 3.257086 6.387255 7.988587 10.134659 3.502392 38 H 3.793039 1.917693 4.052202 9.744822 1.934180 39 H 5.279633 3.545860 4.959921 11.538301 2.710563 40 H 7.586499 6.078248 5.814405 15.074201 4.730544 41 H 7.581765 5.306430 5.862091 14.000433 4.714285 42 H 6.411701 3.228129 2.153186 12.902536 4.016871 43 H 3.359291 7.332824 8.684260 7.746476 5.836375 44 H 7.099468 2.103222 2.150451 11.912613 4.961054 45 H 4.111195 8.215002 9.827285 5.633539 7.107934 46 H 2.449447 5.890241 8.050034 5.652385 4.881752 47 H 5.847228 9.636963 11.397957 3.494361 8.904540 48 H 4.844671 7.767283 9.924232 3.495017 7.272334 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914968 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583401 7.054601 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689006 8.337948 6.626000 4.732208 27 C 5.223897 5.877166 7.086931 5.359104 4.123814 28 C 7.366372 7.826532 9.445904 7.698085 5.979929 29 C 6.586787 7.142389 8.357134 6.633834 5.509511 30 C 7.548997 8.030341 9.460028 7.706645 6.310261 31 C 8.923409 9.354752 10.760555 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943598 6.408218 5.626192 43 H 4.947976 5.465544 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362579 6.835338 8.594933 6.947795 4.863973 46 H 4.570995 5.313857 6.256689 4.578300 3.716736 47 H 8.305868 8.710999 10.422562 8.681280 6.876334 48 H 7.049162 7.596707 8.616369 6.950456 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309084 6.827796 4.543889 4.997725 22 C 6.662684 7.301188 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809830 1.470284 9.276088 9.178011 25 C 4.912316 4.342186 7.250771 5.585276 5.076639 26 C 9.127111 9.158262 2.511240 10.494067 10.524946 27 C 8.141645 7.607441 2.482774 9.440367 8.975638 28 C 10.326690 10.156570 3.780616 11.685563 11.535630 29 C 9.463124 8.776813 3.762801 10.745046 10.134833 30 C 10.483376 9.991458 4.273867 11.805608 11.364479 31 C 11.830069 11.210597 5.702420 13.137775 12.573770 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492553 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798580 4.169403 5.116594 35 H 4.550984 3.846257 4.098335 5.569160 4.994357 36 H 3.348039 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579955 38 H 4.022974 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803170 7.102697 4.405636 5.371484 43 H 7.581471 8.341008 2.220580 8.923394 9.593666 44 H 5.798616 4.892382 7.953319 6.368245 5.533442 45 H 9.240209 9.540841 2.745885 10.611506 10.883345 46 H 7.392122 6.661552 2.670898 8.643574 8.015152 47 H 11.250891 11.180223 4.655769 12.619488 12.558925 48 H 9.811373 8.868649 4.630109 11.037409 10.191851 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823621 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632886 7.947031 0.000000 26 C 8.830098 3.025597 11.106155 1.403782 9.024620 27 C 8.033538 3.778126 9.784105 1.403217 7.808550 28 C 9.876288 4.409582 12.213756 2.425957 9.857698 29 C 9.168149 4.960033 11.019553 2.426841 8.752759 30 C 10.034842 5.219181 12.180247 2.803777 9.738258 31 C 11.263757 6.624105 13.452005 4.232348 10.818140 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664009 3.871290 34 H 2.646797 4.614963 5.108078 6.065506 4.137735 35 H 6.410640 4.871328 5.727624 4.901477 6.527760 36 H 6.153626 5.781522 4.316185 6.398551 6.582318 37 H 7.009714 4.634088 5.932931 5.355601 7.593208 38 H 3.677138 5.671149 5.124485 5.635213 3.138935 39 H 4.687766 7.285969 3.372922 7.434888 4.276762 40 H 5.058226 8.515228 2.162735 9.990024 6.336399 41 H 5.779349 9.439993 2.145526 9.850676 5.539501 42 H 1.081145 6.945173 5.175807 8.213256 3.150622 43 H 7.614989 1.080595 9.826208 2.948837 8.471457 44 H 3.136752 8.480564 6.223365 8.508582 1.081491 45 H 8.948324 2.727845 11.342780 2.165836 9.368882 46 H 7.467749 4.044524 8.888539 2.147345 7.142356 47 H 10.706152 5.068221 13.198770 3.408811 10.746337 48 H 9.523090 5.902198 11.179699 3.409988 8.887959 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708913 5.020570 6.821953 6.255221 7.063164 34 H 7.066285 6.558258 8.293728 7.864108 8.652192 35 H 6.255143 4.669638 7.192828 5.859471 7.028252 36 H 7.706667 6.350828 8.763919 7.593300 8.719445 37 H 6.541365 5.516140 7.632986 6.771013 7.737947 38 H 6.935044 5.329281 7.797764 6.404594 7.571074 39 H 8.812806 7.054078 9.703377 8.131119 9.404818 40 H 11.149474 10.261997 12.389703 11.594121 12.599188 41 H 11.223880 9.516790 12.161595 10.598423 11.881923 42 H 9.152458 8.580836 10.278437 9.771155 10.565847 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583593 8.222339 10.304554 9.046078 10.061665 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382966 3.251866 0.000000 34 H 10.015384 2.606352 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877628 1.774130 38 H 8.740967 4.034335 2.601023 3.460932 3.492713 39 H 10.555314 4.319345 4.530199 4.581150 3.546233 40 H 13.958036 4.494155 6.149627 4.650794 6.438175 41 H 13.028368 5.806305 6.602088 6.116052 5.556432 42 H 11.840582 4.914940 3.580306 2.546705 6.846372 43 H 6.634977 5.143113 4.667221 5.397812 5.926896 44 H 11.045002 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844874 5.867867 7.052041 6.736308 46 H 4.596554 5.573832 4.583396 6.086178 3.783286 47 H 2.676188 8.956406 7.685655 9.113523 8.221645 48 H 2.676179 8.048936 6.776241 8.410543 6.060086 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931217 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508445 5.357776 4.701719 43 H 6.815414 5.592393 6.667607 8.347275 9.354874 44 H 7.266356 8.338939 3.662965 4.661076 7.154620 45 H 8.031776 6.782160 7.433351 9.307406 11.178190 46 H 5.501039 4.869594 4.466198 6.052929 9.516951 47 H 9.758055 8.562462 8.810660 10.753765 13.285691 48 H 7.826478 7.161989 6.521023 8.117796 11.943924 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807102 4.167826 9.291375 0.000000 45 H 11.654817 9.148529 2.249664 10.009588 0.000000 46 H 8.508372 8.075553 4.798839 7.532937 4.298456 47 H 13.207278 11.061241 4.700576 11.198734 2.451503 48 H 10.550644 10.212725 6.348172 9.066508 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012938864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2784 1544. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1626 757. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000437 -0.000003090 -0.000002119 2 9 0.000000312 -0.000002325 -0.000000735 3 9 -0.000000167 0.000001413 -0.000000218 4 8 -0.000000209 0.000001473 0.000000593 5 7 -0.000000112 -0.000000954 0.000003055 6 7 0.000000076 -0.000000233 -0.000001350 7 7 -0.000000119 0.000000321 0.000003621 8 7 -0.000000086 -0.000001244 0.000005358 9 7 -0.000000312 0.000002424 -0.000000014 10 6 -0.000000022 0.000000039 0.000000109 11 6 0.000000086 -0.000000373 -0.000001681 12 6 0.000000140 -0.000001392 0.000001306 13 6 -0.000000054 0.000000432 -0.000000033 14 6 -0.000000023 0.000001100 -0.000002863 15 6 0.000000193 -0.000001118 -0.000001649 16 6 0.000000090 -0.000000773 -0.000000447 17 6 -0.000000224 0.000001983 0.000000372 18 6 0.000000194 -0.000001157 -0.000001476 19 6 0.000000081 -0.000000483 -0.000000493 20 6 -0.000000310 0.000002345 0.000000272 21 6 0.000000069 -0.000001849 0.000003863 22 6 0.000000415 -0.000002870 -0.000001848 23 6 -0.000000115 0.000001106 -0.000000136 24 6 0.000000111 -0.000000434 -0.000001170 25 6 -0.000000182 0.000000296 0.000005134 26 6 0.000000200 -0.000001346 -0.000001282 27 6 -0.000000109 0.000001226 -0.000000765 28 6 0.000000093 -0.000000627 -0.000000945 29 6 -0.000000248 0.000001953 -0.000000444 30 6 -0.000000118 0.000001056 -0.000000598 31 6 -0.000000150 0.000001834 -0.000000289 32 1 0.000000255 -0.000001352 -0.000002130 33 1 0.000000124 -0.000001479 0.000001437 34 1 0.000000267 -0.000002501 0.000000883 35 1 -0.000000161 0.000002068 -0.000002440 36 1 -0.000000072 0.000001580 -0.000002906 37 1 0.000000065 0.000000729 -0.000004102 38 1 -0.000000239 0.000001569 0.000001791 39 1 -0.000000377 0.000002943 0.000000650 40 1 0.000000209 -0.000001454 -0.000000823 41 1 -0.000000453 0.000003573 0.000000527 42 1 0.000000258 -0.000003011 0.000003384 43 1 0.000000534 -0.000003821 -0.000002009 44 1 -0.000000373 0.000001201 0.000006059 45 1 0.000000400 -0.000002632 -0.000001604 46 1 -0.000000200 0.000001922 -0.000000641 47 1 0.000000213 -0.000001327 -0.000001076 48 1 -0.000000386 0.000003259 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000019 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 41 DE= -4.00D-11 DEPred=-8.92D-12 R= 4.49D+00 Trust test= 4.49D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00046 0.00243 0.00305 0.00365 0.00463 Eigenvalues --- 0.00509 0.00986 0.01191 0.01359 0.01495 Eigenvalues --- 0.01788 0.01821 0.01905 0.02046 0.02063 Eigenvalues --- 0.02127 0.02135 0.02151 0.02164 0.02173 Eigenvalues --- 0.02176 0.02186 0.02202 0.02214 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02445 Eigenvalues --- 0.02474 0.02505 0.02838 0.02966 0.03853 Eigenvalues --- 0.04743 0.04907 0.05118 0.05510 0.05549 Eigenvalues --- 0.05597 0.05687 0.05838 0.06111 0.06430 Eigenvalues --- 0.06815 0.07995 0.08891 0.09320 0.12298 Eigenvalues --- 0.14198 0.14945 0.15209 0.15944 0.15997 Eigenvalues --- 0.16002 0.16003 0.16007 0.16012 0.16026 Eigenvalues --- 0.16050 0.16095 0.16375 0.16848 0.17123 Eigenvalues --- 0.17780 0.18672 0.19784 0.21250 0.22031 Eigenvalues --- 0.22609 0.22693 0.23080 0.23584 0.23957 Eigenvalues --- 0.24164 0.24278 0.24610 0.24937 0.25014 Eigenvalues --- 0.25043 0.25585 0.25876 0.26412 0.26810 Eigenvalues --- 0.27538 0.28333 0.29369 0.30352 0.31749 Eigenvalues --- 0.32378 0.33148 0.33715 0.34447 0.34475 Eigenvalues --- 0.34526 0.34563 0.34777 0.34842 0.35150 Eigenvalues --- 0.35399 0.35433 0.35440 0.35479 0.35505 Eigenvalues --- 0.35550 0.35621 0.35901 0.36006 0.36460 Eigenvalues --- 0.37900 0.41156 0.41446 0.42215 0.42370 Eigenvalues --- 0.42972 0.43459 0.44374 0.45721 0.46083 Eigenvalues --- 0.46373 0.46884 0.47302 0.47543 0.47650 Eigenvalues --- 0.47954 0.48314 0.49891 0.50243 0.51945 Eigenvalues --- 0.52925 0.54316 0.55780 0.56607 0.61261 Eigenvalues --- 0.64385 0.66526 1.26970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.22207610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62522 0.37478 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 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 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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 0.000007 0.000004 NO Predicted change in Energy=-2.160686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714523 2.562698 2 9 0 -3.569186 -1.142758 1.731911 3 9 0 -7.010347 -1.112175 -1.438195 4 8 0 -0.873559 0.290263 -1.258486 5 7 0 -2.130707 2.040710 0.730741 6 7 0 1.550274 -1.017725 0.229860 7 7 0 -1.823370 2.743136 -0.382154 8 7 0 -3.484771 3.761560 0.751146 9 7 0 8.660954 0.929692 -1.670671 10 6 0 -1.561302 -0.209818 -0.138803 11 6 0 -0.886716 -1.562268 0.256173 12 6 0 -1.438140 0.801590 1.025625 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805313 -2.513703 -0.940735 15 6 0 0.478422 -1.383341 0.866207 16 6 0 -3.968980 -0.907487 0.461858 17 6 0 -3.519365 -0.242486 -1.770089 18 6 0 2.652167 -0.968563 1.055227 19 6 0 -5.304171 -1.134878 0.170780 20 6 0 -4.851005 -0.456608 -2.113589 21 6 0 -3.122135 2.659649 1.390297 22 6 0 2.404217 -1.316049 2.361012 23 6 0 -5.722419 -0.899780 -1.130723 24 6 0 3.948874 -0.565544 0.491437 25 6 0 -2.665690 3.762723 -0.326440 26 6 0 5.113810 -0.522491 1.273534 27 6 0 4.033858 -0.212291 -0.863926 28 6 0 6.325762 -0.139219 0.723646 29 6 0 5.240864 0.172610 -1.425710 30 6 0 6.396813 0.211586 -0.633208 31 6 0 7.644685 0.607358 -1.205046 32 1 0 -1.527032 -2.012007 1.020953 33 1 0 -0.380149 1.026611 1.182493 34 1 0 -1.859320 0.401281 1.947615 35 1 0 -0.152187 -2.100523 -1.710750 36 1 0 -1.796844 -2.677966 -1.370244 37 1 0 -0.403925 -3.479718 -0.623557 38 1 0 -1.072260 1.245525 -1.315181 39 1 0 -2.815625 0.095714 -2.522177 40 1 0 -5.989075 -1.482677 0.934839 41 1 0 -5.210880 -0.286120 -3.121962 42 1 0 -3.535525 2.282948 2.315543 43 1 0 3.087328 -1.361062 3.197084 44 1 0 -2.679995 4.529051 -1.089434 45 1 0 5.080902 -0.791521 2.324002 46 1 0 3.135416 -0.243977 -1.469678 47 1 0 7.219378 -0.110139 1.337845 48 1 0 5.294571 0.443831 -2.474753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611013 4.273457 6.297563 0.000000 5 N 5.075921 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130651 4.811915 7 N 5.930670 4.755766 6.548540 2.772487 1.351441 8 N 7.156482 5.002135 6.401265 4.786121 2.189802 9 N 9.352683 12.862695 15.805471 9.564815 11.111304 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081853 6.380767 2.822738 5.029233 15 C 1.749953 4.146138 7.839991 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400983 5.660114 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959277 3.843807 6.111073 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140507 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641543 11.141221 5.201009 6.618998 25 C 7.072803 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717182 12.437699 6.551357 7.703742 27 C 4.977178 8.087671 11.095676 4.948836 6.754320 28 C 6.077503 9.996684 13.545183 7.479540 8.732927 29 C 6.294682 9.450806 12.318400 6.117840 7.904437 30 C 6.767070 10.331950 13.496380 7.297635 8.827494 31 C 8.191640 11.723461 14.757409 8.524311 10.067773 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270997 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347230 3.356059 2.059650 35 H 4.384975 4.944199 6.934368 2.537869 5.198579 36 H 4.784384 3.888628 5.443981 3.110520 5.176052 37 H 3.821406 4.585683 7.064963 3.851811 5.940625 38 H 5.208257 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866812 3.475229 6.139364 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186082 6.699462 44 H 8.005964 6.396879 7.120183 4.610760 3.131548 45 H 4.433125 8.677440 12.667092 7.032786 7.909950 46 H 4.909745 7.483961 10.182891 4.049925 6.147658 47 H 6.775522 10.845031 14.532568 8.508635 9.613470 48 H 7.118557 9.938786 12.446148 6.288776 8.243783 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613555 10.717737 12.704460 0.000000 10 C 3.235820 2.974532 4.501510 10.399020 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588004 2.428959 3.609080 10.453618 1.547259 13 C 4.676163 3.424826 4.416700 11.841525 1.535095 14 C 3.026059 5.383569 7.029999 10.099504 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702994 12.939789 2.577683 17 C 5.504728 3.703607 4.731829 12.236994 2.548759 18 C 1.377612 5.989424 7.754259 6.865815 4.444628 19 C 6.855701 5.240296 5.255677 14.236505 3.867899 20 C 6.839809 4.733161 5.278849 13.590108 3.844845 21 C 6.058144 2.198942 1.324473 12.296482 3.606687 22 C 2.315172 6.471046 7.940652 7.774611 4.816447 23 C 7.399809 5.388300 5.502417 14.509305 4.332995 24 C 2.454826 6.710389 8.605252 5.395751 5.557498 25 C 6.398164 1.323693 1.353545 11.752696 4.127465 26 C 3.746104 7.844111 9.620893 4.833157 6.830049 27 C 2.830774 6.578280 8.656196 4.833733 5.641952 28 C 4.880664 8.714305 10.557623 3.511189 7.934392 29 C 4.216427 7.589467 9.682766 3.511438 6.933386 30 C 5.073957 8.604835 10.590772 2.591975 7.984586 31 C 6.468516 9.740778 11.732027 1.163403 9.303486 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968729 2.734495 4.159890 9.481111 2.160950 34 H 4.073032 3.303544 3.919835 11.137655 2.194401 35 H 2.799427 5.293303 7.178514 9.319617 2.833969 36 H 4.064472 5.510479 6.986909 11.066661 2.768336 37 H 3.257088 6.387254 7.988587 10.134661 3.502392 38 H 3.793039 1.917693 4.052203 9.744823 1.934180 39 H 5.279634 3.545859 4.959922 11.538303 2.710562 40 H 7.586498 6.078246 5.814405 15.074201 4.730544 41 H 7.581766 5.306428 5.862093 14.000437 4.714285 42 H 6.411698 3.228129 2.153186 12.902531 4.016872 43 H 3.359291 7.332827 8.684260 7.746476 5.836375 44 H 7.099467 2.103222 2.150451 11.912612 4.961054 45 H 4.111195 8.214989 9.827267 5.633538 7.107929 46 H 2.449447 5.890256 8.050047 5.652385 4.881757 47 H 5.847228 9.636953 11.397941 3.494361 8.904536 48 H 4.844671 7.767294 9.924242 3.495017 7.272338 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457009 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583399 7.054601 5.333736 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688999 8.337946 6.626004 4.732208 27 C 5.223898 5.877170 7.086934 5.359102 4.123814 28 C 7.366372 7.826525 9.445902 7.698089 5.979929 29 C 6.586787 7.142391 8.357137 6.633833 5.509511 30 C 7.548997 8.030338 9.460028 7.706647 6.310261 31 C 8.923410 9.354749 10.760556 9.011845 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626191 43 H 4.947976 5.465544 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835327 8.594930 6.947801 4.863973 46 H 4.570996 5.313866 6.256695 4.578295 3.716736 47 H 8.305868 8.710990 10.422559 8.681285 6.876334 48 H 7.049163 7.596712 8.616374 6.950453 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309086 6.827793 4.543890 4.997727 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276088 9.178012 25 C 4.912315 4.342186 7.250770 5.585275 5.076639 26 C 9.127108 9.158261 2.511240 10.494065 10.524945 27 C 8.141647 7.607445 2.482774 9.440369 8.975641 28 C 10.326688 10.156569 3.780616 11.685561 11.535630 29 C 9.463125 8.776816 3.762801 10.745048 10.134836 30 C 10.483376 9.991460 4.273868 11.805609 11.364481 31 C 11.830069 11.210598 5.702420 13.137776 12.573772 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632059 5.471891 5.749144 34 H 2.893270 4.122076 4.798577 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569161 4.994359 36 H 3.348040 3.009738 5.347772 4.130039 3.849012 37 H 4.528147 4.636827 4.296965 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803173 7.102693 4.405638 5.371486 43 H 7.581469 8.341008 2.220580 8.923393 9.593666 44 H 5.798615 4.892381 7.953318 6.368243 5.533441 45 H 9.240205 9.540838 2.745885 10.611503 10.883343 46 H 7.392126 6.661558 2.670899 8.643578 8.015158 47 H 11.250887 11.180222 4.655769 12.619485 12.558924 48 H 9.811377 8.868655 4.630109 11.037413 10.191856 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078046 8.854813 0.000000 24 C 7.823618 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947029 0.000000 26 C 8.830087 3.025597 11.106154 1.403782 9.024610 27 C 8.033542 3.778126 9.784108 1.403217 7.808557 28 C 9.876277 4.409582 12.213755 2.425957 9.857689 29 C 9.168152 4.960033 11.019556 2.426841 8.752765 30 C 10.034838 5.219181 12.180248 2.803777 9.738257 31 C 11.263753 6.624105 13.452006 4.232348 10.818138 32 H 4.950267 4.211275 4.844381 5.688427 6.038171 33 H 3.198200 3.824873 6.132031 4.664006 3.871289 34 H 2.646797 4.614961 5.108078 6.065503 4.137735 35 H 6.410641 4.871328 5.727626 4.901479 6.527760 36 H 6.153627 5.781522 4.316186 6.398552 6.582317 37 H 7.009715 4.634088 5.932932 5.355603 7.593208 38 H 3.677139 5.671151 5.124484 5.635213 3.138935 39 H 4.687768 7.285970 3.372922 7.434890 4.276763 40 H 5.058226 8.515226 2.162735 9.990024 6.336398 41 H 5.779351 9.439993 2.145526 9.850677 5.539501 42 H 1.081145 6.945170 5.175810 8.213252 3.150622 43 H 7.614988 1.080595 9.826207 2.948837 8.471459 44 H 3.136753 8.480564 6.223363 8.508581 1.081491 45 H 8.948307 2.727845 11.342777 2.165836 9.368866 46 H 7.467761 4.044524 8.888544 2.147345 7.142372 47 H 10.706137 5.068221 13.198768 3.408811 10.746323 48 H 9.523098 5.902198 11.179703 3.409988 8.887972 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708904 5.020574 6.821945 6.255223 7.063161 34 H 7.066278 6.558260 8.293721 7.864109 8.652189 35 H 6.255146 4.669637 7.192831 5.859469 7.028254 36 H 7.706670 6.350826 8.763923 7.593299 8.719447 37 H 6.541371 5.516137 7.632992 6.771011 7.737949 38 H 6.935040 5.329287 7.797760 6.404599 7.571075 39 H 8.812805 7.054082 9.703377 8.131123 9.404821 40 H 11.149471 10.261999 12.389701 11.594123 12.599188 41 H 11.223880 9.516794 12.161596 10.598427 11.881926 42 H 9.152446 8.580839 10.278425 9.771157 10.565843 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583584 8.222347 10.304546 9.046085 10.061664 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382963 3.251867 0.000000 34 H 10.015381 2.606353 1.778875 0.000000 35 H 8.269194 3.059450 4.266355 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045576 2.473855 4.854831 4.877628 1.774130 38 H 8.740968 4.034335 2.601023 3.460932 3.492713 39 H 10.555316 4.319344 4.530199 4.581150 3.546233 40 H 13.958036 4.494155 6.149627 4.650794 6.438177 41 H 13.028370 5.806304 6.602088 6.116052 5.556433 42 H 11.840577 4.914941 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667222 5.397810 5.926896 44 H 11.045001 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867855 7.052029 6.736314 46 H 4.596554 5.573832 4.583405 6.086184 3.783281 47 H 2.676188 8.956406 7.685645 9.113513 8.221650 48 H 2.676179 8.048936 6.776246 8.410547 6.060083 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508446 5.357778 4.701721 43 H 6.815414 5.592393 6.667609 8.347276 9.354872 44 H 7.266355 8.338939 3.662965 4.661076 7.154619 45 H 8.031781 6.782170 7.433344 9.307404 11.178186 46 H 5.501034 4.869586 4.466209 6.052936 9.516954 47 H 9.758060 8.562471 8.810654 10.753763 13.285687 48 H 7.826475 7.161984 6.521031 8.117802 11.943928 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485520 7.610395 0.000000 44 H 5.807101 4.167826 9.291377 0.000000 45 H 11.654816 9.148511 2.249663 10.009572 0.000000 46 H 8.508377 8.075563 4.798840 7.532953 4.298456 47 H 13.207277 11.061225 4.700575 11.198721 2.451503 48 H 10.550650 10.212731 6.348172 9.066522 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013014480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2628. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2357 2250. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000452 -0.000003160 -0.000002149 2 9 0.000000318 -0.000002324 -0.000000724 3 9 -0.000000159 0.000001418 -0.000000217 4 8 -0.000000197 0.000001470 0.000000616 5 7 -0.000000195 -0.000000958 0.000003121 6 7 -0.000000011 -0.000000280 -0.000001372 7 7 -0.000000051 0.000000404 0.000003630 8 7 -0.000000081 -0.000001288 0.000005460 9 7 -0.000000257 0.000002439 -0.000000040 10 6 -0.000000028 0.000000046 0.000000074 11 6 0.000000132 -0.000000387 -0.000001662 12 6 0.000000170 -0.000001438 0.000001302 13 6 -0.000000050 0.000000428 0.000000014 14 6 -0.000000019 0.000001108 -0.000002851 15 6 0.000000179 -0.000001031 -0.000001657 16 6 0.000000099 -0.000000758 -0.000000503 17 6 -0.000000229 0.000001987 0.000000373 18 6 0.000000227 -0.000001198 -0.000001509 19 6 0.000000083 -0.000000484 -0.000000487 20 6 -0.000000290 0.000002349 0.000000264 21 6 0.000000052 -0.000001809 0.000003816 22 6 0.000000383 -0.000002809 -0.000001774 23 6 -0.000000140 0.000001086 -0.000000124 24 6 0.000000114 -0.000000430 -0.000001207 25 6 -0.000000209 0.000000272 0.000005041 26 6 0.000000250 -0.000001359 -0.000001249 27 6 -0.000000075 0.000001254 -0.000000791 28 6 0.000000146 -0.000000587 -0.000001115 29 6 -0.000000118 0.000001980 -0.000000364 30 6 -0.000000054 0.000001080 -0.000000648 31 6 -0.000000431 0.000001745 -0.000000155 32 1 0.000000252 -0.000001345 -0.000002139 33 1 0.000000126 -0.000001487 0.000001434 34 1 0.000000269 -0.000002490 0.000000873 35 1 -0.000000166 0.000002061 -0.000002438 36 1 -0.000000066 0.000001575 -0.000002909 37 1 0.000000067 0.000000725 -0.000004108 38 1 -0.000000262 0.000001552 0.000001803 39 1 -0.000000383 0.000002948 0.000000649 40 1 0.000000208 -0.000001453 -0.000000827 41 1 -0.000000453 0.000003571 0.000000527 42 1 0.000000277 -0.000003008 0.000003353 43 1 0.000000559 -0.000003807 -0.000001991 44 1 -0.000000371 0.000001208 0.000006061 45 1 0.000000374 -0.000002662 -0.000001596 46 1 -0.000000221 0.000001936 -0.000000639 47 1 0.000000187 -0.000001353 -0.000001081 48 1 -0.000000406 0.000003264 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000032 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 42 DE= 2.09D-11 DEPred=-2.16D-12 R=-9.68D+00 Trust test=-9.68D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00056 0.00208 0.00324 0.00354 0.00491 Eigenvalues --- 0.00541 0.00980 0.01188 0.01365 0.01495 Eigenvalues --- 0.01787 0.01802 0.01910 0.02045 0.02063 Eigenvalues --- 0.02127 0.02136 0.02153 0.02162 0.02173 Eigenvalues --- 0.02175 0.02186 0.02202 0.02212 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02280 0.02438 Eigenvalues --- 0.02480 0.02505 0.02831 0.02968 0.03848 Eigenvalues --- 0.04728 0.04905 0.05066 0.05530 0.05552 Eigenvalues --- 0.05598 0.05687 0.05827 0.06141 0.06426 Eigenvalues --- 0.06820 0.07926 0.08899 0.09335 0.12373 Eigenvalues --- 0.14361 0.14923 0.15211 0.15945 0.15997 Eigenvalues --- 0.16002 0.16003 0.16007 0.16012 0.16021 Eigenvalues --- 0.16054 0.16096 0.16387 0.16717 0.17143 Eigenvalues --- 0.17828 0.18604 0.19638 0.21286 0.22051 Eigenvalues --- 0.22620 0.22725 0.23033 0.23621 0.24007 Eigenvalues --- 0.24156 0.24263 0.24633 0.24934 0.25013 Eigenvalues --- 0.25054 0.25585 0.25868 0.26402 0.26775 Eigenvalues --- 0.27532 0.28332 0.29367 0.30401 0.31746 Eigenvalues --- 0.32340 0.33147 0.33755 0.34447 0.34481 Eigenvalues --- 0.34523 0.34557 0.34737 0.34849 0.35186 Eigenvalues --- 0.35399 0.35434 0.35453 0.35491 0.35504 Eigenvalues --- 0.35563 0.35638 0.35865 0.36014 0.36443 Eigenvalues --- 0.37895 0.41018 0.41450 0.42192 0.42477 Eigenvalues --- 0.42924 0.43581 0.44356 0.45925 0.46219 Eigenvalues --- 0.46469 0.46860 0.47372 0.47560 0.47678 Eigenvalues --- 0.48087 0.48338 0.49896 0.50194 0.51973 Eigenvalues --- 0.53038 0.54412 0.55847 0.56623 0.61165 Eigenvalues --- 0.64375 0.67061 1.26773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.01038519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47682 0.52318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 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-0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 0.00000 0.00000 -0.00000 0.00000 0.00233 D103 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 -0.00000 0.00000 0.00000 0.00055 D107 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.806692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714514 2.562701 2 9 0 -3.569188 -1.142758 1.731910 3 9 0 -7.010344 -1.112180 -1.438201 4 8 0 -0.873558 0.290267 -1.258483 5 7 0 -2.130711 2.040711 0.730743 6 7 0 1.550275 -1.017724 0.229861 7 7 0 -1.823374 2.743139 -0.382150 8 7 0 -3.484780 3.761557 0.751146 9 7 0 8.660956 0.929680 -1.670676 10 6 0 -1.561302 -0.209816 -0.138802 11 6 0 -0.886715 -1.562266 0.256176 12 6 0 -1.438143 0.801592 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513701 -0.940732 15 6 0 0.478423 -1.383337 0.866209 16 6 0 -3.968980 -0.907488 0.461857 17 6 0 -3.519363 -0.242485 -1.770090 18 6 0 2.652168 -0.968559 1.055228 19 6 0 -5.304170 -1.134880 0.170777 20 6 0 -4.851002 -0.456610 -2.113592 21 6 0 -3.122143 2.659647 1.390298 22 6 0 2.404218 -1.316041 2.361014 23 6 0 -5.722417 -0.899783 -1.130727 24 6 0 3.948876 -0.565543 0.491437 25 6 0 -2.665696 3.762723 -0.326438 26 6 0 5.113813 -0.522498 1.273531 27 6 0 4.033858 -0.212286 -0.863925 28 6 0 6.325766 -0.139229 0.723643 29 6 0 5.240864 0.172612 -1.425710 30 6 0 6.396816 0.211581 -0.633211 31 6 0 7.644688 0.607350 -1.205050 32 1 0 -1.527031 -2.012005 1.020955 33 1 0 -0.380152 1.026615 1.182496 34 1 0 -1.859323 0.401282 1.947617 35 1 0 -0.152186 -2.100520 -1.710747 36 1 0 -1.796842 -2.677965 -1.370241 37 1 0 -0.403922 -3.479714 -0.623555 38 1 0 -1.072260 1.245528 -1.315179 39 1 0 -2.815622 0.095715 -2.522177 40 1 0 -5.989075 -1.482681 0.934835 41 1 0 -5.210877 -0.286122 -3.121965 42 1 0 -3.535534 2.282944 2.315542 43 1 0 3.087329 -1.361051 3.197087 44 1 0 -2.680002 4.529052 -1.089431 45 1 0 5.080906 -0.791532 2.323998 46 1 0 3.135415 -0.243968 -1.469676 47 1 0 7.219383 -0.110154 1.337840 48 1 0 5.294570 0.443836 -2.474752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075919 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336730 8.722130 3.130651 4.811919 7 N 5.930667 4.755766 6.548541 2.772488 1.351442 8 N 7.156479 5.002133 6.401262 4.786120 2.189801 9 N 9.352683 12.862699 15.805470 9.564817 11.111314 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081851 6.380765 2.822739 5.029233 15 C 1.749953 4.146139 7.839991 3.023759 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660118 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959275 3.843804 6.111071 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140506 5.872917 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641546 11.141221 5.201009 6.619004 25 C 7.072801 5.396002 6.623946 4.017266 2.090255 26 C 4.702403 8.717186 12.437700 6.551358 7.703752 27 C 4.977178 8.087672 11.095675 4.948835 6.754323 28 C 6.077504 9.996688 13.545184 7.479542 8.732937 29 C 6.294682 9.450808 12.318399 6.117840 7.904443 30 C 6.767070 10.331953 13.496380 7.297636 8.827503 31 C 8.191640 11.723464 14.757408 8.524312 10.067782 32 H 2.767165 2.330547 6.076500 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944198 6.934366 2.537869 5.198580 36 H 4.784385 3.888626 5.443979 3.110522 5.176052 37 H 3.821408 4.585683 7.064961 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938234 2.570356 2.609897 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866810 3.475226 6.139361 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186080 6.699461 44 H 8.005961 6.396877 7.120182 4.610761 3.131548 45 H 4.433125 8.677445 12.667094 7.032788 7.909961 46 H 4.909745 7.483961 10.182888 4.049923 6.147657 47 H 6.775523 10.845036 14.532569 8.508638 9.613482 48 H 7.118557 9.938787 12.446145 6.288775 8.243787 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961684 2.254287 0.000000 9 N 7.613554 10.717747 12.704474 0.000000 10 C 3.235821 2.974533 4.501509 10.399022 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588008 2.428959 3.609080 10.453625 1.547259 13 C 4.676163 3.424826 4.416698 11.841526 1.535095 14 C 3.026058 5.383570 7.029998 10.099501 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525229 4.317760 4.702991 12.939790 2.577683 17 C 5.504728 3.703607 4.731827 12.236994 2.548759 18 C 1.377612 5.989427 7.754263 6.865814 4.444629 19 C 6.855701 5.240296 5.255674 14.236507 3.867899 20 C 6.839808 4.733161 5.278846 13.590107 3.844845 21 C 6.058148 2.198942 1.324472 12.296494 3.606686 22 C 2.315172 6.471045 7.940653 7.774611 4.816447 23 C 7.399808 5.388301 5.502414 14.509304 4.332995 24 C 2.454827 6.710394 8.605259 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752709 4.127464 26 C 3.746104 7.844120 9.620905 4.833157 6.830052 27 C 2.830774 6.578283 8.656200 4.833733 5.641952 28 C 4.880664 8.714315 10.557637 3.511188 7.934395 29 C 4.216428 7.589472 9.682773 3.511437 6.933387 30 C 5.073957 8.604843 10.590784 2.591975 7.984588 31 C 6.468516 9.740787 11.732040 1.163403 9.303488 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481119 2.160950 34 H 4.073036 3.303544 3.919835 11.137662 2.194401 35 H 2.799426 5.293304 7.178513 9.319614 2.833969 36 H 4.064471 5.510481 6.986907 11.066657 2.768336 37 H 3.257085 6.387255 7.988586 10.134656 3.502392 38 H 3.793040 1.917694 4.052203 9.744827 1.934180 39 H 5.279633 3.545860 4.959921 11.538302 2.710562 40 H 7.586499 6.078246 5.814402 15.074203 4.730544 41 H 7.581765 5.306428 5.862091 14.000435 4.714285 42 H 6.411702 3.228129 2.153186 12.902544 4.016870 43 H 3.359291 7.332825 8.684260 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912626 4.961054 45 H 4.111195 8.214999 9.827281 5.633538 7.107932 46 H 2.449447 5.890255 8.050047 5.652385 4.881756 47 H 5.847228 9.636965 11.397958 3.494361 8.904540 48 H 4.844671 7.767297 9.924247 3.495017 7.272339 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583403 7.054602 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689006 8.337948 6.626001 4.732208 27 C 5.223898 5.877172 7.086934 5.359101 4.123814 28 C 7.366372 7.826533 9.445904 7.698085 5.979929 29 C 6.586787 7.142395 8.357137 6.633831 5.509511 30 C 7.548997 8.030345 9.460029 7.706644 6.310261 31 C 8.923409 9.354756 10.760557 9.011842 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835336 8.594932 6.947797 4.863973 46 H 4.570996 5.313866 6.256693 4.578296 3.716736 47 H 8.305868 8.710999 10.422562 8.681281 6.876334 48 H 7.049163 7.596715 8.616373 6.950453 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827797 4.543887 4.997724 22 C 6.662684 7.301188 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809831 1.470284 9.276089 9.178011 25 C 4.912314 4.342185 7.250773 5.585274 5.076638 26 C 9.127111 9.158262 2.511240 10.494067 10.524946 27 C 8.141647 7.607443 2.482774 9.440369 8.975639 28 C 10.326691 10.156570 3.780616 11.685563 11.535630 29 C 9.463126 8.776815 3.762801 10.745048 10.134834 30 C 10.483378 9.991459 4.273868 11.805610 11.364480 31 C 11.830071 11.210598 5.702420 13.137777 12.573771 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893271 4.122076 4.798580 4.169404 5.116594 35 H 4.550983 3.846257 4.098335 5.569159 4.994357 36 H 3.348038 3.009738 5.347771 4.130037 3.849011 37 H 4.528146 4.636827 4.296963 5.490141 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803170 7.102698 4.405634 5.371484 43 H 7.581471 8.341008 2.220580 8.923394 9.593666 44 H 5.798614 4.892381 7.953321 6.368242 5.533441 45 H 9.240208 9.540840 2.745885 10.611506 10.883344 46 H 7.392125 6.661555 2.670899 8.643576 8.015155 47 H 11.250891 11.180223 4.655769 12.619488 12.558925 48 H 9.811377 8.868652 4.630109 11.037412 10.191853 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823625 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632884 7.947035 0.000000 26 C 8.830099 3.025597 11.106155 1.403782 9.024621 27 C 8.033547 3.778126 9.784106 1.403217 7.808561 28 C 9.876290 4.409582 12.213756 2.425957 9.857702 29 C 9.168158 4.960033 11.019555 2.426841 8.752771 30 C 10.034848 5.219181 12.180248 2.803777 9.738267 31 C 11.263764 6.624105 13.452006 4.232348 10.818150 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664012 3.871289 34 H 2.646796 4.614962 5.108079 6.065507 4.137734 35 H 6.410640 4.871329 5.727623 4.901477 6.527761 36 H 6.153625 5.781522 4.316184 6.398550 6.582317 37 H 7.009714 4.634089 5.932930 5.355600 7.593208 38 H 3.677139 5.671149 5.124484 5.635215 3.138936 39 H 4.687767 7.285969 3.372922 7.434889 4.276762 40 H 5.058224 8.515228 2.162735 9.990025 6.336396 41 H 5.779349 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945172 5.175807 8.213259 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471457 44 H 3.136753 8.480564 6.223362 8.508587 1.081491 45 H 8.948321 2.727845 11.342779 2.165836 9.368879 46 H 7.467761 4.044524 8.888542 2.147345 7.142371 47 H 10.706152 5.068221 13.198770 3.408811 10.746338 48 H 9.523103 5.902198 11.179701 3.409988 8.887976 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708913 5.020578 6.821955 6.255228 7.063169 34 H 7.066285 6.558263 8.293729 7.864113 8.652195 35 H 6.255143 4.669636 7.192828 5.859468 7.028251 36 H 7.706667 6.350826 8.763919 7.593298 8.719444 37 H 6.541365 5.516136 7.632986 6.771008 7.737944 38 H 6.935044 5.329287 7.797765 6.404601 7.571078 39 H 8.812805 7.054080 9.703377 8.131121 9.404820 40 H 11.149474 10.261999 12.389704 11.594123 12.599189 41 H 11.223880 9.516791 12.161595 10.598425 11.881924 42 H 9.152458 8.580844 10.278438 9.771163 10.565853 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583595 8.222351 10.304558 9.046091 10.061675 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382971 3.251867 0.000000 34 H 10.015387 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266357 4.749416 0.000000 36 H 9.998153 2.496823 4.716715 4.527013 1.776029 37 H 9.045570 2.473855 4.854832 4.877627 1.774130 38 H 8.740971 4.034335 2.601022 3.460932 3.492714 39 H 10.555315 4.319345 4.530198 4.581150 3.546232 40 H 13.958037 4.494155 6.149628 4.650795 6.438175 41 H 13.028369 5.806305 6.602088 6.116052 5.556431 42 H 11.840589 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143113 4.667221 5.397811 5.926897 44 H 11.045014 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867865 7.052038 6.736310 46 H 4.596554 5.573832 4.583406 6.086184 3.783282 47 H 2.676188 8.956406 7.685655 9.113522 8.221646 48 H 2.676179 8.048936 6.776250 8.410549 6.060082 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712193 2.412100 0.000000 40 H 4.931217 6.132752 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357777 4.701717 43 H 6.815414 5.592394 6.667607 8.347274 9.354875 44 H 7.266355 8.338940 3.662966 4.661075 7.154617 45 H 8.031777 6.782163 7.433349 9.307405 11.178190 46 H 5.501035 4.869587 4.466207 6.052932 9.516953 47 H 9.758056 8.562463 8.810660 10.753764 13.285691 48 H 7.826475 7.161982 6.521031 8.117799 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654816 9.148525 2.249663 10.009585 0.000000 46 H 8.508374 8.075563 4.798840 7.532953 4.298456 47 H 13.207277 11.061241 4.700576 11.198736 2.451503 48 H 10.550646 10.212736 6.348172 9.066526 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012376336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2387 2248. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000470 -0.000003145 -0.000002089 2 9 0.000000305 -0.000002317 -0.000000775 3 9 -0.000000164 0.000001418 -0.000000214 4 8 -0.000000189 0.000001494 0.000000588 5 7 0.000000142 -0.000001114 0.000002870 6 7 0.000000153 -0.000000216 -0.000001361 7 7 -0.000000266 0.000000367 0.000003844 8 7 -0.000000057 -0.000000973 0.000005140 9 7 -0.000000311 0.000002429 -0.000000011 10 6 -0.000000009 0.000000091 0.000000110 11 6 0.000000089 -0.000000365 -0.000001692 12 6 0.000000089 -0.000001311 0.000001312 13 6 -0.000000048 0.000000413 -0.000000005 14 6 -0.000000022 0.000001080 -0.000002860 15 6 0.000000199 -0.000001076 -0.000001638 16 6 0.000000104 -0.000000794 -0.000000365 17 6 -0.000000271 0.000001991 0.000000311 18 6 0.000000181 -0.000001211 -0.000001438 19 6 0.000000075 -0.000000481 -0.000000493 20 6 -0.000000301 0.000002344 0.000000276 21 6 0.000000115 -0.000001900 0.000003802 22 6 0.000000424 -0.000002802 -0.000001912 23 6 -0.000000114 0.000001106 -0.000000169 24 6 0.000000085 -0.000000461 -0.000001129 25 6 -0.000000255 0.000000229 0.000005179 26 6 0.000000182 -0.000001353 -0.000001304 27 6 -0.000000151 0.000001213 -0.000000716 28 6 0.000000084 -0.000000645 -0.000000902 29 6 -0.000000287 0.000001967 -0.000000497 30 6 -0.000000128 0.000001039 -0.000000528 31 6 -0.000000068 0.000001857 -0.000000337 32 1 0.000000236 -0.000001357 -0.000002126 33 1 0.000000123 -0.000001504 0.000001433 34 1 0.000000267 -0.000002516 0.000000893 35 1 -0.000000151 0.000002078 -0.000002448 36 1 -0.000000087 0.000001576 -0.000002914 37 1 0.000000070 0.000000719 -0.000004101 38 1 -0.000000251 0.000001531 0.000001811 39 1 -0.000000378 0.000002944 0.000000650 40 1 0.000000204 -0.000001454 -0.000000819 41 1 -0.000000446 0.000003571 0.000000539 42 1 0.000000201 -0.000003064 0.000003521 43 1 0.000000512 -0.000003813 -0.000002030 44 1 -0.000000376 0.000001176 0.000006099 45 1 0.000000391 -0.000002633 -0.000001617 46 1 -0.000000201 0.000001925 -0.000000651 47 1 0.000000209 -0.000001324 -0.000001090 48 1 -0.000000378 0.000003270 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000022 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 43 DE= 1.36D-11 DEPred=-1.81D-12 R=-7.55D+00 Trust test=-7.55D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00049 0.00229 0.00311 0.00361 0.00481 Eigenvalues --- 0.00512 0.00985 0.01196 0.01362 0.01496 Eigenvalues --- 0.01787 0.01820 0.01909 0.02046 0.02063 Eigenvalues --- 0.02127 0.02135 0.02152 0.02164 0.02173 Eigenvalues --- 0.02177 0.02186 0.02202 0.02214 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02442 Eigenvalues --- 0.02476 0.02505 0.02816 0.02966 0.03851 Eigenvalues --- 0.04750 0.04907 0.05114 0.05543 0.05552 Eigenvalues --- 0.05597 0.05689 0.05840 0.06133 0.06449 Eigenvalues --- 0.06826 0.07996 0.08891 0.09319 0.12322 Eigenvalues --- 0.14229 0.14881 0.15218 0.15950 0.15998 Eigenvalues --- 0.16002 0.16003 0.16007 0.16012 0.16027 Eigenvalues --- 0.16052 0.16096 0.16376 0.16826 0.17154 Eigenvalues --- 0.17804 0.18656 0.19768 0.21209 0.22041 Eigenvalues --- 0.22607 0.22704 0.23070 0.23591 0.23991 Eigenvalues --- 0.24154 0.24268 0.24628 0.24937 0.25015 Eigenvalues --- 0.25048 0.25616 0.25876 0.26427 0.26840 Eigenvalues --- 0.27552 0.28332 0.29367 0.30406 0.31726 Eigenvalues --- 0.32420 0.33207 0.33721 0.34447 0.34478 Eigenvalues --- 0.34526 0.34574 0.34767 0.34846 0.35163 Eigenvalues --- 0.35400 0.35436 0.35445 0.35483 0.35505 Eigenvalues --- 0.35552 0.35627 0.35904 0.36014 0.36481 Eigenvalues --- 0.37946 0.41154 0.41467 0.42214 0.42417 Eigenvalues --- 0.42983 0.43505 0.44401 0.45792 0.46072 Eigenvalues --- 0.46392 0.46888 0.47323 0.47553 0.47664 Eigenvalues --- 0.47957 0.48335 0.49962 0.50386 0.51894 Eigenvalues --- 0.52975 0.54367 0.55874 0.56613 0.61175 Eigenvalues --- 0.64411 0.66792 1.26984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.76020752D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70973 0.29027 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 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 -0.00000 -0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 -0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.157205D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714521 2.562699 2 9 0 -3.569187 -1.142757 1.731911 3 9 0 -7.010346 -1.112177 -1.438196 4 8 0 -0.873558 0.290264 -1.258486 5 7 0 -2.130708 2.040710 0.730741 6 7 0 1.550275 -1.017725 0.229861 7 7 0 -1.823370 2.743137 -0.382153 8 7 0 -3.484773 3.761559 0.751144 9 7 0 8.660954 0.929689 -1.670673 10 6 0 -1.561302 -0.209818 -0.138803 11 6 0 -0.886715 -1.562268 0.256174 12 6 0 -1.438141 0.801591 1.025625 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805313 -2.513703 -0.940734 15 6 0 0.478422 -1.383340 0.866207 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519364 -0.242486 -1.770090 18 6 0 2.652167 -0.968562 1.055227 19 6 0 -5.304171 -1.134878 0.170779 20 6 0 -4.851004 -0.456609 -2.113590 21 6 0 -3.122138 2.659649 1.390296 22 6 0 2.404217 -1.316046 2.361013 23 6 0 -5.722419 -0.899781 -1.130724 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665691 3.762723 -0.326440 26 6 0 5.113811 -0.522496 1.273532 27 6 0 4.033857 -0.212286 -0.863925 28 6 0 6.325764 -0.139225 0.723644 29 6 0 5.240863 0.172614 -1.425709 30 6 0 6.396814 0.211585 -0.633209 31 6 0 7.644685 0.607356 -1.205047 32 1 0 -1.527032 -2.012006 1.020954 33 1 0 -0.380149 1.026613 1.182494 34 1 0 -1.859321 0.401282 1.947615 35 1 0 -0.152187 -2.100523 -1.710748 36 1 0 -1.796843 -2.677967 -1.370243 37 1 0 -0.403924 -3.479717 -0.623556 38 1 0 -1.072260 1.245526 -1.315181 39 1 0 -2.815624 0.095714 -2.522177 40 1 0 -5.989075 -1.482678 0.934838 41 1 0 -5.210879 -0.286121 -3.121963 42 1 0 -3.535528 2.282947 2.315541 43 1 0 3.087328 -1.361058 3.197086 44 1 0 -2.679996 4.529051 -1.089434 45 1 0 5.080904 -0.791530 2.323999 46 1 0 3.135415 -0.243969 -1.469676 47 1 0 7.219380 -0.110148 1.337842 48 1 0 5.294569 0.443838 -2.474751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611013 4.273457 6.297563 0.000000 5 N 5.075921 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130651 4.811916 7 N 5.930670 4.755767 6.548541 2.772488 1.351442 8 N 7.156482 5.002135 6.401264 4.786120 2.189802 9 N 9.352683 12.862696 15.805471 9.564815 11.111306 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660115 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959277 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140507 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641544 11.141221 5.201009 6.618999 25 C 7.072803 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717183 12.437700 6.551358 7.703746 27 C 4.977178 8.087670 11.095675 4.948834 6.754318 28 C 6.077504 9.996685 13.545184 7.479541 8.732931 29 C 6.294681 9.450806 12.318399 6.117839 7.904437 30 C 6.767070 10.331950 13.496380 7.297635 8.827496 31 C 8.191640 11.723461 14.757408 8.524311 10.067775 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270996 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347230 3.356059 2.059650 35 H 4.384975 4.944199 6.934368 2.537869 5.198579 36 H 4.784384 3.888628 5.443981 3.110520 5.176052 37 H 3.821407 4.585683 7.064963 3.851811 5.940625 38 H 5.208257 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866812 3.475228 6.139362 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186081 6.699462 44 H 8.005963 6.396879 7.120183 4.610760 3.131548 45 H 4.433125 8.677442 12.667093 7.032787 7.909956 46 H 4.909745 7.483960 10.182889 4.049922 6.147653 47 H 6.775523 10.845033 14.532569 8.508637 9.613475 48 H 7.118557 9.938785 12.446146 6.288774 8.243781 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961681 2.254286 0.000000 9 N 7.613554 10.717739 12.704463 0.000000 10 C 3.235821 2.974532 4.501509 10.399020 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588005 2.428959 3.609080 10.453619 1.547259 13 C 4.676163 3.424827 4.416699 11.841525 1.535095 14 C 3.026059 5.383570 7.029999 10.099503 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939789 2.577683 17 C 5.504728 3.703608 4.731828 12.236994 2.548759 18 C 1.377612 5.989425 7.754260 6.865815 4.444628 19 C 6.855701 5.240297 5.255676 14.236505 3.867899 20 C 6.839809 4.733161 5.278848 13.590107 3.844845 21 C 6.058145 2.198942 1.324473 12.296485 3.606687 22 C 2.315172 6.471045 7.940653 7.774611 4.816447 23 C 7.399809 5.388301 5.502416 14.509304 4.332995 24 C 2.454826 6.710390 8.605254 5.395751 5.557498 25 C 6.398165 1.323693 1.353545 11.752699 4.127465 26 C 3.746104 7.844115 9.620898 4.833157 6.830051 27 C 2.830774 6.578278 8.656194 4.833733 5.641951 28 C 4.880664 8.714309 10.557628 3.511189 7.934394 29 C 4.216427 7.589465 9.682765 3.511437 6.933385 30 C 5.073957 8.604836 10.590775 2.591975 7.984587 31 C 6.468516 9.740780 11.732030 1.163403 9.303486 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968731 2.734495 4.159890 9.481113 2.160950 34 H 4.073033 3.303544 3.919835 11.137657 2.194401 35 H 2.799427 5.293303 7.178513 9.319616 2.833969 36 H 4.064472 5.510480 6.986908 11.066660 2.768336 37 H 3.257087 6.387254 7.988587 10.134660 3.502392 38 H 3.793039 1.917693 4.052203 9.744823 1.934180 39 H 5.279634 3.545860 4.959921 11.538302 2.710563 40 H 7.586499 6.078246 5.814405 15.074201 4.730544 41 H 7.581766 5.306429 5.862092 14.000436 4.714285 42 H 6.411700 3.228129 2.153186 12.902534 4.016871 43 H 3.359291 7.332826 8.684259 7.746476 5.836375 44 H 7.099468 2.103222 2.150451 11.912615 4.961054 45 H 4.111195 8.214995 9.827275 5.633538 7.107931 46 H 2.449447 5.890251 8.050043 5.652385 4.881755 47 H 5.847228 9.636958 11.397949 3.494361 8.904538 48 H 4.844671 7.767290 9.924239 3.495017 7.272337 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583400 7.054601 5.333736 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689002 8.337947 6.626002 4.732208 27 C 5.223898 5.877169 7.086933 5.359103 4.123814 28 C 7.366372 7.826528 9.445903 7.698087 5.979929 29 C 6.586787 7.142391 8.357136 6.633833 5.509511 30 C 7.548997 8.030340 9.460028 7.706646 6.310261 31 C 8.923410 9.354751 10.760556 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626191 43 H 4.947976 5.465544 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835332 8.594931 6.947799 4.863973 46 H 4.570995 5.313863 6.256693 4.578297 3.716736 47 H 8.305868 8.710994 10.422560 8.681283 6.876334 48 H 7.049162 7.596710 8.616372 6.950454 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827794 4.543889 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276088 9.178012 25 C 4.912315 4.342186 7.250771 5.585275 5.076638 26 C 9.127109 9.158262 2.511240 10.494066 10.524946 27 C 8.141646 7.607443 2.482774 9.440368 8.975640 28 C 10.326689 10.156570 3.780616 11.685562 11.535630 29 C 9.463125 8.776815 3.762801 10.745047 10.134835 30 C 10.483376 9.991459 4.273868 11.805609 11.364480 31 C 11.830070 11.210598 5.702420 13.137776 12.573772 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550985 3.846258 4.098336 5.569161 4.994358 36 H 3.348040 3.009738 5.347772 4.130039 3.849012 37 H 4.528146 4.636828 4.296965 5.490142 5.579956 38 H 4.022974 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102695 4.405636 5.371485 43 H 7.581470 8.341008 2.220580 8.923393 9.593666 44 H 5.798615 4.892381 7.953319 6.368243 5.533441 45 H 9.240207 9.540840 2.745885 10.611504 10.883344 46 H 7.392124 6.661556 2.670899 8.643576 8.015156 47 H 11.250889 11.180223 4.655769 12.619486 12.558925 48 H 9.811376 8.868653 4.630109 11.037412 10.191854 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823620 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947030 0.000000 26 C 8.830092 3.025597 11.106155 1.403782 9.024615 27 C 8.033541 3.778126 9.784107 1.403217 7.808555 28 C 9.876282 4.409582 12.213756 2.425957 9.857694 29 C 9.168151 4.960033 11.019555 2.426841 8.752764 30 C 10.034840 5.219181 12.180248 2.803777 9.738259 31 C 11.263755 6.624105 13.452006 4.232348 10.818140 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664008 3.871289 34 H 2.646797 4.614961 5.108078 6.065504 4.137735 35 H 6.410641 4.871329 5.727625 4.901478 6.527761 36 H 6.153627 5.781522 4.316186 6.398551 6.582317 37 H 7.009714 4.634088 5.932931 5.355602 7.593208 38 H 3.677139 5.671150 5.124485 5.635213 3.138935 39 H 4.687767 7.285970 3.372922 7.434889 4.276762 40 H 5.058225 8.515227 2.162735 9.990024 6.336398 41 H 5.779350 9.439993 2.145526 9.850677 5.539501 42 H 1.081145 6.945171 5.175808 8.213254 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471458 44 H 3.136753 8.480564 6.223363 8.508582 1.081491 45 H 8.948314 2.727846 11.342778 2.165836 9.368873 46 H 7.467757 4.044524 8.888542 2.147345 7.142366 47 H 10.706144 5.068221 13.198769 3.408811 10.746330 48 H 9.523096 5.902198 11.179702 3.409988 8.887968 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708908 5.020573 6.821949 6.255223 7.063163 34 H 7.066281 6.558259 8.293724 7.864109 8.652190 35 H 6.255145 4.669637 7.192830 5.859469 7.028253 36 H 7.706669 6.350827 8.763921 7.593299 8.719446 37 H 6.541368 5.516138 7.632990 6.771011 7.737948 38 H 6.935042 5.329285 7.797762 6.404598 7.571075 39 H 8.812806 7.054081 9.703377 8.131122 9.404820 40 H 11.149473 10.261998 12.389702 11.594122 12.599188 41 H 11.223880 9.516793 12.161596 10.598426 11.881925 42 H 9.152452 8.580839 10.278431 9.771157 10.565845 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583588 8.222345 10.304550 9.046084 10.061666 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382965 3.251867 0.000000 34 H 10.015382 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045574 2.473855 4.854831 4.877628 1.774130 38 H 8.740968 4.034335 2.601023 3.460932 3.492713 39 H 10.555316 4.319344 4.530199 4.581150 3.546233 40 H 13.958036 4.494155 6.149627 4.650794 6.438177 41 H 13.028370 5.806305 6.602088 6.116052 5.556433 42 H 11.840580 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667221 5.397810 5.926897 44 H 11.045003 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867860 7.052034 6.736312 46 H 4.596554 5.573832 4.583402 6.086182 3.783283 47 H 2.676188 8.956406 7.685649 9.113517 8.221648 48 H 2.676179 8.048936 6.776245 8.410545 6.060084 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357777 4.701719 43 H 6.815414 5.592393 6.667608 8.347275 9.354873 44 H 7.266355 8.338939 3.662965 4.661076 7.154619 45 H 8.031779 6.782166 7.433347 9.307405 11.178188 46 H 5.501036 4.869589 4.466205 6.052934 9.516953 47 H 9.758058 8.562467 8.810657 10.753764 13.285689 48 H 7.826476 7.161985 6.521028 8.117800 11.943926 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610396 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654817 9.148519 2.249664 10.009579 0.000000 46 H 8.508375 8.075559 4.798840 7.532948 4.298456 47 H 13.207278 11.061232 4.700576 11.198727 2.451503 48 H 10.550648 10.212729 6.348172 9.066518 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012939586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3208 642. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000472 -0.000003132 -0.000002053 2 9 0.000000305 -0.000002321 -0.000000776 3 9 -0.000000147 0.000001415 -0.000000211 4 8 -0.000000209 0.000001484 0.000000601 5 7 0.000000142 -0.000001039 0.000002789 6 7 0.000000171 -0.000000211 -0.000001375 7 7 -0.000000263 0.000000356 0.000003848 8 7 -0.000000094 -0.000001003 0.000005151 9 7 -0.000000287 0.000002432 -0.000000023 10 6 0.000000000 0.000000110 0.000000083 11 6 0.000000087 -0.000000396 -0.000001701 12 6 0.000000075 -0.000001299 0.000001327 13 6 -0.000000026 0.000000417 0.000000002 14 6 -0.000000025 0.000001087 -0.000002860 15 6 0.000000186 -0.000001080 -0.000001648 16 6 0.000000103 -0.000000790 -0.000000358 17 6 -0.000000279 0.000001990 0.000000300 18 6 0.000000173 -0.000001209 -0.000001440 19 6 0.000000072 -0.000000485 -0.000000502 20 6 -0.000000289 0.000002346 0.000000286 21 6 0.000000081 -0.000001929 0.000003892 22 6 0.000000420 -0.000002804 -0.000001921 23 6 -0.000000132 0.000001105 -0.000000172 24 6 0.000000091 -0.000000452 -0.000001123 25 6 -0.000000188 0.000000195 0.000005174 26 6 0.000000178 -0.000001351 -0.000001308 27 6 -0.000000142 0.000001211 -0.000000703 28 6 0.000000099 -0.000000638 -0.000000933 29 6 -0.000000261 0.000001975 -0.000000497 30 6 -0.000000107 0.000001040 -0.000000535 31 6 -0.000000148 0.000001833 -0.000000299 32 1 0.000000232 -0.000001355 -0.000002121 33 1 0.000000130 -0.000001507 0.000001433 34 1 0.000000265 -0.000002519 0.000000896 35 1 -0.000000150 0.000002079 -0.000002448 36 1 -0.000000086 0.000001579 -0.000002911 37 1 0.000000070 0.000000723 -0.000004097 38 1 -0.000000254 0.000001535 0.000001807 39 1 -0.000000375 0.000002947 0.000000653 40 1 0.000000205 -0.000001455 -0.000000820 41 1 -0.000000445 0.000003570 0.000000542 42 1 0.000000206 -0.000003057 0.000003499 43 1 0.000000512 -0.000003813 -0.000002031 44 1 -0.000000377 0.000001186 0.000006090 45 1 0.000000383 -0.000002640 -0.000001623 46 1 -0.000000203 0.000001931 -0.000000653 47 1 0.000000208 -0.000001331 -0.000001095 48 1 -0.000000380 0.000003267 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000018 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 44 Trust test= 0.00D+00 RLast= 8.33D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00051 0.00233 0.00315 0.00362 0.00493 Eigenvalues --- 0.00520 0.00983 0.01196 0.01366 0.01495 Eigenvalues --- 0.01787 0.01814 0.01912 0.02045 0.02063 Eigenvalues --- 0.02127 0.02136 0.02153 0.02163 0.02173 Eigenvalues --- 0.02176 0.02186 0.02202 0.02214 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02439 Eigenvalues --- 0.02480 0.02506 0.02794 0.02970 0.03851 Eigenvalues --- 0.04747 0.04908 0.05090 0.05555 0.05563 Eigenvalues --- 0.05598 0.05689 0.05830 0.06151 0.06447 Eigenvalues --- 0.06839 0.07958 0.08888 0.09332 0.12356 Eigenvalues --- 0.14246 0.14863 0.15218 0.15948 0.15997 Eigenvalues --- 0.16002 0.16003 0.16008 0.16012 0.16027 Eigenvalues --- 0.16052 0.16097 0.16373 0.16782 0.17179 Eigenvalues --- 0.17820 0.18626 0.19707 0.21206 0.22048 Eigenvalues --- 0.22609 0.22715 0.23051 0.23612 0.23991 Eigenvalues --- 0.24158 0.24261 0.24632 0.24938 0.25016 Eigenvalues --- 0.25050 0.25607 0.25874 0.26414 0.26865 Eigenvalues --- 0.27557 0.28327 0.29369 0.30445 0.31712 Eigenvalues --- 0.32379 0.33194 0.33713 0.34446 0.34479 Eigenvalues --- 0.34526 0.34565 0.34752 0.34850 0.35175 Eigenvalues --- 0.35400 0.35433 0.35449 0.35481 0.35503 Eigenvalues --- 0.35554 0.35626 0.35909 0.36022 0.36487 Eigenvalues --- 0.37957 0.41160 0.41521 0.42215 0.42479 Eigenvalues --- 0.42976 0.43566 0.44402 0.45796 0.46056 Eigenvalues --- 0.46386 0.46871 0.47297 0.47560 0.47670 Eigenvalues --- 0.47991 0.48345 0.49878 0.50482 0.51889 Eigenvalues --- 0.53004 0.54422 0.55917 0.56637 0.61144 Eigenvalues --- 0.64395 0.66989 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.61862180D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.09002276D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -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 0.000013 0.000004 NO Predicted change in Energy=-6.805486D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714506 2.562701 2 9 0 -3.569189 -1.142765 1.731906 3 9 0 -7.010341 -1.112184 -1.438208 4 8 0 -0.873558 0.290274 -1.258479 5 7 0 -2.130717 2.040711 0.730751 6 7 0 1.550277 -1.017722 0.229860 7 7 0 -1.823378 2.743143 -0.382140 8 7 0 -3.484789 3.761555 0.751155 9 7 0 8.660963 0.929662 -1.670682 10 6 0 -1.561303 -0.209813 -0.138799 11 6 0 -0.886714 -1.562262 0.256175 12 6 0 -1.438148 0.801593 1.025632 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805309 -2.513695 -0.940735 15 6 0 0.478424 -1.383333 0.866208 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519361 -0.242481 -1.770090 18 6 0 2.652169 -0.968556 1.055227 19 6 0 -5.304170 -1.134886 0.170771 20 6 0 -4.851000 -0.456607 -2.113594 21 6 0 -3.122152 2.659643 1.390304 22 6 0 2.404218 -1.316033 2.361014 23 6 0 -5.722415 -0.899785 -1.130732 24 6 0 3.948878 -0.565543 0.491435 25 6 0 -2.665703 3.762725 -0.326426 26 6 0 5.113811 -0.522482 1.273533 27 6 0 4.033864 -0.212305 -0.863932 28 6 0 6.325765 -0.139218 0.723644 29 6 0 5.240871 0.172588 -1.425718 30 6 0 6.396819 0.211572 -0.633215 31 6 0 7.644693 0.607336 -1.205054 32 1 0 -1.527029 -2.012004 1.020954 33 1 0 -0.380157 1.026617 1.182504 34 1 0 -1.859328 0.401279 1.947620 35 1 0 -0.152184 -2.100511 -1.710749 36 1 0 -1.796839 -2.677960 -1.370244 37 1 0 -0.403918 -3.479708 -0.623560 38 1 0 -1.072262 1.245536 -1.315172 39 1 0 -2.815621 0.095724 -2.522176 40 1 0 -5.989074 -1.482691 0.934827 41 1 0 -5.210874 -0.286116 -3.121968 42 1 0 -3.535545 2.282936 2.315546 43 1 0 3.087329 -1.361043 3.197087 44 1 0 -2.680008 4.529056 -1.089418 45 1 0 5.080901 -0.791499 2.324004 46 1 0 3.135423 -0.243998 -1.469685 47 1 0 7.219380 -0.110131 1.337844 48 1 0 5.294580 0.443797 -2.474764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611007 4.273457 6.297563 0.000000 5 N 5.075913 3.634011 6.201279 2.932833 0.000000 6 N 2.562361 5.336732 8.722130 3.130652 4.811924 7 N 5.930661 4.755768 6.548542 2.772488 1.351441 8 N 7.156474 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862705 15.805472 9.564822 11.111330 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672589 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916176 4.081849 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260474 9.980077 4.400981 5.660121 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959271 3.843806 6.111070 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140503 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641549 11.141221 5.201010 6.619010 25 C 7.072794 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717187 12.437699 6.551355 7.703750 27 C 4.977178 8.087679 11.095677 4.948843 6.754343 28 C 6.077503 9.996690 13.545184 7.479541 8.732940 29 C 6.294682 9.450815 12.318401 6.117848 7.904464 30 C 6.767070 10.331958 13.496381 7.297639 8.827516 31 C 8.191640 11.723469 14.757409 8.524317 10.067797 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270987 3.895894 7.443248 2.596929 2.072904 34 H 3.416331 2.313921 6.347231 3.356059 2.059650 35 H 4.384978 4.944196 6.934362 2.537870 5.198580 36 H 4.784387 3.888623 5.443976 3.110523 5.176052 37 H 3.821413 4.585681 7.064960 3.851812 5.940625 38 H 5.208250 4.606876 6.390208 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938236 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475226 6.139359 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186076 6.699459 44 H 8.005955 6.396879 7.120184 4.610760 3.131548 45 H 4.433124 8.677443 12.667092 7.032781 7.909950 46 H 4.909745 7.483969 10.182891 4.049937 6.147686 47 H 6.775522 10.845037 14.532568 8.508634 9.613480 48 H 7.118557 9.938796 12.446149 6.288788 8.243816 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717763 12.704495 0.000000 10 C 3.235824 2.974533 4.501509 10.399028 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588013 2.428959 3.609080 10.453638 1.547259 13 C 4.676164 3.424827 4.416697 11.841530 1.535095 14 C 3.026056 5.383571 7.029997 10.099496 2.553919 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317762 4.702992 12.939795 2.577683 17 C 5.504728 3.703608 4.731825 12.236997 2.548759 18 C 1.377612 5.989428 7.754267 6.865815 4.444630 19 C 6.855702 5.240298 5.255675 14.236510 3.867899 20 C 6.839808 4.733162 5.278845 13.590108 3.844845 21 C 6.058154 2.198941 1.324473 12.296514 3.606686 22 C 2.315172 6.471041 7.940652 7.774611 4.816445 23 C 7.399809 5.388302 5.502414 14.509307 4.332995 24 C 2.454826 6.710400 8.605267 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752728 4.127464 26 C 3.746104 7.844116 9.620904 4.833157 6.830051 27 C 2.830774 6.578303 8.656224 4.833733 5.641960 28 C 4.880664 8.714316 10.557640 3.511189 7.934396 29 C 4.216428 7.589494 9.682799 3.511438 6.933395 30 C 5.073957 8.604855 10.590800 2.591975 7.984593 31 C 6.468516 9.740802 11.732060 1.163403 9.303493 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968741 2.734495 4.159891 9.481134 2.160950 34 H 4.073042 3.303544 3.919835 11.137675 2.194402 35 H 2.799424 5.293305 7.178513 9.319609 2.833969 36 H 4.064469 5.510482 6.986906 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134647 3.502392 38 H 3.793042 1.917694 4.052202 9.744836 1.934180 39 H 5.279633 3.545860 4.959918 11.538304 2.710562 40 H 7.586500 6.078248 5.814404 15.074207 4.730544 41 H 7.581764 5.306429 5.862089 14.000435 4.714285 42 H 6.411709 3.228129 2.153186 12.902564 4.016870 43 H 3.359291 7.332820 8.684258 7.746476 5.836373 44 H 7.099475 2.103222 2.150451 11.912645 4.961054 45 H 4.111195 8.214985 9.827269 5.633539 7.107928 46 H 2.449447 5.890286 8.050081 5.652385 4.881769 47 H 5.847228 9.636959 11.397956 3.494361 8.904538 48 H 4.844671 7.767329 9.924283 3.495017 7.272350 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457016 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585996 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532380 24 C 4.942847 5.583410 7.054603 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689006 8.337947 6.626002 4.732208 27 C 5.223898 5.877189 7.086939 5.359094 4.123814 28 C 7.366372 7.826536 9.445904 7.698085 5.979929 29 C 6.586787 7.142412 8.357143 6.633824 5.509511 30 C 7.548997 8.030355 9.460032 7.706640 6.310261 31 C 8.923410 9.354768 10.760561 9.011838 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653953 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397118 7.034027 42 H 5.103222 2.873557 3.943596 6.408216 5.626194 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835328 8.594929 6.947802 4.863973 46 H 4.570996 5.313889 6.256702 4.578284 3.716736 47 H 8.305868 8.710999 10.422561 8.681283 6.876334 48 H 7.049163 7.596737 8.616381 6.950442 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782009 4.309082 6.827802 4.543887 4.997723 22 C 6.662685 7.301187 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809831 1.470284 9.276091 9.178011 25 C 4.912315 4.342185 7.250775 5.585275 5.076638 26 C 9.127111 9.158260 2.511239 10.494067 10.524944 27 C 8.141652 7.607447 2.482774 9.440373 8.975642 28 C 10.326692 10.156569 3.780616 11.685564 11.535629 29 C 9.463132 8.776819 3.762801 10.745052 10.134837 30 C 10.483381 9.991461 4.273868 11.805612 11.364481 31 C 11.830075 11.210600 5.702421 13.137780 12.573773 32 H 2.737821 3.858825 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632067 5.471892 5.749144 34 H 2.893271 4.122076 4.798585 4.169404 5.116594 35 H 4.550981 3.846255 4.098334 5.569156 4.994354 36 H 3.348035 3.009738 5.347770 4.130033 3.849010 37 H 4.528144 4.636827 4.296961 5.490139 5.579954 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715222 4.803168 7.102704 4.405633 5.371481 43 H 7.581471 8.341007 2.220580 8.923395 9.593665 44 H 5.798616 4.892381 7.953322 6.368244 5.533441 45 H 9.240206 9.540836 2.745885 10.611504 10.883340 46 H 7.392132 6.661562 2.670899 8.643582 8.015159 47 H 11.250891 11.180221 4.655769 12.619488 12.558923 48 H 9.811384 8.868659 4.630109 11.037418 10.191858 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078043 8.854814 0.000000 24 C 7.823633 2.538608 9.812087 0.000000 25 C 2.091004 7.662912 5.632885 7.947042 0.000000 26 C 8.830099 3.025596 11.106154 1.403782 9.024617 27 C 8.033569 3.778126 9.784109 1.403217 7.808583 28 C 9.876294 4.409581 12.213756 2.425957 9.857703 29 C 9.168182 4.960033 11.019558 2.426841 8.752796 30 C 10.034864 5.219181 12.180250 2.803777 9.738281 31 C 11.263782 6.624105 13.452008 4.232348 10.818167 32 H 4.950264 4.211275 4.844383 5.688426 6.038170 33 H 3.198201 3.824871 6.132032 4.664020 3.871289 34 H 2.646797 4.614963 5.108078 6.065515 4.137734 35 H 6.410640 4.871330 5.727620 4.901475 6.527761 36 H 6.153624 5.781523 4.316182 6.398548 6.582318 37 H 7.009713 4.634090 5.932929 5.355595 7.593208 38 H 3.677138 5.671145 5.124485 5.635217 3.138935 39 H 4.687765 7.285967 3.372922 7.434888 4.276761 40 H 5.058224 8.515230 2.162735 9.990027 6.336398 41 H 5.779347 9.439991 2.145526 9.850675 5.539500 42 H 1.081145 6.945173 5.175805 8.213269 3.150622 43 H 7.614987 1.080595 9.826209 2.948837 8.471453 44 H 3.136752 8.480560 6.223364 8.508593 1.081491 45 H 8.948310 2.727845 11.342776 2.165836 9.368864 46 H 7.467792 4.044524 8.888546 2.147345 7.142404 47 H 10.706151 5.068220 13.198768 3.408811 10.746333 48 H 9.523135 5.902198 11.179706 3.409988 8.888011 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708912 5.020598 6.821958 6.255249 7.063182 34 H 7.066286 6.558279 8.293733 7.864130 8.652206 35 H 6.255144 4.669628 7.192828 5.859460 7.028247 36 H 7.706668 6.350819 8.763919 7.593291 8.719441 37 H 6.541367 5.516123 7.632985 6.770995 7.737937 38 H 6.935040 5.329300 7.797764 6.404614 7.571085 39 H 8.812802 7.054084 9.703375 8.131125 9.404821 40 H 11.149475 10.262003 12.389705 11.594128 12.599192 41 H 11.223877 9.516793 12.161593 10.598426 11.881924 42 H 9.152460 8.580866 10.278444 9.771187 10.565870 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583590 8.222373 10.304558 9.046117 10.061689 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382985 3.251865 0.000000 34 H 10.015400 2.606351 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045562 2.473856 4.854832 4.877627 1.774130 38 H 8.740980 4.034335 2.601023 3.460932 3.492714 39 H 10.555317 4.319346 4.530198 4.581150 3.546231 40 H 13.958041 4.494156 6.149628 4.650795 6.438172 41 H 13.028369 5.806307 6.602088 6.116052 5.556429 42 H 11.840607 4.914938 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667218 5.397811 5.926898 44 H 11.045031 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867855 7.052033 6.736314 46 H 4.596554 5.573831 4.583435 6.086206 3.783268 47 H 2.676188 8.956406 7.685654 9.113523 8.221648 48 H 2.676179 8.048935 6.776277 8.410570 6.060072 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357774 4.701717 43 H 6.815415 5.592395 6.667603 8.347272 9.354877 44 H 7.266356 8.338940 3.662965 4.661074 7.154620 45 H 8.031782 6.782170 7.433339 9.307399 11.178189 46 H 5.501025 4.869567 4.466229 6.052940 9.516958 47 H 9.758058 8.562466 8.810655 10.753761 13.285691 48 H 7.826465 7.161964 6.521052 8.117806 11.943933 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807101 4.167826 9.291370 0.000000 45 H 11.654812 9.148517 2.249662 10.009569 0.000000 46 H 8.508377 8.075592 4.798840 7.532986 4.298456 47 H 13.207274 11.061242 4.700575 11.198729 2.451503 48 H 10.550650 10.212767 6.348172 9.066564 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010076147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3485 3057. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 814 238. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000497 -0.000003147 -0.000002013 2 9 0.000000324 -0.000002318 -0.000000730 3 9 -0.000000142 0.000001425 -0.000000202 4 8 -0.000000206 0.000001488 0.000000577 5 7 0.000000120 -0.000000921 0.000002727 6 7 0.000000354 -0.000000177 -0.000001381 7 7 -0.000000311 0.000000359 0.000003848 8 7 -0.000000128 -0.000000970 0.000005252 9 7 -0.000000257 0.000002447 -0.000000033 10 6 0.000000016 0.000000095 0.000000129 11 6 -0.000000010 -0.000000355 -0.000001803 12 6 0.000000048 -0.000001295 0.000001320 13 6 -0.000000005 0.000000426 -0.000000050 14 6 -0.000000024 0.000001071 -0.000002881 15 6 0.000000172 -0.000001096 -0.000001595 16 6 0.000000080 -0.000000808 -0.000000345 17 6 -0.000000300 0.000001990 0.000000279 18 6 0.000000095 -0.000001211 -0.000001389 19 6 0.000000010 -0.000000474 -0.000000554 20 6 -0.000000310 0.000002329 0.000000315 21 6 0.000000087 -0.000002023 0.000003960 22 6 0.000000444 -0.000002810 -0.000001986 23 6 -0.000000092 0.000001115 -0.000000168 24 6 0.000000107 -0.000000472 -0.000001079 25 6 -0.000000053 0.000000079 0.000005069 26 6 0.000000162 -0.000001350 -0.000001359 27 6 -0.000000152 0.000001208 -0.000000689 28 6 0.000000056 -0.000000648 -0.000000940 29 6 -0.000000230 0.000001986 -0.000000477 30 6 -0.000000021 0.000001077 -0.000000558 31 6 -0.000000276 0.000001793 -0.000000250 32 1 0.000000231 -0.000001379 -0.000002083 33 1 0.000000137 -0.000001507 0.000001436 34 1 0.000000263 -0.000002532 0.000000897 35 1 -0.000000152 0.000002085 -0.000002433 36 1 -0.000000088 0.000001582 -0.000002905 37 1 0.000000074 0.000000717 -0.000004089 38 1 -0.000000238 0.000001556 0.000001809 39 1 -0.000000370 0.000002933 0.000000658 40 1 0.000000218 -0.000001448 -0.000000812 41 1 -0.000000441 0.000003569 0.000000541 42 1 0.000000205 -0.000003028 0.000003493 43 1 0.000000480 -0.000003815 -0.000002062 44 1 -0.000000397 0.000001216 0.000006074 45 1 0.000000403 -0.000002653 -0.000001629 46 1 -0.000000198 0.000001945 -0.000000655 47 1 0.000000208 -0.000001341 -0.000001095 48 1 -0.000000389 0.000003288 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 45 Trust test= 0.00D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00181 0.00325 0.00354 0.00493 Eigenvalues --- 0.00533 0.00977 0.01204 0.01370 0.01495 Eigenvalues --- 0.01787 0.01818 0.01911 0.02044 0.02063 Eigenvalues --- 0.02127 0.02138 0.02152 0.02164 0.02173 Eigenvalues --- 0.02177 0.02186 0.02202 0.02213 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02281 0.02436 Eigenvalues --- 0.02478 0.02505 0.02871 0.02969 0.03853 Eigenvalues --- 0.04749 0.04906 0.05059 0.05552 0.05576 Eigenvalues --- 0.05599 0.05689 0.05834 0.06160 0.06458 Eigenvalues --- 0.06840 0.07941 0.08897 0.09330 0.12356 Eigenvalues --- 0.14381 0.14851 0.15191 0.15950 0.15997 Eigenvalues --- 0.16002 0.16002 0.16009 0.16013 0.16039 Eigenvalues --- 0.16061 0.16099 0.16398 0.16735 0.17165 Eigenvalues --- 0.17844 0.18603 0.19688 0.21235 0.22058 Eigenvalues --- 0.22613 0.22720 0.23045 0.23612 0.24069 Eigenvalues --- 0.24254 0.24261 0.24653 0.24932 0.25014 Eigenvalues --- 0.25065 0.25613 0.25870 0.26391 0.26790 Eigenvalues --- 0.27548 0.28303 0.29369 0.30447 0.31641 Eigenvalues --- 0.32378 0.33143 0.34051 0.34449 0.34486 Eigenvalues --- 0.34523 0.34597 0.34749 0.34851 0.35180 Eigenvalues --- 0.35399 0.35427 0.35457 0.35490 0.35501 Eigenvalues --- 0.35565 0.35638 0.35906 0.36067 0.36538 Eigenvalues --- 0.37974 0.41128 0.41504 0.42186 0.42472 Eigenvalues --- 0.42974 0.43591 0.44415 0.45887 0.46196 Eigenvalues --- 0.46409 0.46884 0.47254 0.47573 0.47720 Eigenvalues --- 0.48185 0.48379 0.49926 0.50629 0.51892 Eigenvalues --- 0.53094 0.54472 0.55907 0.56678 0.61189 Eigenvalues --- 0.64317 0.67042 1.26844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.27104492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09157 0.90843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D111 3.13965 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.222275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714510 2.562702 2 9 0 -3.569188 -1.142761 1.731909 3 9 0 -7.010342 -1.112183 -1.438204 4 8 0 -0.873558 0.290269 -1.258481 5 7 0 -2.130714 2.040711 0.730745 6 7 0 1.550276 -1.017723 0.229862 7 7 0 -1.823374 2.743140 -0.382148 8 7 0 -3.484783 3.761557 0.751146 9 7 0 8.660958 0.929674 -1.670679 10 6 0 -1.561302 -0.209815 -0.138800 11 6 0 -0.886714 -1.562264 0.256176 12 6 0 -1.438145 0.801593 1.025629 13 6 0 -3.038210 -0.457604 -0.476236 14 6 0 -0.805310 -2.513699 -0.940732 15 6 0 0.478423 -1.383335 0.866209 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519362 -0.242484 -1.770090 18 6 0 2.652168 -0.968558 1.055228 19 6 0 -5.304170 -1.134883 0.170775 20 6 0 -4.851001 -0.456609 -2.113593 21 6 0 -3.122147 2.659646 1.390298 22 6 0 2.404218 -1.316038 2.361014 23 6 0 -5.722416 -0.899785 -1.130729 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665698 3.762724 -0.326436 26 6 0 5.113814 -0.522497 1.273531 27 6 0 4.033859 -0.212288 -0.863926 28 6 0 6.325767 -0.139230 0.723642 29 6 0 5.240865 0.172608 -1.425712 30 6 0 6.396817 0.211578 -0.633212 31 6 0 7.644689 0.607345 -1.205052 32 1 0 -1.527030 -2.012004 1.020956 33 1 0 -0.380154 1.026616 1.182500 34 1 0 -1.859326 0.401282 1.947618 35 1 0 -0.152186 -2.100517 -1.710747 36 1 0 -1.796841 -2.677964 -1.370241 37 1 0 -0.403920 -3.479712 -0.623555 38 1 0 -1.072260 1.245531 -1.315176 39 1 0 -2.815622 0.095718 -2.522176 40 1 0 -5.989074 -1.482686 0.934832 41 1 0 -5.210875 -0.286121 -3.121966 42 1 0 -3.535539 2.282943 2.315542 43 1 0 3.087329 -1.361047 3.197087 44 1 0 -2.680002 4.529053 -1.089429 45 1 0 5.080906 -0.791529 2.323998 46 1 0 3.135416 -0.243970 -1.469677 47 1 0 7.219384 -0.110155 1.337839 48 1 0 5.294571 0.443831 -2.474754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075917 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336731 8.722130 3.130651 4.811921 7 N 5.930665 4.755768 6.548542 2.772488 1.351441 8 N 7.156478 5.002135 6.401263 4.786120 2.189802 9 N 9.352683 12.862701 15.805470 9.564818 11.111319 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081850 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260473 9.980077 4.400982 5.660119 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959274 3.843806 6.111070 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140504 5.872916 23 C 7.497790 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641547 11.141221 5.201009 6.619006 25 C 7.072798 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717187 12.437700 6.551358 7.703754 27 C 4.977178 8.087673 11.095674 4.948836 6.754327 28 C 6.077503 9.996690 13.545184 7.479542 8.732940 29 C 6.294681 9.450810 12.318398 6.117841 7.904447 30 C 6.767070 10.331955 13.496380 7.297637 8.827507 31 C 8.191640 11.723466 14.757408 8.524314 10.067788 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270991 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944197 6.934364 2.537869 5.198579 36 H 4.784386 3.888624 5.443978 3.110523 5.176052 37 H 3.821410 4.585681 7.064960 3.851812 5.940625 38 H 5.208253 4.606877 6.390209 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866810 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186078 6.699461 44 H 8.005959 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677446 12.667094 7.032787 7.909962 46 H 4.909745 7.483962 10.182887 4.049924 6.147662 47 H 6.775522 10.845038 14.532569 8.508638 9.613485 48 H 7.118557 9.938789 12.446145 6.288777 8.243792 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613554 10.717752 12.704481 0.000000 10 C 3.235822 2.974532 4.501509 10.399024 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588010 2.428959 3.609080 10.453630 1.547259 13 C 4.676164 3.424827 4.416698 11.841527 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702993 12.939792 2.577683 17 C 5.504728 3.703608 4.731826 12.236995 2.548759 18 C 1.377612 5.989427 7.754265 6.865815 4.444629 19 C 6.855702 5.240298 5.255676 14.236508 3.867899 20 C 6.839808 4.733162 5.278846 13.590107 3.844845 21 C 6.058151 2.198941 1.324473 12.296501 3.606686 22 C 2.315172 6.471043 7.940654 7.774611 4.816446 23 C 7.399809 5.388302 5.502414 14.509305 4.332995 24 C 2.454826 6.710396 8.605262 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752714 4.127464 26 C 3.746104 7.844121 9.620908 4.833157 6.830053 27 C 2.830774 6.578286 8.656205 4.833733 5.641954 28 C 4.880664 8.714317 10.557641 3.511189 7.934396 29 C 4.216427 7.589476 9.682779 3.511438 6.933388 30 C 5.073956 8.604846 10.590789 2.591975 7.984590 31 C 6.468516 9.740792 11.732047 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968737 2.734495 4.159891 9.481125 2.160950 34 H 4.073039 3.303544 3.919835 11.137668 2.194402 35 H 2.799425 5.293304 7.178512 9.319612 2.833969 36 H 4.064470 5.510481 6.986907 11.066656 2.768336 37 H 3.257084 6.387254 7.988586 10.134652 3.502392 38 H 3.793040 1.917693 4.052202 9.744829 1.934180 39 H 5.279633 3.545860 4.959919 11.538302 2.710563 40 H 7.586500 6.078248 5.814404 15.074204 4.730544 41 H 7.581765 5.306429 5.862089 14.000434 4.714285 42 H 6.411706 3.228129 2.153186 12.902552 4.016870 43 H 3.359291 7.332823 8.684260 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912630 4.961053 45 H 4.111195 8.214999 9.827283 5.633539 7.107933 46 H 2.449447 5.890259 8.050052 5.652385 4.881758 47 H 5.847228 9.636966 11.397962 3.494361 8.904541 48 H 4.844671 7.767302 9.924254 3.495017 7.272341 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829557 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532380 24 C 4.942847 5.583406 7.054602 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689008 8.337948 6.626000 4.732208 27 C 5.223897 5.877176 7.086934 5.359100 4.123814 28 C 7.366372 7.826536 9.445905 7.698084 5.979929 29 C 6.586787 7.142400 8.357138 6.633829 5.509511 30 C 7.548997 8.030349 9.460030 7.706642 6.310261 31 C 8.923410 9.354761 10.760558 9.011841 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870740 2.131099 3.653953 4.951715 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397118 7.034027 42 H 5.103222 2.873558 3.943597 6.408216 5.626193 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362579 6.835337 8.594933 6.947797 4.863973 46 H 4.570995 5.313870 6.256694 4.578294 3.716736 47 H 8.305868 8.711003 10.422563 8.681280 6.876334 48 H 7.049162 7.596720 8.616374 6.950450 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543888 4.997723 22 C 6.662685 7.301188 1.373790 8.015561 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276090 9.178011 25 C 4.912316 4.342185 7.250774 5.585276 5.076638 26 C 9.127112 9.158262 2.511239 10.494068 10.524945 27 C 8.141648 7.607443 2.482774 9.440369 8.975639 28 C 10.326692 10.156570 3.780616 11.685564 11.535630 29 C 9.463127 8.776815 3.762801 10.745048 10.134834 30 C 10.483379 9.991459 4.273867 11.805610 11.364480 31 C 11.830073 11.210598 5.702420 13.137778 12.573771 32 H 2.737820 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749144 34 H 2.893270 4.122076 4.798583 4.169403 5.116594 35 H 4.550982 3.846256 4.098335 5.569157 4.994355 36 H 3.348036 3.009738 5.347771 4.130035 3.849011 37 H 4.528145 4.636827 4.296962 5.490140 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102702 4.405634 5.371482 43 H 7.581471 8.341007 2.220580 8.923395 9.593666 44 H 5.798616 4.892381 7.953321 6.368244 5.533441 45 H 9.240209 9.540840 2.745885 10.611507 10.883344 46 H 7.392125 6.661555 2.670899 8.643576 8.015154 47 H 11.250892 11.180223 4.655769 12.619489 12.558925 48 H 9.811378 8.868653 4.630109 11.037412 10.191853 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078044 8.854814 0.000000 24 C 7.823629 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632885 7.947037 0.000000 26 C 8.830103 3.025597 11.106155 1.403782 9.024622 27 C 8.033551 3.778126 9.784106 1.403217 7.808564 28 C 9.876295 4.409582 12.213756 2.425957 9.857704 29 C 9.168164 4.960033 11.019554 2.426841 8.752775 30 C 10.034854 5.219181 12.180249 2.803777 9.738271 31 C 11.263771 6.624105 13.452006 4.232348 10.818154 32 H 4.950265 4.211275 4.844383 5.688426 6.038171 33 H 3.198201 3.824873 6.132031 4.664016 3.871289 34 H 2.646797 4.614964 5.108078 6.065511 4.137735 35 H 6.410640 4.871329 5.727622 4.901476 6.527760 36 H 6.153625 5.781523 4.316183 6.398549 6.582317 37 H 7.009714 4.634089 5.932930 5.355598 7.593207 38 H 3.677138 5.671147 5.124485 5.635215 3.138935 39 H 4.687765 7.285968 3.372922 7.434888 4.276761 40 H 5.058225 8.515229 2.162735 9.990026 6.336399 41 H 5.779348 9.439992 2.145526 9.850675 5.539500 42 H 1.081145 6.945174 5.175806 8.213264 3.150622 43 H 7.614989 1.080595 9.826209 2.948837 8.471456 44 H 3.136752 8.480562 6.223364 8.508588 1.081491 45 H 8.948323 2.727845 11.342779 2.165836 9.368879 46 H 7.467766 4.044524 8.888541 2.147345 7.142375 47 H 10.706157 5.068221 13.198770 3.408811 10.746340 48 H 9.523109 5.902198 11.179701 3.409988 8.887981 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708916 5.020583 6.821959 6.255234 7.063174 34 H 7.066289 6.558268 8.293733 7.864118 8.652200 35 H 6.255142 4.669634 7.192827 5.859466 7.028250 36 H 7.706666 6.350824 8.763918 7.593296 8.719443 37 H 6.541364 5.516133 7.632984 6.771004 7.737941 38 H 6.935044 5.329289 7.797765 6.404603 7.571080 39 H 8.812805 7.054080 9.703376 8.131121 9.404820 40 H 11.149475 10.261999 12.389705 11.594124 12.599190 41 H 11.223879 9.516791 12.161594 10.598424 11.881924 42 H 9.152463 8.580850 10.278444 9.771170 10.565860 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583595 8.222353 10.304560 9.046095 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382977 3.251866 0.000000 34 H 10.015393 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266357 4.749417 0.000000 36 H 9.998151 2.496823 4.716715 4.527013 1.776029 37 H 9.045567 2.473856 4.854832 4.877628 1.774130 38 H 8.740974 4.034335 2.601023 3.460932 3.492714 39 H 10.555315 4.319346 4.530198 4.581150 3.546232 40 H 13.958038 4.494155 6.149628 4.650795 6.438173 41 H 13.028368 5.806306 6.602088 6.116052 5.556430 42 H 11.840596 4.914939 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667220 5.397812 5.926897 44 H 11.045018 6.969109 4.766343 5.189957 7.122295 45 H 4.580832 6.844874 5.867866 7.052041 6.736310 46 H 4.596554 5.573832 4.583411 6.086189 3.783280 47 H 2.676188 8.956406 7.685659 9.113526 8.221645 48 H 2.676179 8.048936 6.776257 8.410555 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768499 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357774 4.701718 43 H 6.815415 5.592394 6.667605 8.347273 9.354876 44 H 7.266355 8.338939 3.662965 4.661074 7.154620 45 H 8.031777 6.782162 7.433348 9.307404 11.178191 46 H 5.501033 4.869584 4.466209 6.052933 9.516953 47 H 9.758055 8.562461 8.810660 10.753764 13.285692 48 H 7.826473 7.161978 6.521035 8.117799 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610399 0.000000 44 H 5.807101 4.167826 9.291373 0.000000 45 H 11.654816 9.148529 2.249663 10.009584 0.000000 46 H 8.508373 8.075569 4.798839 7.532956 4.298456 47 H 13.207277 11.061247 4.700576 11.198737 2.451503 48 H 10.550645 10.212743 6.348172 9.066531 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011439377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3041 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000437 -0.000003153 -0.000002150 2 9 0.000000303 -0.000002314 -0.000000781 3 9 -0.000000192 0.000001412 -0.000000222 4 8 -0.000000196 0.000001469 0.000000595 5 7 -0.000000096 -0.000001000 0.000003053 6 7 0.000000009 -0.000000269 -0.000001342 7 7 -0.000000113 0.000000340 0.000003716 8 7 -0.000000025 -0.000001188 0.000005308 9 7 -0.000000302 0.000002429 -0.000000017 10 6 -0.000000022 0.000000032 0.000000099 11 6 0.000000108 -0.000000362 -0.000001634 12 6 0.000000127 -0.000001367 0.000001302 13 6 -0.000000099 0.000000419 -0.000000017 14 6 -0.000000017 0.000001093 -0.000002859 15 6 0.000000196 -0.000001054 -0.000001669 16 6 0.000000122 -0.000000770 -0.000000440 17 6 -0.000000207 0.000001983 0.000000400 18 6 0.000000193 -0.000001189 -0.000001513 19 6 0.000000112 -0.000000480 -0.000000472 20 6 -0.000000304 0.000002349 0.000000254 21 6 0.000000094 -0.000001883 0.000003832 22 6 0.000000408 -0.000002822 -0.000001798 23 6 -0.000000115 0.000001100 -0.000000131 24 6 0.000000103 -0.000000436 -0.000001200 25 6 -0.000000290 0.000000320 0.000005118 26 6 0.000000236 -0.000001349 -0.000001267 27 6 -0.000000086 0.000001242 -0.000000788 28 6 0.000000131 -0.000000603 -0.000001024 29 6 -0.000000202 0.000001959 -0.000000405 30 6 -0.000000122 0.000001056 -0.000000595 31 6 -0.000000235 0.000001804 -0.000000250 32 1 0.000000262 -0.000001348 -0.000002146 33 1 0.000000121 -0.000001488 0.000001438 34 1 0.000000274 -0.000002496 0.000000865 35 1 -0.000000161 0.000002066 -0.000002442 36 1 -0.000000072 0.000001577 -0.000002909 37 1 0.000000066 0.000000726 -0.000004106 38 1 -0.000000251 0.000001555 0.000001800 39 1 -0.000000378 0.000002945 0.000000647 40 1 0.000000202 -0.000001454 -0.000000826 41 1 -0.000000457 0.000003573 0.000000522 42 1 0.000000261 -0.000003011 0.000003388 43 1 0.000000552 -0.000003812 -0.000001989 44 1 -0.000000367 0.000001189 0.000006072 45 1 0.000000388 -0.000002639 -0.000001586 46 1 -0.000000203 0.000001919 -0.000000639 47 1 0.000000198 -0.000001328 -0.000001078 48 1 -0.000000390 0.000003256 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000019 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 46 DE= 2.27D-12 DEPred=-5.22D-12 R=-4.35D-01 Trust test=-4.35D-01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00239 0.00303 0.00372 0.00470 Eigenvalues --- 0.00514 0.00986 0.01190 0.01366 0.01495 Eigenvalues --- 0.01788 0.01823 0.01912 0.02045 0.02063 Eigenvalues --- 0.02127 0.02136 0.02152 0.02164 0.02173 Eigenvalues --- 0.02177 0.02186 0.02202 0.02214 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02439 Eigenvalues --- 0.02477 0.02505 0.02806 0.02969 0.03853 Eigenvalues --- 0.04755 0.04911 0.05137 0.05552 0.05589 Eigenvalues --- 0.05601 0.05691 0.05841 0.06165 0.06469 Eigenvalues --- 0.06850 0.07985 0.08876 0.09315 0.12295 Eigenvalues --- 0.14141 0.14811 0.15212 0.15942 0.15996 Eigenvalues --- 0.16002 0.16003 0.16009 0.16013 0.16035 Eigenvalues --- 0.16047 0.16100 0.16385 0.16841 0.17178 Eigenvalues --- 0.17814 0.18640 0.19799 0.21135 0.22045 Eigenvalues --- 0.22597 0.22696 0.23072 0.23585 0.23978 Eigenvalues --- 0.24189 0.24260 0.24639 0.24940 0.25016 Eigenvalues --- 0.25049 0.25645 0.25877 0.26416 0.26883 Eigenvalues --- 0.27563 0.28346 0.29371 0.30460 0.31722 Eigenvalues --- 0.32398 0.33259 0.33714 0.34446 0.34477 Eigenvalues --- 0.34528 0.34580 0.34769 0.34852 0.35182 Eigenvalues --- 0.35399 0.35437 0.35444 0.35478 0.35505 Eigenvalues --- 0.35546 0.35619 0.35907 0.36032 0.36501 Eigenvalues --- 0.38054 0.41158 0.41465 0.42218 0.42427 Eigenvalues --- 0.42977 0.43550 0.44352 0.45670 0.46104 Eigenvalues --- 0.46377 0.46908 0.47273 0.47559 0.47690 Eigenvalues --- 0.47932 0.48382 0.49823 0.50508 0.51945 Eigenvalues --- 0.52927 0.54492 0.55959 0.56759 0.61254 Eigenvalues --- 0.64458 0.66591 1.27073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.24047481D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69146 0.30854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 -0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 0.00000 2.20556 A48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.200770D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714525 2.562697 2 9 0 -3.569185 -1.142758 1.731911 3 9 0 -7.010348 -1.112174 -1.438192 4 8 0 -0.873559 0.290262 -1.258488 5 7 0 -2.130705 2.040710 0.730740 6 7 0 1.550274 -1.017726 0.229860 7 7 0 -1.823368 2.743136 -0.382155 8 7 0 -3.484769 3.761561 0.751144 9 7 0 8.660953 0.929694 -1.670669 10 6 0 -1.561302 -0.209819 -0.138804 11 6 0 -0.886716 -1.562269 0.256172 12 6 0 -1.438140 0.801590 1.025624 13 6 0 -3.038211 -0.457605 -0.476236 14 6 0 -0.805313 -2.513704 -0.940736 15 6 0 0.478422 -1.383342 0.866206 16 6 0 -3.968980 -0.907487 0.461859 17 6 0 -3.519366 -0.242486 -1.770089 18 6 0 2.652166 -0.968564 1.055227 19 6 0 -5.304171 -1.134877 0.170782 20 6 0 -4.851006 -0.456608 -2.113588 21 6 0 -3.122134 2.659649 1.390296 22 6 0 2.404216 -1.316050 2.361011 23 6 0 -5.722420 -0.899779 -1.130721 24 6 0 3.948874 -0.565544 0.491438 25 6 0 -2.665688 3.762722 -0.326441 26 6 0 5.113809 -0.522492 1.273534 27 6 0 4.033858 -0.212289 -0.863925 28 6 0 6.325762 -0.139219 0.723647 29 6 0 5.240863 0.172612 -1.425708 30 6 0 6.396813 0.211588 -0.633207 31 6 0 7.644685 0.607360 -1.205044 32 1 0 -1.527033 -2.012008 1.020952 33 1 0 -0.380148 1.026611 1.182492 34 1 0 -1.859319 0.401281 1.947614 35 1 0 -0.152187 -2.100523 -1.710750 36 1 0 -1.796844 -2.677967 -1.370246 37 1 0 -0.403925 -3.479718 -0.623559 38 1 0 -1.072259 1.245524 -1.315183 39 1 0 -2.815627 0.095713 -2.522178 40 1 0 -5.989074 -1.482677 0.934842 41 1 0 -5.210883 -0.286120 -3.121960 42 1 0 -3.535524 2.282949 2.315542 43 1 0 3.087328 -1.361063 3.197085 44 1 0 -2.679993 4.529050 -1.089436 45 1 0 5.080902 -0.791523 2.324002 46 1 0 3.135416 -0.243975 -1.469677 47 1 0 7.219377 -0.110140 1.337846 48 1 0 5.294570 0.443834 -2.474751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075922 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336727 8.722131 3.130652 4.811915 7 N 5.930671 4.755767 6.548541 2.772487 1.351441 8 N 7.156482 5.002136 6.401265 4.786120 2.189802 9 N 9.352683 12.862694 15.805472 9.564815 11.111301 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919236 14 C 3.916172 4.081853 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484741 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260468 9.980077 4.400984 5.660113 19 C 6.536699 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959278 3.843807 6.111072 4.205489 1.342025 22 C 1.711993 6.008937 10.154286 5.140508 5.872916 23 C 7.497788 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641542 11.141222 5.201010 6.618996 25 C 7.072804 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717180 12.437700 6.551358 7.703741 27 C 4.977178 8.087669 11.095677 4.948836 6.754317 28 C 6.077503 9.996682 13.545184 7.479541 8.732925 29 C 6.294681 9.450805 12.318401 6.117840 7.904434 30 C 6.767070 10.331948 13.496381 7.297635 8.827492 31 C 8.191640 11.723459 14.757409 8.524311 10.067771 32 H 2.767164 2.330546 6.076499 3.305045 4.107696 33 H 3.270997 3.895893 7.443248 2.596930 2.072904 34 H 3.416336 2.313920 6.347230 3.356059 2.059650 35 H 4.384975 4.944200 6.934370 2.537868 5.198579 36 H 4.784384 3.888629 5.443983 3.110519 5.176052 37 H 3.821406 4.585684 7.064964 3.851811 5.940625 38 H 5.208258 4.606876 6.390209 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851441 40 H 6.938231 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866812 3.475230 6.139363 4.881654 2.131617 43 H 2.446111 6.819351 11.113540 6.186083 6.699461 44 H 8.005964 6.396879 7.120184 4.610760 3.131548 45 H 4.433125 8.677438 12.667092 7.032787 7.909949 46 H 4.909745 7.483960 10.182892 4.049925 6.147655 47 H 6.775523 10.845030 14.532568 8.508636 9.613469 48 H 7.118557 9.938785 12.446149 6.288776 8.243780 6 7 8 9 10 6 N 0.000000 7 N 5.089215 0.000000 8 N 6.961679 2.254286 0.000000 9 N 7.613554 10.717735 12.704456 0.000000 10 C 3.235820 2.974532 4.501510 10.399019 0.000000 11 C 2.497227 4.452111 5.944581 10.053884 1.562112 12 C 3.588003 2.428959 3.609080 10.453616 1.547259 13 C 4.676163 3.424827 4.416700 11.841525 1.535095 14 C 3.026060 5.383569 7.029999 10.099505 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702994 12.939788 2.577683 17 C 5.504729 3.703607 4.731828 12.236996 2.548759 18 C 1.377612 5.989423 7.754258 6.865815 4.444628 19 C 6.855701 5.240297 5.255678 14.236505 3.867899 20 C 6.839810 4.733161 5.278848 13.590109 3.844845 21 C 6.058143 2.198942 1.324473 12.296479 3.606687 22 C 2.315172 6.471045 7.940652 7.774611 4.816447 23 C 7.399809 5.388301 5.502417 14.509305 4.332995 24 C 2.454826 6.710388 8.605250 5.395751 5.557498 25 C 6.398164 1.323693 1.353545 11.752693 4.127464 26 C 3.746104 7.844110 9.620891 4.833157 6.830049 27 C 2.830774 6.578277 8.656193 4.833733 5.641951 28 C 4.880664 8.714304 10.557620 3.511189 7.934392 29 C 4.216427 7.589464 9.682763 3.511438 6.933385 30 C 5.073956 8.604832 10.590769 2.591975 7.984586 31 C 6.468516 9.740776 11.732024 1.163403 9.303485 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968728 2.734495 4.159890 9.481109 2.160950 34 H 4.073032 3.303544 3.919835 11.137653 2.194401 35 H 2.799427 5.293302 7.178513 9.319617 2.833969 36 H 4.064472 5.510479 6.986909 11.066661 2.768336 37 H 3.257088 6.387254 7.988587 10.134662 3.502392 38 H 3.793039 1.917693 4.052203 9.744822 1.934180 39 H 5.279635 3.545860 4.959921 11.538305 2.710562 40 H 7.586498 6.078247 5.814406 15.074201 4.730544 41 H 7.581767 5.306428 5.862092 14.000439 4.714285 42 H 6.411698 3.228129 2.153186 12.902528 4.016872 43 H 3.359291 7.332826 8.684258 7.746476 5.836375 44 H 7.099467 2.103222 2.150451 11.912609 4.961053 45 H 4.111195 8.214989 9.827266 5.633538 7.107929 46 H 2.449447 5.890253 8.050044 5.652385 4.881757 47 H 5.847228 9.636951 11.397940 3.494361 8.904536 48 H 4.844670 7.767290 9.924238 3.495017 7.272338 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922795 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175825 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583397 7.054601 5.333737 3.585148 25 C 5.644441 3.478974 4.239384 6.575095 6.147342 26 C 6.174339 6.688998 8.337946 6.626004 4.732208 27 C 5.223898 5.877168 7.086934 5.359103 4.123814 28 C 7.366372 7.826524 9.445902 7.698089 5.979929 29 C 6.586787 7.142389 8.357137 6.633833 5.509511 30 C 7.548997 8.030337 9.460028 7.706647 6.310261 31 C 8.923410 9.354748 10.760556 9.011846 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711318 3.427793 5.397121 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289507 6.982585 45 H 6.362580 6.835327 8.594930 6.947801 4.863974 46 H 4.570996 5.313863 6.256695 4.578296 3.716736 47 H 8.305868 8.710989 10.422559 8.681285 6.876334 48 H 7.049162 7.596709 8.616373 6.950454 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782011 4.309085 6.827792 4.543890 4.997726 22 C 6.662682 7.301189 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809832 1.470284 9.276088 9.178013 25 C 4.912316 4.342186 7.250769 5.585276 5.076639 26 C 9.127108 9.158262 2.511240 10.494065 10.524946 27 C 8.141646 7.607446 2.482774 9.440369 8.975642 28 C 10.326687 10.156570 3.780616 11.685561 11.535631 29 C 9.463125 8.776817 3.762801 10.745048 10.134837 30 C 10.483375 9.991461 4.273868 11.805608 11.364482 31 C 11.830069 11.210599 5.702421 13.137776 12.573773 32 H 2.737819 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632058 5.471891 5.749144 34 H 2.893270 4.122075 4.798576 4.169403 5.116593 35 H 4.550986 3.846260 4.098337 5.569163 4.994361 36 H 3.348041 3.009738 5.347772 4.130041 3.849013 37 H 4.528147 4.636828 4.296966 5.490142 5.579956 38 H 4.022975 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715226 4.803172 7.102692 4.405637 5.371485 43 H 7.581468 8.341008 2.220580 8.923391 9.593666 44 H 5.798616 4.892381 7.953317 6.368244 5.533442 45 H 9.240204 9.540840 2.745886 10.611502 10.883343 46 H 7.392125 6.661559 2.670899 8.643578 8.015159 47 H 11.250887 11.180223 4.655769 12.619484 12.558925 48 H 9.811376 8.868656 4.630109 11.037413 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823616 2.538609 9.812087 0.000000 25 C 2.091004 7.662915 5.632886 7.947027 0.000000 26 C 8.830086 3.025597 11.106154 1.403782 9.024609 27 C 8.033539 3.778126 9.784108 1.403217 7.808554 28 C 9.876275 4.409582 12.213755 2.425957 9.857688 29 C 9.168149 4.960033 11.019556 2.426841 8.752761 30 C 10.034835 5.219181 12.180249 2.803777 9.738254 31 C 11.263750 6.624105 13.452007 4.232348 10.818135 32 H 4.950267 4.211275 4.844381 5.688427 6.038172 33 H 3.198201 3.824873 6.132031 4.664004 3.871289 34 H 2.646797 4.614960 5.108077 6.065501 4.137735 35 H 6.410641 4.871329 5.727627 4.901479 6.527760 36 H 6.153627 5.781522 4.316187 6.398552 6.582317 37 H 7.009715 4.634089 5.932932 5.355604 7.593207 38 H 3.677139 5.671151 5.124485 5.635213 3.138935 39 H 4.687767 7.285971 3.372922 7.434891 4.276762 40 H 5.058226 8.515225 2.162735 9.990023 6.336398 41 H 5.779350 9.439993 2.145526 9.850678 5.539501 42 H 1.081145 6.945169 5.175809 8.213250 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471458 44 H 3.136753 8.480564 6.223364 8.508579 1.081491 45 H 8.948306 2.727846 11.342777 2.165836 9.368866 46 H 7.467758 4.044524 8.888545 2.147345 7.142368 47 H 10.706135 5.068221 13.198768 3.408811 10.746322 48 H 9.523095 5.902198 11.179704 3.409988 8.887967 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708903 5.020571 6.821944 6.255220 7.063159 34 H 7.066276 6.558258 8.293719 7.864107 8.652187 35 H 6.255147 4.669637 7.192832 5.859470 7.028254 36 H 7.706670 6.350827 8.763923 7.593300 8.719447 37 H 6.541372 5.516139 7.632993 6.771012 7.737950 38 H 6.935040 5.329286 7.797760 6.404598 7.571074 39 H 8.812807 7.054084 9.703378 8.131125 9.404822 40 H 11.149471 10.261998 12.389700 11.594122 12.599187 41 H 11.223881 9.516796 12.161597 10.598429 11.881928 42 H 9.152445 8.580837 10.278423 9.771154 10.565840 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583583 8.222344 10.304544 9.046081 10.061661 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382961 3.251868 0.000000 34 H 10.015379 2.606354 1.778875 0.000000 35 H 8.269195 3.059450 4.266355 4.749416 0.000000 36 H 9.998156 2.496823 4.716714 4.527015 1.776029 37 H 9.045577 2.473855 4.854831 4.877628 1.774130 38 H 8.740967 4.034335 2.601023 3.460932 3.492713 39 H 10.555318 4.319344 4.530199 4.581150 3.546234 40 H 13.958035 4.494154 6.149627 4.650794 6.438178 41 H 13.028372 5.806304 6.602088 6.116051 5.556435 42 H 11.840574 4.914942 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667221 5.397809 5.926897 44 H 11.044998 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844875 5.867854 7.052029 6.736314 46 H 4.596554 5.573832 4.583402 6.086182 3.783282 47 H 2.676188 8.956406 7.685643 9.113512 8.221650 48 H 2.676179 8.048936 6.776243 8.410544 6.060084 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822129 0.000000 39 H 3.171462 4.712194 2.412101 0.000000 40 H 4.931221 6.132754 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768499 2.498557 4.300578 42 H 6.420181 7.187041 4.508446 5.357777 4.701721 43 H 6.815414 5.592393 6.667609 8.347276 9.354870 44 H 7.266354 8.338939 3.662965 4.661075 7.154620 45 H 8.031781 6.782170 7.433345 9.307406 11.178185 46 H 5.501035 4.869588 4.466208 6.052938 9.516954 47 H 9.758060 8.562471 8.810654 10.753765 13.285686 48 H 7.826476 7.161985 6.521029 8.117803 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485520 7.610394 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654817 9.148510 2.249664 10.009572 0.000000 46 H 8.508379 8.075560 4.798840 7.532950 4.298456 47 H 13.207279 11.061223 4.700576 11.198719 2.451503 48 H 10.550652 10.212728 6.348172 9.066518 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013355450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000405 -0.000003125 -0.000002087 2 9 0.000000287 -0.000002318 -0.000000813 3 9 -0.000000187 0.000001408 -0.000000230 4 8 -0.000000195 0.000001492 0.000000635 5 7 -0.000000069 -0.000001031 0.000003046 6 7 -0.000000039 -0.000000247 -0.000001312 7 7 -0.000000156 0.000000309 0.000003776 8 7 -0.000000089 -0.000001191 0.000005278 9 7 -0.000000249 0.000002443 -0.000000044 10 6 -0.000000046 0.000000081 0.000000042 11 6 0.000000161 -0.000000426 -0.000001617 12 6 0.000000127 -0.000001334 0.000001317 13 6 -0.000000098 0.000000400 0.000000044 14 6 -0.000000024 0.000001108 -0.000002845 15 6 0.000000255 -0.000001049 -0.000001742 16 6 0.000000154 -0.000000754 -0.000000445 17 6 -0.000000207 0.000001986 0.000000394 18 6 0.000000183 -0.000001189 -0.000001592 19 6 0.000000138 -0.000000487 -0.000000447 20 6 -0.000000273 0.000002361 0.000000235 21 6 0.000000146 -0.000001888 0.000003784 22 6 0.000000410 -0.000002827 -0.000001791 23 6 -0.000000150 0.000001085 -0.000000133 24 6 0.000000070 -0.000000428 -0.000001226 25 6 -0.000000258 0.000000390 0.000005111 26 6 0.000000258 -0.000001357 -0.000001222 27 6 -0.000000062 0.000001251 -0.000000788 28 6 0.000000194 -0.000000560 -0.000001181 29 6 -0.000000095 0.000001974 -0.000000339 30 6 -0.000000068 0.000001069 -0.000000643 31 6 -0.000000461 0.000001729 -0.000000136 32 1 0.000000246 -0.000001334 -0.000002151 33 1 0.000000128 -0.000001503 0.000001432 34 1 0.000000275 -0.000002499 0.000000872 35 1 -0.000000159 0.000002065 -0.000002447 36 1 -0.000000073 0.000001574 -0.000002914 37 1 0.000000067 0.000000726 -0.000004106 38 1 -0.000000264 0.000001516 0.000001805 39 1 -0.000000386 0.000002953 0.000000644 40 1 0.000000194 -0.000001457 -0.000000831 41 1 -0.000000456 0.000003570 0.000000529 42 1 0.000000253 -0.000003028 0.000003396 43 1 0.000000575 -0.000003813 -0.000001971 44 1 -0.000000367 0.000001187 0.000006083 45 1 0.000000355 -0.000002660 -0.000001583 46 1 -0.000000221 0.000001926 -0.000000634 47 1 0.000000178 -0.000001347 -0.000001078 48 1 -0.000000406 0.000003248 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000033 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 47 Trust test= 0.00D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00239 0.00318 0.00370 0.00491 Eigenvalues --- 0.00530 0.00982 0.01184 0.01371 0.01497 Eigenvalues --- 0.01788 0.01810 0.01919 0.02044 0.02063 Eigenvalues --- 0.02127 0.02137 0.02154 0.02163 0.02173 Eigenvalues --- 0.02176 0.02186 0.02202 0.02214 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02436 Eigenvalues --- 0.02490 0.02507 0.02791 0.02972 0.03851 Eigenvalues --- 0.04743 0.04911 0.05098 0.05555 0.05596 Eigenvalues --- 0.05610 0.05690 0.05825 0.06185 0.06456 Eigenvalues --- 0.06857 0.07929 0.08880 0.09334 0.12363 Eigenvalues --- 0.14174 0.14844 0.15238 0.15945 0.15996 Eigenvalues --- 0.16002 0.16003 0.16008 0.16013 0.16028 Eigenvalues --- 0.16049 0.16099 0.16379 0.16742 0.17216 Eigenvalues --- 0.17854 0.18600 0.19689 0.21174 0.22060 Eigenvalues --- 0.22606 0.22726 0.23034 0.23625 0.23976 Eigenvalues --- 0.24166 0.24251 0.24642 0.24941 0.25016 Eigenvalues --- 0.25054 0.25614 0.25874 0.26430 0.26895 Eigenvalues --- 0.27570 0.28341 0.29376 0.30522 0.31710 Eigenvalues --- 0.32383 0.33291 0.33631 0.34445 0.34475 Eigenvalues --- 0.34527 0.34566 0.34737 0.34858 0.35199 Eigenvalues --- 0.35400 0.35441 0.35455 0.35481 0.35504 Eigenvalues --- 0.35552 0.35623 0.35888 0.36029 0.36499 Eigenvalues --- 0.38092 0.41058 0.41438 0.42219 0.42512 Eigenvalues --- 0.42943 0.43680 0.44311 0.45819 0.46159 Eigenvalues --- 0.46423 0.46884 0.47314 0.47568 0.47713 Eigenvalues --- 0.47993 0.48405 0.49836 0.50509 0.51932 Eigenvalues --- 0.53005 0.54538 0.55974 0.56717 0.61173 Eigenvalues --- 0.64439 0.67110 1.26904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.20070680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.21378973D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.204679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714493 2.562708 2 9 0 -3.569192 -1.142765 1.731906 3 9 0 -7.010336 -1.112193 -1.438217 4 8 0 -0.873556 0.290276 -1.258474 5 7 0 -2.130723 2.040713 0.730751 6 7 0 1.550277 -1.017719 0.229864 7 7 0 -1.823381 2.743145 -0.382139 8 7 0 -3.484799 3.761554 0.751149 9 7 0 8.660963 0.929652 -1.670690 10 6 0 -1.561303 -0.209811 -0.138796 11 6 0 -0.886713 -1.562259 0.256181 12 6 0 -1.438152 0.801596 1.025635 13 6 0 -3.038209 -0.457603 -0.476237 14 6 0 -0.805307 -2.513694 -0.940727 15 6 0 0.478425 -1.383326 0.866213 16 6 0 -3.968981 -0.907493 0.461852 17 6 0 -3.519358 -0.242483 -1.770091 18 6 0 2.652170 -0.968551 1.055229 19 6 0 -5.304169 -1.134890 0.170766 20 6 0 -4.850995 -0.456611 -2.113599 21 6 0 -3.122161 2.659643 1.390300 22 6 0 2.404220 -1.316023 2.361018 23 6 0 -5.722412 -0.899791 -1.130738 24 6 0 3.948879 -0.565542 0.491435 25 6 0 -2.665708 3.762726 -0.326429 26 6 0 5.113818 -0.522504 1.273527 27 6 0 4.033860 -0.212286 -0.863927 28 6 0 6.325772 -0.139242 0.723635 29 6 0 5.240867 0.172605 -1.425715 30 6 0 6.396821 0.211567 -0.633219 31 6 0 7.644694 0.607328 -1.205061 32 1 0 -1.527028 -2.011999 1.020961 33 1 0 -0.380162 1.026622 1.182509 34 1 0 -1.859334 0.401283 1.947622 35 1 0 -0.152183 -2.100511 -1.710742 36 1 0 -1.796837 -2.677961 -1.370236 37 1 0 -0.403914 -3.479706 -0.623550 38 1 0 -1.072261 1.245538 -1.315168 39 1 0 -2.815616 0.095723 -2.522175 40 1 0 -5.989075 -1.482696 0.934821 41 1 0 -5.210867 -0.286122 -3.121973 42 1 0 -3.535557 2.282936 2.315541 43 1 0 3.087331 -1.361029 3.197091 44 1 0 -2.680012 4.529056 -1.089420 45 1 0 5.080912 -0.791538 2.323993 46 1 0 3.135415 -0.243962 -1.469675 47 1 0 7.219391 -0.110173 1.337830 48 1 0 5.294572 0.443828 -2.474757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.753078 4.678898 0.000000 4 O 4.611004 4.273457 6.297563 0.000000 5 N 5.075912 3.634011 6.201279 2.932833 0.000000 6 N 2.562361 5.336734 8.722129 3.130650 4.811928 7 N 5.930658 4.755769 6.548545 2.772489 1.351441 8 N 7.156473 5.002134 6.401262 4.786119 2.189802 9 N 9.352683 12.862708 15.805468 9.564820 11.111339 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392956 3.841117 12 C 3.672587 2.969965 6.386110 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420111 2.919235 14 C 3.916177 4.081847 6.380760 2.822741 5.029233 15 C 1.749954 4.146142 7.839991 3.023755 4.306976 16 C 5.229516 1.352117 3.591937 3.738426 3.484741 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260478 9.980077 4.400979 5.660125 19 C 6.536706 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661205 21 C 5.959270 3.843805 6.111069 4.205488 1.342025 22 C 1.711993 6.008947 10.154290 5.140500 5.872917 23 C 7.497793 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641554 11.141220 5.201009 6.619017 25 C 7.072792 5.396005 6.623949 4.017265 2.090255 26 C 4.702403 8.717196 12.437702 6.551358 7.703769 27 C 4.977178 8.087678 11.095671 4.948835 6.754338 28 C 6.077503 9.996699 13.545185 7.479544 8.732958 29 C 6.294682 9.450815 12.318395 6.117842 7.904461 30 C 6.767069 10.331962 13.496378 7.297638 8.827524 31 C 8.191640 11.723473 14.757406 8.524316 10.067806 32 H 2.767166 2.330546 6.076502 3.305045 4.107693 33 H 3.270983 3.895894 7.443249 2.596929 2.072904 34 H 3.416331 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944194 6.934357 2.537871 5.198580 36 H 4.784388 3.888618 5.443972 3.110526 5.176051 37 H 3.821415 4.585678 7.064957 3.851813 5.940625 38 H 5.208246 4.606877 6.390209 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938240 2.570356 2.609896 5.841447 5.229047 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866808 3.475225 6.139356 4.881651 2.131617 43 H 2.446111 6.819363 11.113546 6.186073 6.699460 44 H 8.005951 6.396881 7.120187 4.610761 3.131548 45 H 4.433124 8.677456 12.667097 7.032787 7.909978 46 H 4.909745 7.483965 10.182882 4.049922 6.147668 47 H 6.775522 10.845048 14.532571 8.508640 9.613505 48 H 7.118557 9.938793 12.446140 6.288778 8.243805 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613554 10.717770 12.704507 0.000000 10 C 3.235824 2.974533 4.501508 10.399029 0.000000 11 C 2.497226 4.452112 5.944579 10.053883 1.562112 12 C 3.588017 2.428959 3.609080 10.453645 1.547259 13 C 4.676164 3.424829 4.416696 11.841530 1.535095 14 C 3.026054 5.383572 7.029997 10.099492 2.553919 15 C 1.299030 4.887173 6.495396 8.873538 2.558842 16 C 5.525231 4.317763 4.702991 12.939796 2.577683 17 C 5.504726 3.703609 4.731824 12.236993 2.548759 18 C 1.377612 5.989430 7.754273 6.865814 4.444631 19 C 6.855702 5.240300 5.255675 14.236510 3.867899 20 C 6.839806 4.733164 5.278844 13.590103 3.844844 21 C 6.058158 2.198941 1.324473 12.296526 3.606685 22 C 2.315172 6.471041 7.940655 7.774610 4.816446 23 C 7.399808 5.388305 5.502413 14.509304 4.332995 24 C 2.454826 6.710404 8.605276 5.395751 5.557503 25 C 6.398175 1.323693 1.353545 11.752737 4.127465 26 C 3.746104 7.844133 9.620927 4.833157 6.830057 27 C 2.830774 6.578295 8.656217 4.833733 5.641956 28 C 4.880664 8.714332 10.557664 3.511188 7.934401 29 C 4.216428 7.589488 9.682796 3.511437 6.933392 30 C 5.073957 8.604861 10.590811 2.591975 7.984594 31 C 6.468515 9.740808 11.732071 1.163403 9.303495 32 H 3.329300 4.966680 6.102424 10.940451 2.143384 33 H 2.968747 2.734494 4.159891 9.481144 2.160950 34 H 4.073047 3.303543 3.919835 11.137684 2.194401 35 H 2.799422 5.293306 7.178512 9.319605 2.833969 36 H 4.064468 5.510484 6.986905 11.066649 2.768336 37 H 3.257079 6.387256 7.988585 10.134641 3.502392 38 H 3.793041 1.917695 4.052202 9.744836 1.934180 39 H 5.279630 3.545861 4.959917 11.538299 2.710562 40 H 7.586501 6.078250 5.814404 15.074207 4.730544 41 H 7.581762 5.306431 5.862087 14.000428 4.714285 42 H 6.411714 3.228129 2.153186 12.902578 4.016868 43 H 3.359291 7.332818 8.684260 7.746475 5.836373 44 H 7.099477 2.103222 2.150451 11.912653 4.961054 45 H 4.111195 8.215011 9.827303 5.633538 7.107937 46 H 2.449448 5.890264 8.050059 5.652385 4.881759 47 H 5.847228 9.636983 11.397988 3.494361 8.904546 48 H 4.844671 7.767314 9.924269 3.495016 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491029 17 C 3.574690 3.638352 1.397083 3.634875 4.922793 18 C 3.676229 4.457020 5.914970 4.280824 2.221021 19 C 4.438903 4.407592 2.451919 4.834902 5.829559 20 C 4.749089 4.804724 2.442775 4.687730 6.175823 21 C 4.909981 2.534010 3.634313 6.129022 5.439162 22 C 3.914231 4.585998 6.197332 4.757835 2.438782 23 C 5.074091 5.089160 2.798008 5.178678 6.532381 24 C 4.942847 5.583416 7.054604 5.333729 3.585148 25 C 5.644442 3.478974 4.239384 6.575097 6.147342 26 C 6.174339 6.689021 8.337951 6.625994 4.732208 27 C 5.223898 5.877186 7.086935 5.359096 4.123814 28 C 7.366371 7.826551 9.445908 7.698078 5.979929 29 C 6.586787 7.142411 8.357139 6.633825 5.509511 30 C 7.548996 8.030363 9.460032 7.706637 6.310261 31 C 8.923409 9.354775 10.760561 9.011834 7.720640 32 H 1.094147 2.815002 2.634657 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133590 35 H 2.167495 4.190907 3.542921 1.090969 2.748221 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718956 38 H 3.222931 2.410461 2.733029 3.787253 3.751530 39 H 3.766807 3.870739 2.131098 3.653953 4.951714 40 H 5.147910 5.092851 3.427756 5.608216 6.468626 41 H 5.633716 5.711318 3.427793 5.397116 7.034026 42 H 5.103220 2.873557 3.943594 6.408213 5.626195 43 H 4.947976 5.465543 7.199427 5.796793 3.498554 44 H 6.490815 4.462021 5.036971 7.289510 6.982585 45 H 6.362579 6.835350 8.594936 6.947791 4.863973 46 H 4.570996 5.313876 6.256692 4.578292 3.716736 47 H 8.305867 8.711018 10.422567 8.681273 6.876334 48 H 7.049162 7.596731 8.616374 6.950447 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826227 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782008 4.309080 6.827808 4.543886 4.997721 22 C 6.662688 7.301186 1.373790 8.015564 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809829 1.470284 9.276092 9.178009 25 C 4.912317 4.342185 7.250779 5.585277 5.076639 26 C 9.127117 9.158261 2.511240 10.494072 10.524945 27 C 8.141650 7.607440 2.482774 9.440369 8.975635 28 C 10.326697 10.156570 3.780616 11.685568 11.535629 29 C 9.463129 8.776812 3.762801 10.745049 10.134830 30 C 10.483383 9.991458 4.273867 11.805613 11.364477 31 C 11.830076 11.210597 5.702420 13.137780 12.573768 32 H 2.737822 3.858826 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632073 5.471892 5.749144 34 H 2.893271 4.122076 4.798591 4.169404 5.116594 35 H 4.550978 3.846252 4.098332 5.569152 4.994350 36 H 3.348031 3.009737 5.347768 4.130028 3.849008 37 H 4.528142 4.636827 4.296958 5.490136 5.579953 38 H 4.022975 2.899904 4.938862 5.077744 4.220620 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657364 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715220 4.803165 7.102712 4.405630 5.371478 43 H 7.581475 8.341006 2.220580 8.923399 9.593666 44 H 5.798617 4.892382 7.953325 6.368246 5.533443 45 H 9.240215 9.540841 2.745885 10.611512 10.883344 46 H 7.392125 6.661551 2.670899 8.643575 8.015149 47 H 11.250898 11.180224 4.655769 12.619494 12.558925 48 H 9.811379 8.868649 4.630109 11.037412 10.191848 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078042 8.854815 0.000000 24 C 7.823643 2.538609 9.812086 0.000000 25 C 2.091004 7.662913 5.632887 7.947047 0.000000 26 C 8.830122 3.025597 11.106157 1.403782 9.024637 27 C 8.033564 3.778126 9.784104 1.403217 7.808574 28 C 9.876317 4.409582 12.213758 2.425957 9.857723 29 C 9.168181 4.960033 11.019552 2.426841 8.752790 30 C 10.034875 5.219180 12.180248 2.803776 9.738289 31 C 11.263794 6.624104 13.452005 4.232348 10.818175 32 H 4.950263 4.211276 4.844385 5.688426 6.038170 33 H 3.198202 3.824873 6.132032 4.664028 3.871289 34 H 2.646796 4.614968 5.108079 6.065523 4.137735 35 H 6.410639 4.871329 5.727616 4.901472 6.527762 36 H 6.153622 5.781523 4.316178 6.398546 6.582319 37 H 7.009712 4.634089 5.932927 5.355591 7.593208 38 H 3.677138 5.671142 5.124485 5.635217 3.138936 39 H 4.687763 7.285965 3.372922 7.434885 4.276761 40 H 5.058224 8.515234 2.162735 9.990029 6.336400 41 H 5.779345 9.439991 2.145526 9.850672 5.539501 42 H 1.081145 6.945180 5.175802 8.213280 3.150622 43 H 7.614991 1.080595 9.826211 2.948837 8.471453 44 H 3.136753 8.480559 6.223367 8.508597 1.081491 45 H 8.948343 2.727845 11.342782 2.165836 9.368895 46 H 7.467774 4.044524 8.888537 2.147345 7.142380 47 H 10.706182 5.068221 13.198772 3.408811 10.746361 48 H 9.523124 5.902197 11.179697 3.409988 8.887995 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141274 8.078496 7.520846 8.394518 33 H 5.708931 5.020596 6.821976 6.255249 7.063191 34 H 7.066303 6.558278 8.293749 7.864131 8.652215 35 H 6.255137 4.669630 7.192821 5.859461 7.028244 36 H 7.706662 6.350821 8.763913 7.593292 8.719437 37 H 6.541354 5.516127 7.632974 6.770997 7.737932 38 H 6.935048 5.329291 7.797771 6.404607 7.571085 39 H 8.812802 7.054075 9.703374 8.131117 9.404816 40 H 11.149481 10.262001 12.389710 11.594125 12.599193 41 H 11.223877 9.516785 12.161591 10.598418 11.881919 42 H 9.152484 8.580863 10.278469 9.771187 10.565882 43 H 2.917169 4.325205 4.254203 5.325418 5.300665 44 H 9.583609 8.222362 10.304577 9.046109 10.061695 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.382995 3.251864 0.000000 34 H 10.015408 2.606349 1.778875 0.000000 35 H 8.269183 3.059450 4.266361 4.749417 0.000000 36 H 9.998145 2.496823 4.716716 4.527011 1.776029 37 H 9.045556 2.473856 4.854833 4.877627 1.774130 38 H 8.740980 4.034335 2.601022 3.460932 3.492715 39 H 10.555312 4.319348 4.530198 4.581149 3.546229 40 H 13.958042 4.494156 6.149628 4.650796 6.438168 41 H 13.028363 5.806309 6.602088 6.116052 5.556425 42 H 11.840620 4.914935 3.580308 2.546705 6.846369 43 H 6.634977 5.143114 4.667218 5.397815 5.926898 44 H 11.045038 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844874 5.867881 7.052056 6.736304 46 H 4.596554 5.573832 4.583421 6.086196 3.783278 47 H 2.676188 8.956405 7.685677 9.113544 8.221638 48 H 2.676179 8.048935 6.776271 8.410566 6.060076 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822131 0.000000 39 H 3.171466 4.712194 2.412100 0.000000 40 H 4.931207 6.132747 6.056465 4.951067 0.000000 41 H 4.521623 6.288711 4.768499 2.498557 4.300578 42 H 6.420171 7.187035 4.508444 5.357771 4.701715 43 H 6.815415 5.592395 6.667599 8.347270 9.354882 44 H 7.266358 8.338941 3.662966 4.661075 7.154622 45 H 8.031772 6.782152 7.433352 9.307403 11.178198 46 H 5.501032 4.869581 4.466209 6.052926 9.516952 47 H 9.758049 8.562450 8.810666 10.753762 13.285699 48 H 7.826469 7.161972 6.521039 8.117794 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610404 0.000000 44 H 5.807103 4.167826 9.291368 0.000000 45 H 11.654815 9.148552 2.249663 10.009598 0.000000 46 H 8.508366 8.075577 4.798839 7.532960 4.298456 47 H 13.207274 11.061274 4.700575 11.198757 2.451503 48 H 10.550638 10.212759 6.348172 9.066545 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009307232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1477 486. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000512 -0.000003155 -0.000002228 2 9 0.000000336 -0.000002318 -0.000000716 3 9 -0.000000150 0.000001423 -0.000000205 4 8 -0.000000204 0.000001497 0.000000559 5 7 0.000000106 -0.000001020 0.000002863 6 7 0.000000108 -0.000000282 -0.000001397 7 7 -0.000000156 0.000000436 0.000003654 8 7 0.000000035 -0.000001039 0.000005208 9 7 -0.000000352 0.000002419 0.000000015 10 6 0.000000033 -0.000000001 0.000000145 11 6 0.000000085 -0.000000282 -0.000001694 12 6 0.000000121 -0.000001423 0.000001296 13 6 0.000000007 0.000000465 -0.000000054 14 6 -0.000000026 0.000001076 -0.000002852 15 6 0.000000108 -0.000001084 -0.000001549 16 6 0.000000064 -0.000000819 -0.000000329 17 6 -0.000000293 0.000001992 0.000000268 18 6 0.000000272 -0.000001181 -0.000001320 19 6 -0.000000013 -0.000000475 -0.000000570 20 6 -0.000000347 0.000002325 0.000000306 21 6 -0.000000058 -0.000001817 0.000003894 22 6 0.000000409 -0.000002823 -0.000001871 23 6 -0.000000054 0.000001125 -0.000000156 24 6 0.000000136 -0.000000468 -0.000001088 25 6 -0.000000280 0.000000099 0.000005222 26 6 0.000000214 -0.000001342 -0.000001331 27 6 -0.000000186 0.000001211 -0.000000737 28 6 -0.000000009 -0.000000686 -0.000000795 29 6 -0.000000328 0.000001964 -0.000000548 30 6 -0.000000124 0.000001039 -0.000000495 31 6 0.000000071 0.000001907 -0.000000422 32 1 0.000000242 -0.000001374 -0.000002125 33 1 0.000000110 -0.000001476 0.000001430 34 1 0.000000248 -0.000002510 0.000000917 35 1 -0.000000156 0.000002074 -0.000002444 36 1 -0.000000088 0.000001570 -0.000002916 37 1 0.000000070 0.000000723 -0.000004109 38 1 -0.000000241 0.000001585 0.000001794 39 1 -0.000000377 0.000002937 0.000000650 40 1 0.000000222 -0.000001449 -0.000000812 41 1 -0.000000435 0.000003573 0.000000545 42 1 0.000000208 -0.000003053 0.000003522 43 1 0.000000495 -0.000003805 -0.000002051 44 1 -0.000000372 0.000001175 0.000006085 45 1 0.000000411 -0.000002621 -0.000001632 46 1 -0.000000208 0.000001925 -0.000000665 47 1 0.000000213 -0.000001320 -0.000001085 48 1 -0.000000378 0.000003282 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000041 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 48 DE= -8.64D-12 DEPred=-3.20D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00220 0.00313 0.00361 0.00481 Eigenvalues --- 0.00518 0.00985 0.01195 0.01371 0.01496 Eigenvalues --- 0.01787 0.01824 0.01916 0.02045 0.02063 Eigenvalues --- 0.02127 0.02136 0.02153 0.02165 0.02173 Eigenvalues --- 0.02180 0.02186 0.02201 0.02215 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02281 0.02444 Eigenvalues --- 0.02487 0.02505 0.02792 0.02971 0.03853 Eigenvalues --- 0.04760 0.04911 0.05119 0.05559 0.05595 Eigenvalues --- 0.05624 0.05691 0.05854 0.06184 0.06489 Eigenvalues --- 0.06881 0.08028 0.08884 0.09334 0.12322 Eigenvalues --- 0.14168 0.14770 0.15237 0.15954 0.15997 Eigenvalues --- 0.16002 0.16003 0.16009 0.16014 0.16034 Eigenvalues --- 0.16052 0.16100 0.16379 0.16834 0.17216 Eigenvalues --- 0.17823 0.18639 0.19797 0.21157 0.22050 Eigenvalues --- 0.22602 0.22704 0.23073 0.23587 0.24049 Eigenvalues --- 0.24197 0.24248 0.24640 0.24941 0.25021 Eigenvalues --- 0.25054 0.25666 0.25881 0.26458 0.26924 Eigenvalues --- 0.27589 0.28367 0.29381 0.30482 0.31696 Eigenvalues --- 0.32443 0.33289 0.33820 0.34447 0.34485 Eigenvalues --- 0.34530 0.34577 0.34814 0.34854 0.35185 Eigenvalues --- 0.35401 0.35440 0.35446 0.35481 0.35506 Eigenvalues --- 0.35547 0.35622 0.35933 0.36025 0.36515 Eigenvalues --- 0.38046 0.41177 0.41465 0.42220 0.42478 Eigenvalues --- 0.43012 0.43667 0.44418 0.45695 0.46090 Eigenvalues --- 0.46389 0.46898 0.47294 0.47567 0.47676 Eigenvalues --- 0.47912 0.48395 0.49906 0.50580 0.51901 Eigenvalues --- 0.52998 0.54576 0.55996 0.56726 0.61302 Eigenvalues --- 0.64419 0.67076 1.27085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.05539766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.85600723D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 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0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.13961 -0.00000 0.00000 -0.00001 -0.00001 -3.13962 D105 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00001 0.00001 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.183472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714536 2.562687 2 9 0 -3.569183 -1.142764 1.731908 3 9 0 -7.010351 -1.112165 -1.438188 4 8 0 -0.873561 0.290267 -1.258489 5 7 0 -2.130704 2.040707 0.730748 6 7 0 1.550274 -1.017729 0.229854 7 7 0 -1.823369 2.743137 -0.382144 8 7 0 -3.484766 3.761558 0.751164 9 7 0 8.660957 0.929690 -1.670665 10 6 0 -1.561302 -0.209819 -0.138807 11 6 0 -0.886716 -1.562271 0.256163 12 6 0 -1.438138 0.801585 1.025625 13 6 0 -3.038212 -0.457603 -0.476237 14 6 0 -0.805314 -2.513700 -0.940750 15 6 0 0.478421 -1.383347 0.866198 16 6 0 -3.968979 -0.907488 0.461858 17 6 0 -3.519369 -0.242478 -1.770088 18 6 0 2.652165 -0.968566 1.055222 19 6 0 -5.304171 -1.134876 0.170782 20 6 0 -4.851010 -0.456598 -2.113586 21 6 0 -3.122129 2.659644 1.390310 22 6 0 2.404214 -1.316057 2.361006 23 6 0 -5.722423 -0.899772 -1.130719 24 6 0 3.948874 -0.565544 0.491435 25 6 0 -2.665688 3.762724 -0.326424 26 6 0 5.113798 -0.522442 1.273546 27 6 0 4.033870 -0.212338 -0.863939 28 6 0 6.325751 -0.139171 0.723661 29 6 0 5.240876 0.172562 -1.425721 30 6 0 6.396815 0.211585 -0.633206 31 6 0 7.644688 0.607357 -1.205041 32 1 0 -1.527033 -2.012013 1.020941 33 1 0 -0.380145 1.026605 1.182492 34 1 0 -1.859315 0.401272 1.947615 35 1 0 -0.152187 -2.100516 -1.710762 36 1 0 -1.796844 -2.677960 -1.370260 37 1 0 -0.403926 -3.479716 -0.623577 38 1 0 -1.072262 1.245529 -1.315181 39 1 0 -2.815631 0.095724 -2.522177 40 1 0 -5.989074 -1.482678 0.934842 41 1 0 -5.210888 -0.286105 -3.121957 42 1 0 -3.535517 2.282940 2.315555 43 1 0 3.087325 -1.361074 3.197079 44 1 0 -2.679995 4.529055 -1.089415 45 1 0 5.080880 -0.791429 2.324025 46 1 0 3.135437 -0.244062 -1.469702 47 1 0 7.219358 -0.110052 1.337871 48 1 0 5.294593 0.443745 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753069 4.678898 0.000000 4 O 4.611015 4.273457 6.297563 0.000000 5 N 5.075919 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336726 8.722132 3.130654 4.811914 7 N 5.930669 4.755766 6.548540 2.772488 1.351441 8 N 7.156479 5.002136 6.401265 4.786122 2.189802 9 N 9.352683 12.862694 15.805478 9.564821 11.111305 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833195 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969963 6.386108 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919236 14 C 3.916173 4.081855 6.380771 2.822737 5.029233 15 C 1.749953 4.146135 7.839990 3.023762 4.306974 16 C 5.229508 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260465 9.980077 4.400985 5.660110 19 C 6.536696 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111172 2.355564 4.136315 4.661205 21 C 5.959273 3.843807 6.111073 4.205490 1.342025 22 C 1.711993 6.008932 10.154284 5.140509 5.872911 23 C 7.497786 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641540 11.141223 5.201012 6.618993 25 C 7.072802 5.396003 6.623946 4.017266 2.090255 26 C 4.702403 8.717170 12.437695 6.551349 7.703711 27 C 4.977178 8.087677 11.095686 4.948854 6.754347 28 C 6.077503 9.996673 13.545181 7.479534 8.732900 29 C 6.294682 9.450812 12.318411 6.117857 7.904462 30 C 6.767070 10.331947 13.496385 7.297639 8.827493 31 C 8.191641 11.723459 14.757414 8.524316 10.067773 32 H 2.767164 2.330546 6.076497 3.305045 4.107696 33 H 3.270996 3.895892 7.443247 2.596930 2.072904 34 H 3.416332 2.313919 6.347230 3.356060 2.059650 35 H 4.384975 4.944202 6.934375 2.537868 5.198579 36 H 4.784384 3.888633 5.443986 3.110517 5.176052 37 H 3.821407 4.585685 7.064965 3.851810 5.940625 38 H 5.208259 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938227 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475230 6.139365 4.881655 2.131617 43 H 2.446111 6.819346 11.113538 6.186084 6.699457 44 H 8.005963 6.396878 7.120182 4.610760 3.131548 45 H 4.433125 8.677420 12.667083 7.032769 7.909896 46 H 4.909746 7.483976 10.182907 4.049961 6.147714 47 H 6.775522 10.845016 14.532562 8.508624 9.613428 48 H 7.118557 9.938797 12.446164 6.288802 8.243827 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961679 2.254287 0.000000 9 N 7.613555 10.717741 12.704460 0.000000 10 C 3.235821 2.974532 4.501510 10.399022 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588002 2.428959 3.609080 10.453617 1.547259 13 C 4.676164 3.424826 4.416701 11.841528 1.535095 14 C 3.026060 5.383569 7.030000 10.099505 2.553918 15 C 1.299030 4.887174 6.495393 8.873539 2.558842 16 C 5.525228 4.317760 4.702995 12.939791 2.577683 17 C 5.504731 3.703607 4.731830 12.237002 2.548759 18 C 1.377612 5.989422 7.754254 6.865815 4.444627 19 C 6.855701 5.240296 5.255678 14.236508 3.867899 20 C 6.839812 4.733160 5.278850 13.590116 3.844845 21 C 6.058142 2.198942 1.324473 12.296481 3.606688 22 C 2.315172 6.471042 7.940645 7.774611 4.816445 23 C 7.399810 5.388300 5.502417 14.509311 4.332995 24 C 2.454827 6.710387 8.605246 5.395751 5.557498 25 C 6.398165 1.323693 1.353545 11.752700 4.127465 26 C 3.746105 7.844081 9.620854 4.833157 6.830039 27 C 2.830774 6.578313 8.656228 4.833733 5.641965 28 C 4.880665 8.714279 10.557589 3.511189 7.934384 29 C 4.216428 7.589497 9.682797 3.511438 6.933397 30 C 5.073957 8.604836 10.590771 2.591975 7.984588 31 C 6.468516 9.740781 11.732027 1.163403 9.303488 32 H 3.329300 4.966681 6.102428 10.940453 2.143384 33 H 2.968727 2.734495 4.159890 9.481109 2.160950 34 H 4.073029 3.303544 3.919835 11.137653 2.194402 35 H 2.799427 5.293303 7.178515 9.319617 2.833970 36 H 4.064472 5.510479 6.986911 11.066661 2.768335 37 H 3.257089 6.387254 7.988588 10.134662 3.502392 38 H 3.793041 1.917694 4.052204 9.744828 1.934180 39 H 5.279638 3.545860 4.959924 11.538312 2.710563 40 H 7.586498 6.078245 5.814406 15.074203 4.730544 41 H 7.581770 5.306428 5.862094 14.000447 4.714285 42 H 6.411696 3.228129 2.153186 12.902528 4.016873 43 H 3.359291 7.332824 8.684253 7.746477 5.836374 44 H 7.099468 2.103222 2.150451 11.912618 4.961053 45 H 4.111197 8.214935 9.827201 5.633538 7.107911 46 H 2.449447 5.890322 8.050113 5.652385 4.881784 47 H 5.847229 9.636910 11.397888 3.494361 8.904523 48 H 4.844671 7.767347 9.924298 3.495017 7.272357 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906176 3.070691 0.000000 15 C 1.505907 2.910763 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815233 4.491025 17 C 3.574690 3.638352 1.397083 3.634879 4.922795 18 C 3.676230 4.457005 5.914968 4.280830 2.221021 19 C 4.438904 4.407590 2.451919 4.834913 5.829556 20 C 4.749090 4.804724 2.442775 4.687737 6.175825 21 C 4.909983 2.534010 3.634319 6.129027 5.439158 22 C 3.914231 4.585991 6.197330 4.757836 2.438782 23 C 5.074092 5.089159 2.798008 5.178688 6.532380 24 C 4.942848 5.583394 7.054602 5.333738 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174340 6.688974 8.337938 6.626016 4.732209 27 C 5.223898 5.877190 7.086946 5.359091 4.123814 28 C 7.366373 7.826505 9.445896 7.698099 5.979929 29 C 6.586788 7.142408 8.357148 6.633823 5.509512 30 C 7.548998 8.030336 9.460031 7.706648 6.310262 31 C 8.923411 9.354748 10.760559 9.011846 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236819 3.133583 35 H 2.167495 4.190904 3.542930 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718958 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766807 3.870740 2.131098 3.653954 4.951718 40 H 5.147911 5.092850 3.427756 5.608228 6.468622 41 H 5.633717 5.711318 3.427793 5.397123 7.034029 42 H 5.103224 2.873558 3.943602 6.408221 5.626189 43 H 4.947976 5.465539 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362582 6.835285 8.594915 6.947823 4.863975 46 H 4.570995 5.313908 6.256717 4.578270 3.716736 47 H 8.305869 8.710959 10.422548 8.681301 6.876335 48 H 7.049163 7.596743 8.616392 6.950436 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647960 6.826230 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759383 1.391800 8.160950 2.425645 0.000000 21 C 3.782012 4.309087 6.827787 4.543890 4.997727 22 C 6.662679 7.301188 1.373790 8.015555 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809834 1.470284 9.276087 9.178015 25 C 4.912315 4.342186 7.250767 5.585274 5.076638 26 C 9.127099 9.158256 2.511240 10.494058 10.524942 27 C 8.141656 7.607459 2.482774 9.440378 8.975654 28 C 10.326681 10.156567 3.780617 11.685555 11.535629 29 C 9.463134 8.776830 3.762802 10.745057 10.134850 30 C 10.483377 9.991465 4.273868 11.805610 11.364487 31 C 11.830071 11.210605 5.702421 13.137778 12.573779 32 H 2.737819 3.858821 4.307628 3.969750 4.826324 33 H 4.140019 4.492553 3.632053 5.471891 5.749144 34 H 2.893270 4.122076 4.798571 4.169402 5.116593 35 H 4.550989 3.846263 4.098338 5.569166 4.994365 36 H 3.348044 3.009739 5.347773 4.130044 3.849015 37 H 4.528148 4.636829 4.296969 5.490144 5.579958 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620219 3.867717 2.148203 40 H 2.152983 3.867064 8.657356 1.083441 3.411882 41 H 3.843460 2.165800 8.929849 3.401653 1.084155 42 H 3.715228 4.803174 7.102686 4.405639 5.371488 43 H 7.581464 8.341008 2.220580 8.923388 9.593665 44 H 5.798615 4.892381 7.953316 6.368242 5.533441 45 H 9.240189 9.540828 2.745886 10.611489 10.883333 46 H 7.392144 6.661582 2.670899 8.643594 8.015179 47 H 11.250875 11.180215 4.655769 12.619475 12.558919 48 H 9.811392 8.868675 4.630109 11.037427 10.191876 21 22 23 24 25 21 C 0.000000 22 C 6.876694 0.000000 23 C 5.078047 8.854810 0.000000 24 C 7.823612 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947026 0.000000 26 C 8.830051 3.025596 11.106149 1.403782 9.024575 27 C 8.033570 3.778126 9.784118 1.403217 7.808592 28 C 9.876246 4.409582 12.213752 2.425957 9.857659 29 C 9.168177 4.960034 11.019567 2.426842 8.752798 30 C 10.034835 5.219181 12.180253 2.803777 9.738258 31 C 11.263751 6.624105 13.452011 4.232348 10.818140 32 H 4.950268 4.211275 4.844380 5.688427 6.038172 33 H 3.198200 3.824868 6.132031 4.664001 3.871289 34 H 2.646797 4.614954 5.108077 6.065497 4.137734 35 H 6.410642 4.871330 5.727631 4.901481 6.527761 36 H 6.153629 5.781524 4.316191 6.398553 6.582317 37 H 7.009716 4.634092 5.932934 5.355606 7.593208 38 H 3.677140 5.671151 5.124484 5.635215 3.138936 39 H 4.687770 7.285971 3.372922 7.434895 4.276763 40 H 5.058227 8.515221 2.162735 9.990022 6.336397 41 H 5.779352 9.439993 2.145526 9.850682 5.539501 42 H 1.081145 6.945160 5.175811 8.213244 3.150622 43 H 7.614980 1.080595 9.826204 2.948837 8.471454 44 H 3.136752 8.480561 6.223362 8.508579 1.081491 45 H 8.948245 2.727845 11.342766 2.165836 9.368805 46 H 7.467818 4.044525 8.888562 2.147345 7.142441 47 H 10.706088 5.068220 13.198760 3.408811 10.746274 48 H 9.523145 5.902198 11.179720 3.409988 8.888031 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141273 8.078498 7.520846 8.394520 33 H 5.708875 5.020596 6.821921 6.255242 7.063158 34 H 7.066253 6.558276 8.293700 7.864123 8.652185 35 H 6.255159 4.669624 7.192842 5.859459 7.028255 36 H 7.706682 6.350817 8.763932 7.593290 8.719448 37 H 6.541393 5.516119 7.633011 6.770995 7.737951 38 H 6.935025 5.329313 7.797748 6.404623 7.571079 39 H 8.812802 7.054099 9.703376 8.131140 9.404828 40 H 11.149463 10.262006 12.389694 11.594130 12.599188 41 H 11.223879 9.516808 12.161596 10.598442 11.881934 42 H 9.152410 8.580863 10.278393 9.771179 10.565838 43 H 2.917169 4.325206 4.254204 5.325420 5.300666 44 H 9.583549 8.222385 10.304515 9.046122 10.061667 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382961 3.251869 0.000000 34 H 10.015378 2.606354 1.778875 0.000000 35 H 8.269195 3.059450 4.266353 4.749416 0.000000 36 H 9.998156 2.496823 4.716713 4.527016 1.776029 37 H 9.045577 2.473855 4.854830 4.877628 1.774130 38 H 8.740973 4.034335 2.601024 3.460933 3.492713 39 H 10.555325 4.319343 4.530199 4.581150 3.546237 40 H 13.958037 4.494154 6.149627 4.650794 6.438182 41 H 13.028380 5.806303 6.602088 6.116052 5.556440 42 H 11.840573 4.914943 3.580305 2.546705 6.846375 43 H 6.634978 5.143112 4.667218 5.397803 5.926897 44 H 11.045006 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844879 5.867805 7.051988 6.736334 46 H 4.596554 5.573830 4.583453 6.086219 3.783253 47 H 2.676188 8.956408 7.685608 9.113482 8.221665 48 H 2.676179 8.048934 6.776280 8.410572 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990215 4.822129 0.000000 39 H 3.171460 4.712194 2.412100 0.000000 40 H 4.931226 6.132756 6.056464 4.951067 0.000000 41 H 4.521627 6.288715 4.768498 2.498557 4.300578 42 H 6.420184 7.187042 4.508447 5.357780 4.701722 43 H 6.815415 5.592395 6.667611 8.347277 9.354866 44 H 7.266353 8.338939 3.662965 4.661076 7.154617 45 H 8.031801 6.782208 7.433315 9.307395 11.178172 46 H 5.501013 4.869546 4.466261 6.052963 9.516968 47 H 9.758075 8.562498 8.810632 10.753758 13.285676 48 H 7.826459 7.161955 6.521070 8.117826 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485519 7.610385 0.000000 44 H 5.807100 4.167826 9.291374 0.000000 45 H 11.654809 9.148449 2.249662 10.009510 0.000000 46 H 8.508399 8.075614 4.798841 7.533027 4.298456 47 H 13.207274 11.061176 4.700575 11.198670 2.451502 48 H 10.550671 10.212773 6.348174 9.066588 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012207925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000003021 -0.000001908 2 9 0.000000280 -0.000002331 -0.000000776 3 9 -0.000000264 0.000001405 -0.000000256 4 8 -0.000000221 0.000001570 0.000000696 5 7 -0.000000156 -0.000000872 0.000003135 6 7 0.000000005 -0.000000140 -0.000001264 7 7 -0.000000333 0.000000070 0.000003984 8 7 -0.000000216 -0.000001173 0.000005319 9 7 -0.000000366 0.000002400 0.000000012 10 6 -0.000000162 0.000000106 0.000000099 11 6 0.000000129 -0.000000470 -0.000001689 12 6 0.000000083 -0.000001202 0.000001302 13 6 -0.000000193 0.000000333 0.000000051 14 6 -0.000000049 0.000001150 -0.000002837 15 6 0.000000381 -0.000001123 -0.000001858 16 6 0.000000281 -0.000000658 -0.000000725 17 6 -0.000000068 0.000001977 0.000000599 18 6 0.000000108 -0.000001144 -0.000001691 19 6 0.000000132 -0.000000493 -0.000000421 20 6 -0.000000209 0.000002389 0.000000165 21 6 0.000000434 -0.000002242 0.000003715 22 6 0.000000448 -0.000002903 -0.000001847 23 6 -0.000000174 0.000001034 -0.000000003 24 6 0.000000019 -0.000000418 -0.000001310 25 6 -0.000000084 0.000000588 0.000004914 26 6 0.000000158 -0.000001372 -0.000001246 27 6 -0.000000088 0.000001198 -0.000000619 28 6 0.000000239 -0.000000575 -0.000001128 29 6 -0.000000258 0.000001980 -0.000000385 30 6 -0.000000252 0.000001000 -0.000000521 31 6 -0.000000036 0.000001867 -0.000000336 32 1 0.000000266 -0.000001354 -0.000002136 33 1 0.000000118 -0.000001523 0.000001433 34 1 0.000000318 -0.000002482 0.000000814 35 1 -0.000000167 0.000002055 -0.000002433 36 1 -0.000000068 0.000001573 -0.000002917 37 1 0.000000080 0.000000701 -0.000004105 38 1 -0.000000222 0.000001450 0.000001793 39 1 -0.000000415 0.000002943 0.000000636 40 1 0.000000195 -0.000001455 -0.000000834 41 1 -0.000000475 0.000003568 0.000000502 42 1 0.000000251 -0.000002991 0.000003357 43 1 0.000000611 -0.000003823 -0.000001966 44 1 -0.000000390 0.000001247 0.000006050 45 1 0.000000314 -0.000002717 -0.000001567 46 1 -0.000000187 0.000001961 -0.000000627 47 1 0.000000230 -0.000001357 -0.000001095 48 1 -0.000000370 0.000003274 -0.000000076 ------------------------------------------------------------------- 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 0.000000431 RMS 0.000000073 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 49 DE= -3.59D-11 DEPred=-8.18D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00198 0.00322 0.00356 0.00487 Eigenvalues --- 0.00563 0.00975 0.01162 0.01378 0.01497 Eigenvalues --- 0.01789 0.01805 0.01934 0.02043 0.02063 Eigenvalues --- 0.02127 0.02139 0.02152 0.02161 0.02173 Eigenvalues --- 0.02178 0.02187 0.02202 0.02213 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02280 0.02445 Eigenvalues --- 0.02503 0.02541 0.02970 0.03179 0.03863 Eigenvalues --- 0.04742 0.04907 0.05082 0.05545 0.05600 Eigenvalues --- 0.05632 0.05691 0.05817 0.06209 0.06521 Eigenvalues --- 0.06855 0.07857 0.08883 0.09327 0.12365 Eigenvalues --- 0.14122 0.14889 0.15233 0.15951 0.15997 Eigenvalues --- 0.16002 0.16003 0.16009 0.16016 0.16035 Eigenvalues --- 0.16068 0.16099 0.16472 0.16669 0.17206 Eigenvalues --- 0.17912 0.18568 0.19637 0.21229 0.22076 Eigenvalues --- 0.22616 0.22745 0.22990 0.23635 0.24054 Eigenvalues --- 0.24146 0.24245 0.24668 0.24936 0.25015 Eigenvalues --- 0.25063 0.25617 0.25871 0.26439 0.26781 Eigenvalues --- 0.27562 0.28338 0.29378 0.30538 0.31679 Eigenvalues --- 0.32386 0.33088 0.33956 0.34451 0.34488 Eigenvalues --- 0.34527 0.34573 0.34668 0.34869 0.35204 Eigenvalues --- 0.35402 0.35433 0.35470 0.35498 0.35502 Eigenvalues --- 0.35555 0.35631 0.35877 0.36033 0.36467 Eigenvalues --- 0.38115 0.41149 0.41428 0.42157 0.42525 Eigenvalues --- 0.42922 0.43593 0.44340 0.45850 0.46355 Eigenvalues --- 0.46662 0.46919 0.47336 0.47583 0.47795 Eigenvalues --- 0.48424 0.48706 0.49992 0.50448 0.51969 Eigenvalues --- 0.53084 0.54954 0.56005 0.56877 0.61022 Eigenvalues --- 0.64463 0.67340 1.26929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.30453732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11726 0.88274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07770 0.00000 -0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 -0.00000 0.00000 0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 -0.00000 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0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 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=-2.734916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714535 2.562696 2 9 0 -3.569184 -1.142754 1.731913 3 9 0 -7.010350 -1.112171 -1.438186 4 8 0 -0.873559 0.290256 -1.258491 5 7 0 -2.130700 2.040710 0.730735 6 7 0 1.550273 -1.017728 0.229861 7 7 0 -1.823363 2.743133 -0.382162 8 7 0 -3.484758 3.761564 0.751138 9 7 0 8.660947 0.929711 -1.670665 10 6 0 -1.561301 -0.209822 -0.138806 11 6 0 -0.886717 -1.562272 0.256173 12 6 0 -1.438136 0.801589 1.025620 13 6 0 -3.038211 -0.457606 -0.476236 14 6 0 -0.805316 -2.513709 -0.940734 15 6 0 0.478421 -1.383346 0.866206 16 6 0 -3.968980 -0.907485 0.461861 17 6 0 -3.519367 -0.242489 -1.770088 18 6 0 2.652165 -0.968568 1.055228 19 6 0 -5.304172 -1.134873 0.170786 20 6 0 -4.851008 -0.456609 -2.113586 21 6 0 -3.122125 2.659654 1.390292 22 6 0 2.404216 -1.316059 2.361011 23 6 0 -5.722422 -0.899777 -1.130717 24 6 0 3.948872 -0.565544 0.491439 25 6 0 -2.665679 3.762722 -0.326449 26 6 0 5.113809 -0.522498 1.273534 27 6 0 4.033853 -0.212280 -0.863921 28 6 0 6.325760 -0.139222 0.723647 29 6 0 5.240858 0.172626 -1.425704 30 6 0 6.396809 0.211596 -0.633204 31 6 0 7.644680 0.607373 -1.205041 32 1 0 -1.527035 -2.012009 1.020953 33 1 0 -0.380144 1.026608 1.182487 34 1 0 -1.859316 0.401282 1.947611 35 1 0 -0.152189 -2.100530 -1.710749 36 1 0 -1.796846 -2.677971 -1.370244 37 1 0 -0.403930 -3.479724 -0.623556 38 1 0 -1.072257 1.245518 -1.315188 39 1 0 -2.815628 0.095708 -2.522178 40 1 0 -5.989075 -1.482670 0.934847 41 1 0 -5.210885 -0.286122 -3.121958 42 1 0 -3.535515 2.282956 2.315539 43 1 0 3.087327 -1.361074 3.197084 44 1 0 -2.679983 4.529048 -1.089445 45 1 0 5.080903 -0.791537 2.323999 46 1 0 3.135410 -0.243961 -1.469672 47 1 0 7.219377 -0.110146 1.337845 48 1 0 5.294563 0.443856 -2.474745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611017 4.273457 6.297563 0.000000 5 N 5.075927 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336725 8.722131 3.130651 4.811910 7 N 5.930676 4.755767 6.548541 2.772487 1.351441 8 N 7.156487 5.002138 6.401268 4.786121 2.189802 9 N 9.352683 12.862689 15.805470 9.564810 11.111287 10 C 3.861520 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672601 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420112 2.919236 14 C 3.916170 4.081854 6.380769 2.822737 5.029233 15 C 1.749953 4.146136 7.839990 3.023761 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484741 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260466 9.980077 4.400984 5.660110 19 C 6.536699 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661206 21 C 5.959283 3.843809 6.111075 4.205490 1.342025 22 C 1.711993 6.008936 10.154286 5.140511 5.872917 23 C 7.497788 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641539 11.141221 5.201009 6.618989 25 C 7.072809 5.396005 6.623949 4.017265 2.090255 26 C 4.702404 8.717178 12.437700 6.551358 7.703738 27 C 4.977178 8.087665 11.095675 4.948830 6.754303 28 C 6.077504 9.996680 13.545183 7.479540 8.732919 29 C 6.294681 9.450800 12.318399 6.117834 7.904418 30 C 6.767070 10.331944 13.496380 7.297631 8.827480 31 C 8.191641 11.723454 14.757408 8.524307 10.067757 32 H 2.767164 2.330546 6.076498 3.305045 4.107696 33 H 3.271003 3.895892 7.443248 2.596930 2.072904 34 H 3.416341 2.313919 6.347229 3.356060 2.059650 35 H 4.384972 4.944201 6.934372 2.537868 5.198579 36 H 4.784382 3.888631 5.443984 3.110518 5.176052 37 H 3.821402 4.585684 7.064964 3.851810 5.940625 38 H 5.208262 4.606877 6.390209 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325164 3.851442 40 H 6.938230 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453892 42 H 5.866817 3.475232 6.139366 4.881655 2.131617 43 H 2.446111 6.819350 11.113540 6.186086 6.699464 44 H 8.005970 6.396880 7.120186 4.610759 3.131548 45 H 4.433126 8.677438 12.667093 7.032790 7.909952 46 H 4.909744 7.483954 10.182889 4.049916 6.147636 47 H 6.775523 10.845027 14.532568 8.508636 9.613465 48 H 7.118557 9.938778 12.446146 6.288767 8.243759 6 7 8 9 10 6 N 0.000000 7 N 5.089210 0.000000 8 N 6.961674 2.254286 0.000000 9 N 7.613554 10.717719 12.704436 0.000000 10 C 3.235818 2.974532 4.501510 10.399014 0.000000 11 C 2.497227 4.452111 5.944581 10.053884 1.562112 12 C 3.587999 2.428959 3.609080 10.453605 1.547259 13 C 4.676162 3.424827 4.416702 11.841521 1.535096 14 C 3.026062 5.383568 7.030000 10.099509 2.553918 15 C 1.299030 4.887173 6.495393 8.873539 2.558842 16 C 5.525226 4.317761 4.702997 12.939784 2.577683 17 C 5.504729 3.703607 4.731831 12.236993 2.548759 18 C 1.377612 5.989420 7.754254 6.865815 4.444627 19 C 6.855700 5.240297 5.255680 14.236502 3.867899 20 C 6.839810 4.733161 5.278851 13.590107 3.844845 21 C 6.058138 2.198942 1.324473 12.296461 3.606688 22 C 2.315172 6.471047 7.940653 7.774611 4.816448 23 C 7.399809 5.388301 5.502420 14.509303 4.332995 24 C 2.454826 6.710381 8.605241 5.395751 5.557496 25 C 6.398159 1.323693 1.353545 11.752674 4.127465 26 C 3.746104 7.844108 9.620886 4.833157 6.830049 27 C 2.830773 6.578262 8.656175 4.833733 5.641946 28 C 4.880664 8.714298 10.557611 3.511189 7.934390 29 C 4.216427 7.589446 9.682742 3.511438 6.933379 30 C 5.073956 8.604820 10.590753 2.591975 7.984582 31 C 6.468515 9.740761 11.732005 1.163403 9.303481 32 H 3.329301 4.966681 6.102429 10.940452 2.143384 33 H 2.968722 2.734495 4.159890 9.481096 2.160950 34 H 4.073027 3.303544 3.919835 11.137643 2.194401 35 H 2.799429 5.293301 7.178514 9.319621 2.833969 36 H 4.064474 5.510478 6.986911 11.066665 2.768335 37 H 3.257092 6.387253 7.988588 10.134670 3.502392 38 H 3.793036 1.917692 4.052203 9.744813 1.934180 39 H 5.279635 3.545859 4.959923 11.538302 2.710562 40 H 7.586497 6.078247 5.814409 15.074197 4.730544 41 H 7.581768 5.306428 5.862095 14.000437 4.714285 42 H 6.411693 3.228129 2.153186 12.902511 4.016873 43 H 3.359291 7.332829 8.684260 7.746477 5.836376 44 H 7.099462 2.103222 2.150451 11.912588 4.961053 45 H 4.111196 8.214992 9.827267 5.633538 7.107931 46 H 2.449447 5.890233 8.050023 5.652386 4.881749 47 H 5.847228 9.636948 11.397933 3.494361 8.904535 48 H 4.844670 7.767267 9.924212 3.495017 7.272330 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491025 17 C 3.574690 3.638352 1.397083 3.634879 4.922795 18 C 3.676229 4.457005 5.914968 4.280829 2.221021 19 C 4.438903 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687736 6.175825 21 C 4.909983 2.534010 3.634319 6.129026 5.439158 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942848 5.583392 7.054600 5.333739 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.688995 8.337945 6.626005 4.732209 27 C 5.223897 5.877156 7.086930 5.359107 4.123813 28 C 7.366372 7.826519 9.445901 7.698091 5.979929 29 C 6.586787 7.142377 8.357132 6.633838 5.509511 30 C 7.548997 8.030327 9.460025 7.706650 6.310261 31 C 8.923410 9.354737 10.760552 9.011850 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107371 33 H 2.795885 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828872 4.236818 3.133584 35 H 2.167495 4.190904 3.542929 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787250 3.751535 39 H 3.766806 3.870740 2.131098 3.653954 4.951718 40 H 5.147911 5.092850 3.427756 5.608226 6.468622 41 H 5.633716 5.711318 3.427793 5.397122 7.034029 42 H 5.103224 2.873558 3.943602 6.408221 5.626190 43 H 4.947976 5.465545 7.199427 5.796790 3.498554 44 H 6.490815 4.462021 5.036971 7.289507 6.982585 45 H 6.362581 6.835329 8.594931 6.947801 4.863974 46 H 4.570995 5.313849 6.256689 4.578302 3.716735 47 H 8.305868 8.710986 10.422559 8.681286 6.876334 48 H 7.049162 7.596694 8.616368 6.950460 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647960 6.826230 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782013 4.309087 6.827788 4.543892 4.997728 22 C 6.662681 7.301190 1.373790 8.015557 8.567319 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925287 7.809831 1.470284 9.276086 9.178013 25 C 4.912317 4.342187 7.250765 5.585277 5.076640 26 C 9.127107 9.158262 2.511240 10.494064 10.524947 27 C 8.141643 7.607443 2.482774 9.440366 8.975640 28 C 10.326685 10.156570 3.780616 11.685559 11.535631 29 C 9.463121 8.776814 3.762801 10.745044 10.134835 30 C 10.483372 9.991459 4.273868 11.805606 11.364481 31 C 11.830065 11.210597 5.702421 13.137773 12.573772 32 H 2.737819 3.858822 4.307628 3.969750 4.826324 33 H 4.140019 4.492553 3.632054 5.471891 5.749144 34 H 2.893269 4.122075 4.798573 4.169402 5.116593 35 H 4.550987 3.846262 4.098337 5.569165 4.994363 36 H 3.348043 3.009738 5.347773 4.130043 3.849014 37 H 4.528148 4.636828 4.296968 5.490143 5.579957 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929848 3.401653 1.084155 42 H 3.715229 4.803174 7.102688 4.405641 5.371488 43 H 7.581468 8.341010 2.220580 8.923391 9.593667 44 H 5.798617 4.892382 7.953314 6.368245 5.533443 45 H 9.240205 9.540842 2.745886 10.611503 10.883345 46 H 7.392120 6.661555 2.670898 8.643574 8.015156 47 H 11.250885 11.180223 4.655769 12.619483 12.558926 48 H 9.811371 8.868651 4.630109 11.037409 10.191854 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078048 8.854812 0.000000 24 C 7.823608 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632887 7.947019 0.000000 26 C 8.830081 3.025597 11.106154 1.403782 9.024605 27 C 8.033523 3.778126 9.784106 1.403217 7.808537 28 C 9.876267 4.409582 12.213755 2.425957 9.857680 29 C 9.168131 4.960033 11.019554 2.426841 8.752741 30 C 10.034821 5.219181 12.180247 2.803777 9.738239 31 C 11.263733 6.624106 13.452004 4.232348 10.818117 32 H 4.950268 4.211275 4.844380 5.688427 6.038172 33 H 3.198200 3.824874 6.132031 4.663997 3.871289 34 H 2.646797 4.614961 5.108077 6.065496 4.137735 35 H 6.410642 4.871328 5.727630 4.901481 6.527760 36 H 6.153629 5.781522 4.316189 6.398554 6.582317 37 H 7.009716 4.634087 5.932933 5.355608 7.593207 38 H 3.677139 5.671154 5.124485 5.635210 3.138935 39 H 4.687769 7.285973 3.372922 7.434891 4.276763 40 H 5.058229 8.515224 2.162735 9.990021 6.336400 41 H 5.779352 9.439994 2.145526 9.850679 5.539502 42 H 1.081145 6.945169 5.175812 8.213242 3.150622 43 H 7.614988 1.080595 9.826207 2.948837 8.471461 44 H 3.136752 8.480566 6.223365 8.508571 1.081491 45 H 8.948307 2.727847 11.342778 2.165836 9.368868 46 H 7.467739 4.044524 8.888542 2.147345 7.142346 47 H 10.706129 5.068222 13.198768 3.408811 10.746317 48 H 9.523072 5.902198 11.179701 3.409988 8.887941 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708900 5.020557 6.821938 6.255206 7.063149 34 H 7.066273 6.558248 8.293715 7.864096 8.652178 35 H 6.255147 4.669642 7.192833 5.859475 7.028257 36 H 7.706671 6.350831 8.763924 7.593304 8.719450 37 H 6.541374 5.516147 7.632996 6.771021 7.737957 38 H 6.935040 5.329276 7.797757 6.404587 7.571067 39 H 8.812808 7.054081 9.703379 8.131121 9.404820 40 H 11.149469 10.261995 12.389698 11.594119 12.599184 41 H 11.223882 9.516794 12.161598 10.598428 11.881927 42 H 9.152439 8.580822 10.278415 9.771136 10.565826 43 H 2.917170 4.325205 4.254205 5.325420 5.300666 44 H 9.583579 8.222326 10.304536 9.046060 10.061646 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382949 3.251868 0.000000 34 H 10.015369 2.606354 1.778875 0.000000 35 H 8.269198 3.059450 4.266353 4.749416 0.000000 36 H 9.998159 2.496823 4.716713 4.527015 1.776029 37 H 9.045584 2.473855 4.854830 4.877628 1.774130 38 H 8.740958 4.034335 2.601023 3.460932 3.492712 39 H 10.555316 4.319343 4.530199 4.581149 3.546236 40 H 13.958032 4.494154 6.149627 4.650793 6.438180 41 H 13.028371 5.806303 6.602089 6.116051 5.556438 42 H 11.840558 4.914944 3.580305 2.546706 6.846374 43 H 6.634979 5.143112 4.667224 5.397811 5.926895 44 H 11.044979 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844876 5.867856 7.052030 6.736313 46 H 4.596554 5.573832 4.583384 6.086169 3.783289 47 H 2.676188 8.956407 7.685640 9.113508 8.221650 48 H 2.676179 8.048936 6.776226 8.410531 6.060090 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171461 4.712194 2.412101 0.000000 40 H 4.931224 6.132755 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768499 2.498557 4.300578 42 H 6.420184 7.187042 4.508446 5.357779 4.701724 43 H 6.815413 5.592391 6.667613 8.347278 9.354869 44 H 7.266354 8.338938 3.662964 4.661076 7.154621 45 H 8.031781 6.782169 7.433348 9.307408 11.178185 46 H 5.501040 4.869599 4.466194 6.052933 9.516950 47 H 9.758061 8.562473 8.810653 10.753766 13.285685 48 H 7.826481 7.161996 6.521015 8.117798 11.943923 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485521 7.610395 0.000000 44 H 5.807103 4.167826 9.291379 0.000000 45 H 11.654819 9.148510 2.249665 10.009575 0.000000 46 H 8.508377 8.075542 4.798840 7.532928 4.298456 47 H 13.207280 11.061217 4.700577 11.198714 2.451502 48 H 10.550649 10.212707 6.348173 9.066490 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741273 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014653259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3520. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2616 2190. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3520. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3108 382. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000472 -0.000003154 -0.000002047 2 9 0.000000302 -0.000002331 -0.000000763 3 9 -0.000000130 0.000001424 -0.000000208 4 8 -0.000000209 0.000001482 0.000000643 5 7 0.000000096 -0.000001003 0.000002837 6 7 0.000000052 -0.000000195 -0.000001402 7 7 -0.000000280 0.000000426 0.000003830 8 7 -0.000000117 -0.000001080 0.000005288 9 7 -0.000000287 0.000002429 -0.000000019 10 6 -0.000000020 0.000000125 0.000000048 11 6 0.000000169 -0.000000449 -0.000001690 12 6 0.000000107 -0.000001370 0.000001355 13 6 0.000000001 0.000000413 0.000000052 14 6 -0.000000021 0.000001122 -0.000002842 15 6 0.000000165 -0.000001050 -0.000001680 16 6 0.000000130 -0.000000763 -0.000000422 17 6 -0.000000289 0.000001988 0.000000300 18 6 0.000000267 -0.000001224 -0.000001474 19 6 0.000000059 -0.000000489 -0.000000495 20 6 -0.000000242 0.000002359 0.000000275 21 6 0.000000025 -0.000001901 0.000003894 22 6 0.000000385 -0.000002778 -0.000001889 23 6 -0.000000189 0.000001079 -0.000000155 24 6 0.000000119 -0.000000440 -0.000001154 25 6 -0.000000107 0.000000183 0.000005043 26 6 0.000000124 -0.000001357 -0.000001302 27 6 -0.000000141 0.000001181 -0.000000628 28 6 0.000000122 -0.000000619 -0.000000935 29 6 -0.000000277 0.000001979 -0.000000529 30 6 -0.000000159 0.000001023 -0.000000509 31 6 -0.000000103 0.000001847 -0.000000323 32 1 0.000000225 -0.000001341 -0.000002132 33 1 0.000000135 -0.000001513 0.000001427 34 1 0.000000276 -0.000002503 0.000000877 35 1 -0.000000158 0.000002066 -0.000002446 36 1 -0.000000082 0.000001576 -0.000002913 37 1 0.000000071 0.000000721 -0.000004100 38 1 -0.000000277 0.000001505 0.000001827 39 1 -0.000000380 0.000002950 0.000000647 40 1 0.000000202 -0.000001453 -0.000000824 41 1 -0.000000446 0.000003567 0.000000543 42 1 0.000000244 -0.000003048 0.000003446 43 1 0.000000546 -0.000003810 -0.000002013 44 1 -0.000000383 0.000001211 0.000006081 45 1 0.000000345 -0.000002643 -0.000001631 46 1 -0.000000202 0.000001922 -0.000000667 47 1 0.000000221 -0.000001316 -0.000001103 48 1 -0.000000364 0.000003252 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000026 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 50 DE= 3.82D-11 DEPred=-2.73D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00252 0.00294 0.00370 0.00454 Eigenvalues --- 0.00515 0.00986 0.01171 0.01372 0.01497 Eigenvalues --- 0.01788 0.01831 0.01930 0.02044 0.02064 Eigenvalues --- 0.02127 0.02138 0.02152 0.02164 0.02173 Eigenvalues --- 0.02181 0.02187 0.02201 0.02216 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02449 Eigenvalues --- 0.02504 0.02527 0.02961 0.02995 0.03860 Eigenvalues --- 0.04770 0.04915 0.05165 0.05557 0.05597 Eigenvalues --- 0.05651 0.05700 0.05836 0.06197 0.06542 Eigenvalues --- 0.06887 0.07993 0.08867 0.09309 0.12273 Eigenvalues --- 0.14023 0.14729 0.15222 0.15953 0.15997 Eigenvalues --- 0.16002 0.16003 0.16008 0.16017 0.16041 Eigenvalues --- 0.16060 0.16101 0.16394 0.16865 0.17221 Eigenvalues --- 0.17824 0.18632 0.19822 0.21082 0.22052 Eigenvalues --- 0.22589 0.22707 0.23081 0.23588 0.23980 Eigenvalues --- 0.24182 0.24264 0.24650 0.24944 0.25017 Eigenvalues --- 0.25050 0.25679 0.25882 0.26483 0.26918 Eigenvalues --- 0.27600 0.28370 0.29389 0.30504 0.31704 Eigenvalues --- 0.32495 0.33262 0.33725 0.34447 0.34481 Eigenvalues --- 0.34529 0.34575 0.34797 0.34854 0.35189 Eigenvalues --- 0.35401 0.35438 0.35444 0.35479 0.35506 Eigenvalues --- 0.35538 0.35617 0.35915 0.36022 0.36492 Eigenvalues --- 0.38091 0.41212 0.41499 0.42209 0.42444 Eigenvalues --- 0.43003 0.43525 0.44465 0.45668 0.46143 Eigenvalues --- 0.46381 0.46916 0.47301 0.47572 0.47727 Eigenvalues --- 0.47906 0.48451 0.49938 0.50681 0.51884 Eigenvalues --- 0.52966 0.54595 0.55975 0.56819 0.61298 Eigenvalues --- 0.64475 0.66679 1.27212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.04537157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71150 0.28850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.156118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714508 2.562701 2 9 0 -3.569190 -1.142764 1.731906 3 9 0 -7.010341 -1.112183 -1.438209 4 8 0 -0.873558 0.290273 -1.258479 5 7 0 -2.130716 2.040711 0.730751 6 7 0 1.550276 -1.017721 0.229860 7 7 0 -1.823377 2.743142 -0.382140 8 7 0 -3.484788 3.761555 0.751155 9 7 0 8.660962 0.929664 -1.670682 10 6 0 -1.561303 -0.209813 -0.138799 11 6 0 -0.886714 -1.562263 0.256175 12 6 0 -1.438147 0.801592 1.025632 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805310 -2.513696 -0.940734 15 6 0 0.478424 -1.383333 0.866208 16 6 0 -3.968980 -0.907491 0.461854 17 6 0 -3.519361 -0.242481 -1.770091 18 6 0 2.652169 -0.968556 1.055226 19 6 0 -5.304170 -1.134885 0.170771 20 6 0 -4.850999 -0.456607 -2.113595 21 6 0 -3.122150 2.659643 1.390305 22 6 0 2.404218 -1.316036 2.361013 23 6 0 -5.722415 -0.899784 -1.130733 24 6 0 3.948877 -0.565542 0.491435 25 6 0 -2.665702 3.762725 -0.326426 26 6 0 5.113811 -0.522480 1.273534 27 6 0 4.033864 -0.212306 -0.863932 28 6 0 6.325764 -0.139215 0.723644 29 6 0 5.240871 0.172588 -1.425718 30 6 0 6.396819 0.211573 -0.633215 31 6 0 7.644692 0.607338 -1.205054 32 1 0 -1.527030 -2.012004 1.020954 33 1 0 -0.380156 1.026616 1.182504 34 1 0 -1.859327 0.401279 1.947620 35 1 0 -0.152185 -2.100513 -1.710749 36 1 0 -1.796840 -2.677961 -1.370244 37 1 0 -0.403919 -3.479709 -0.623559 38 1 0 -1.072261 1.245535 -1.315172 39 1 0 -2.815620 0.095723 -2.522176 40 1 0 -5.989075 -1.482689 0.934827 41 1 0 -5.210873 -0.286116 -3.121968 42 1 0 -3.535543 2.282937 2.315547 43 1 0 3.087330 -1.361046 3.197086 44 1 0 -2.680006 4.529056 -1.089417 45 1 0 5.080900 -0.791497 2.324005 46 1 0 3.135423 -0.244000 -1.469686 47 1 0 7.219379 -0.110127 1.337845 48 1 0 5.294580 0.443796 -2.474764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075914 3.634010 6.201279 2.932833 0.000000 6 N 2.562361 5.336732 8.722129 3.130651 4.811923 7 N 5.930662 4.755767 6.548542 2.772488 1.351441 8 N 7.156475 5.002134 6.401263 4.786120 2.189802 9 N 9.352683 12.862705 15.805471 9.564821 11.111328 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392956 3.841117 12 C 3.672590 2.969964 6.386110 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420111 2.919235 14 C 3.916176 4.081849 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306975 16 C 5.229514 1.352117 3.591937 3.738425 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260475 9.980077 4.400980 5.660120 19 C 6.536703 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959271 3.843805 6.111071 4.205488 1.342025 22 C 1.711993 6.008943 10.154288 5.140502 5.872915 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641550 11.141221 5.201009 6.619009 25 C 7.072795 5.396003 6.623948 4.017266 2.090255 26 C 4.702403 8.717187 12.437699 6.551354 7.703748 27 C 4.977178 8.087679 11.095676 4.948842 6.754342 28 C 6.077503 9.996690 13.545183 7.479540 8.732937 29 C 6.294682 9.450815 12.318400 6.117847 7.904463 30 C 6.767069 10.331958 13.496380 7.297638 8.827514 31 C 8.191640 11.723469 14.757408 8.524316 10.067796 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270987 3.895894 7.443248 2.596929 2.072904 34 H 3.416332 2.313921 6.347231 3.356059 2.059650 35 H 4.384977 4.944196 6.934362 2.537870 5.198580 36 H 4.784387 3.888623 5.443976 3.110523 5.176051 37 H 3.821412 4.585680 7.064959 3.851812 5.940624 38 H 5.208250 4.606876 6.390208 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938237 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475226 6.139360 4.881652 2.131617 43 H 2.446111 6.819359 11.113544 6.186077 6.699460 44 H 8.005955 6.396879 7.120185 4.610761 3.131548 45 H 4.433124 8.677443 12.667091 7.032779 7.909947 46 H 4.909746 7.483970 10.182891 4.049937 6.147687 47 H 6.775522 10.845037 14.532567 8.508633 9.613477 48 H 7.118557 9.938796 12.446148 6.288787 8.243815 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717761 12.704492 0.000000 10 C 3.235823 2.974533 4.501509 10.399027 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588012 2.428959 3.609080 10.453636 1.547259 13 C 4.676164 3.424827 4.416698 11.841530 1.535095 14 C 3.026056 5.383571 7.029998 10.099497 2.553919 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702992 12.939795 2.577683 17 C 5.504727 3.703608 4.731827 12.236996 2.548758 18 C 1.377612 5.989427 7.754266 6.865815 4.444629 19 C 6.855702 5.240298 5.255675 14.236510 3.867899 20 C 6.839807 4.733162 5.278846 13.590107 3.844844 21 C 6.058152 2.198941 1.324473 12.296511 3.606686 22 C 2.315172 6.471042 7.940653 7.774610 4.816445 23 C 7.399808 5.388302 5.502415 14.509306 4.332995 24 C 2.454827 6.710399 8.605266 5.395751 5.557501 25 C 6.398171 1.323693 1.353545 11.752726 4.127465 26 C 3.746104 7.844114 9.620901 4.833157 6.830050 27 C 2.830774 6.578303 8.656223 4.833733 5.641960 28 C 4.880664 8.714313 10.557637 3.511189 7.934395 29 C 4.216428 7.589493 9.682798 3.511438 6.933394 30 C 5.073957 8.604854 10.590798 2.591975 7.984592 31 C 6.468516 9.740800 11.732057 1.163403 9.303493 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968739 2.734495 4.159891 9.481133 2.160950 34 H 4.073040 3.303543 3.919835 11.137674 2.194401 35 H 2.799424 5.293305 7.178513 9.319610 2.833969 36 H 4.064469 5.510482 6.986907 11.066654 2.768336 37 H 3.257083 6.387255 7.988586 10.134649 3.502392 38 H 3.793040 1.917694 4.052203 9.744834 1.934180 39 H 5.279632 3.545860 4.959920 11.538303 2.710562 40 H 7.586500 6.078247 5.814404 15.074206 4.730544 41 H 7.581763 5.306429 5.862091 14.000434 4.714285 42 H 6.411707 3.228129 2.153186 12.902561 4.016870 43 H 3.359291 7.332821 8.684259 7.746476 5.836373 44 H 7.099473 2.103222 2.150451 11.912642 4.961054 45 H 4.111195 8.214983 9.827265 5.633539 7.107926 46 H 2.449448 5.890287 8.050081 5.652386 4.881769 47 H 5.847228 9.636957 11.397952 3.494361 8.904537 48 H 4.844671 7.767328 9.924282 3.495017 7.272350 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922793 18 C 3.676229 4.457015 5.914969 4.280826 2.221021 19 C 4.438903 4.407592 2.451919 4.834905 5.829558 20 C 4.749089 4.804724 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089160 2.798008 5.178681 6.532380 24 C 4.942847 5.583409 7.054603 5.333732 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689004 8.337946 6.626002 4.732208 27 C 5.223898 5.877188 7.086939 5.359094 4.123814 28 C 7.366372 7.826534 9.445904 7.698086 5.979929 29 C 6.586787 7.142412 8.357142 6.633824 5.509512 30 C 7.548997 8.030354 9.460032 7.706641 6.310261 31 C 8.923410 9.354767 10.760560 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787252 3.751531 39 H 3.766806 3.870740 2.131099 3.653953 4.951714 40 H 5.147911 5.092851 3.427756 5.608220 6.468626 41 H 5.633716 5.711319 3.427793 5.397118 7.034026 42 H 5.103221 2.873557 3.943597 6.408215 5.626193 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362579 6.835326 8.594928 6.947802 4.863973 46 H 4.570996 5.313890 6.256701 4.578284 3.716736 47 H 8.305868 8.710997 10.422560 8.681283 6.876334 48 H 7.049163 7.596737 8.616381 6.950443 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826227 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782009 4.309083 6.827801 4.543888 4.997724 22 C 6.662685 7.301187 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925293 7.809830 1.470284 9.276090 9.178010 25 C 4.912316 4.342186 7.250774 5.585276 5.076639 26 C 9.127111 9.158258 2.511239 10.494067 10.524943 27 C 8.141652 7.607446 2.482774 9.440372 8.975641 28 C 10.326691 10.156568 3.780616 11.685564 11.535628 29 C 9.463131 8.776818 3.762801 10.745052 10.134836 30 C 10.483381 9.991460 4.273868 11.805612 11.364480 31 C 11.830075 11.210599 5.702421 13.137780 12.573771 32 H 2.737821 3.858824 4.307628 3.969753 4.826327 33 H 4.140020 4.492552 3.632066 5.471892 5.749144 34 H 2.893271 4.122076 4.798584 4.169404 5.116594 35 H 4.550981 3.846255 4.098334 5.569156 4.994354 36 H 3.348035 3.009737 5.347770 4.130033 3.849010 37 H 4.528144 4.636827 4.296962 5.490138 5.579954 38 H 4.022974 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152984 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715223 4.803169 7.102703 4.405634 5.371482 43 H 7.581472 8.341007 2.220580 8.923396 9.593665 44 H 5.798616 4.892382 7.953322 6.368244 5.533442 45 H 9.240205 9.540834 2.745885 10.611503 10.883339 46 H 7.392132 6.661561 2.670899 8.643582 8.015159 47 H 11.250890 11.180219 4.655769 12.619487 12.558922 48 H 9.811384 8.868658 4.630109 11.037418 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078044 8.854814 0.000000 24 C 7.823632 2.538608 9.812086 0.000000 25 C 2.091004 7.662913 5.632886 7.947040 0.000000 26 C 8.830096 3.025596 11.106153 1.403782 9.024614 27 C 8.033568 3.778126 9.784109 1.403217 7.808582 28 C 9.876292 4.409581 12.213755 2.425957 9.857700 29 C 9.168181 4.960033 11.019557 2.426841 8.752794 30 C 10.034861 5.219180 12.180249 2.803777 9.738279 31 C 11.263780 6.624105 13.452007 4.232348 10.818164 32 H 4.950264 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824872 6.132032 4.664019 3.871289 34 H 2.646796 4.614963 5.108079 6.065514 4.137734 35 H 6.410640 4.871329 5.727620 4.901475 6.527762 36 H 6.153624 5.781523 4.316181 6.398548 6.582318 37 H 7.009713 4.634089 5.932929 5.355596 7.593208 38 H 3.677139 5.671145 5.124485 5.635216 3.138936 39 H 4.687766 7.285967 3.372922 7.434887 4.276762 40 H 5.058225 8.515231 2.162735 9.990027 6.336398 41 H 5.779348 9.439991 2.145526 9.850674 5.539501 42 H 1.081145 6.945174 5.175806 8.213267 3.150622 43 H 7.614988 1.080595 9.826209 2.948837 8.471455 44 H 3.136753 8.480561 6.223365 8.508591 1.081491 45 H 8.948307 2.727844 11.342776 2.165836 9.368861 46 H 7.467792 4.044524 8.888546 2.147345 7.142404 47 H 10.706148 5.068220 13.198767 3.408811 10.746329 48 H 9.523134 5.902198 11.179705 3.409988 8.888011 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708910 5.020597 6.821956 6.255248 7.063180 34 H 7.066285 6.558278 8.293731 7.864129 8.652205 35 H 6.255145 4.669628 7.192828 5.859460 7.028248 36 H 7.706669 6.350819 8.763920 7.593291 8.719441 37 H 6.541368 5.516124 7.632987 6.770996 7.737939 38 H 6.935038 5.329299 7.797762 6.404613 7.571083 39 H 8.812801 7.054083 9.703373 8.131124 9.404819 40 H 11.149475 10.262003 12.389705 11.594127 12.599192 41 H 11.223876 9.516792 12.161592 10.598425 11.881923 42 H 9.152457 8.580865 10.278441 9.771186 10.565867 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583587 8.222372 10.304555 9.046115 10.061686 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382984 3.251865 0.000000 34 H 10.015398 2.606351 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045564 2.473855 4.854832 4.877627 1.774130 38 H 8.740978 4.034335 2.601022 3.460932 3.492715 39 H 10.555316 4.319346 4.530198 4.581150 3.546231 40 H 13.958041 4.494156 6.149628 4.650796 6.438172 41 H 13.028368 5.806307 6.602088 6.116052 5.556429 42 H 11.840605 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667219 5.397812 5.926897 44 H 11.045028 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844875 5.867852 7.052031 6.736315 46 H 4.596554 5.573831 4.583435 6.086206 3.783268 47 H 2.676188 8.956406 7.685652 9.113521 8.221648 48 H 2.676179 8.048935 6.776276 8.410570 6.060072 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357775 4.701718 43 H 6.815415 5.592394 6.667603 8.347272 9.354878 44 H 7.266356 8.338940 3.662966 4.661076 7.154620 45 H 8.031782 6.782172 7.433337 9.307398 11.178189 46 H 5.501025 4.869568 4.466229 6.052939 9.516959 47 H 9.758058 8.562468 8.810653 10.753759 13.285691 48 H 7.826465 7.161965 6.521051 8.117805 11.943933 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610399 0.000000 44 H 5.807102 4.167826 9.291371 0.000000 45 H 11.654811 9.148514 2.249662 10.009565 0.000000 46 H 8.508376 8.075592 4.798840 7.532987 4.298456 47 H 13.207273 11.061238 4.700575 11.198725 2.451503 48 H 10.550648 10.212766 6.348172 9.066563 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010392286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3076 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000456 -0.000003199 -0.000002190 2 9 0.000000322 -0.000002311 -0.000000748 3 9 -0.000000179 0.000001416 -0.000000223 4 8 -0.000000180 0.000001489 0.000000557 5 7 -0.000000056 -0.000001029 0.000003015 6 7 0.000000093 -0.000000332 -0.000001314 7 7 -0.000000055 0.000000396 0.000003662 8 7 0.000000102 -0.000001161 0.000005212 9 7 -0.000000355 0.000002420 0.000000009 10 6 0.000000021 -0.000000001 0.000000120 11 6 0.000000086 -0.000000321 -0.000001676 12 6 0.000000112 -0.000001380 0.000001250 13 6 -0.000000060 0.000000441 -0.000000013 14 6 -0.000000031 0.000001071 -0.000002854 15 6 0.000000192 -0.000001001 -0.000001620 16 6 0.000000084 -0.000000811 -0.000000348 17 6 -0.000000279 0.000002000 0.000000288 18 6 0.000000163 -0.000001183 -0.000001436 19 6 0.000000024 -0.000000468 -0.000000568 20 6 -0.000000350 0.000002326 0.000000289 21 6 0.000000025 -0.000001805 0.000003825 22 6 0.000000424 -0.000002798 -0.000001819 23 6 -0.000000030 0.000001117 -0.000000112 24 6 0.000000086 -0.000000460 -0.000001181 25 6 -0.000000411 0.000000250 0.000005217 26 6 0.000000303 -0.000001331 -0.000001294 27 6 -0.000000100 0.000001251 -0.000000802 28 6 0.000000077 -0.000000626 -0.000001037 29 6 -0.000000170 0.000001966 -0.000000376 30 6 -0.000000124 0.000001053 -0.000000581 31 6 -0.000000186 0.000001819 -0.000000284 32 1 0.000000249 -0.000001376 -0.000002121 33 1 0.000000131 -0.000001477 0.000001433 34 1 0.000000240 -0.000002515 0.000000915 35 1 -0.000000155 0.000002079 -0.000002441 36 1 -0.000000088 0.000001571 -0.000002915 37 1 0.000000070 0.000000722 -0.000004111 38 1 -0.000000246 0.000001593 0.000001786 39 1 -0.000000368 0.000002943 0.000000649 40 1 0.000000227 -0.000001451 -0.000000812 41 1 -0.000000441 0.000003572 0.000000538 42 1 0.000000223 -0.000003030 0.000003467 43 1 0.000000536 -0.000003799 -0.000002020 44 1 -0.000000363 0.000001155 0.000006095 45 1 0.000000389 -0.000002652 -0.000001578 46 1 -0.000000208 0.000001931 -0.000000649 47 1 0.000000194 -0.000001335 -0.000001076 48 1 -0.000000394 0.000003270 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000026 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 51 DE= 9.09D-12 DEPred=-5.16D-12 R=-1.76D+00 Trust test=-1.76D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00209 0.00316 0.00360 0.00487 Eigenvalues --- 0.00523 0.00983 0.01175 0.01377 0.01495 Eigenvalues --- 0.01787 0.01817 0.01927 0.02044 0.02063 Eigenvalues --- 0.02127 0.02138 0.02153 0.02164 0.02173 Eigenvalues --- 0.02181 0.02186 0.02202 0.02215 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02448 Eigenvalues --- 0.02504 0.02528 0.02847 0.02977 0.03850 Eigenvalues --- 0.04767 0.04914 0.05103 0.05561 0.05598 Eigenvalues --- 0.05667 0.05698 0.05846 0.06214 0.06534 Eigenvalues --- 0.06907 0.07994 0.08879 0.09337 0.12343 Eigenvalues --- 0.14141 0.14771 0.15220 0.15948 0.15995 Eigenvalues --- 0.16002 0.16003 0.16009 0.16015 0.16034 Eigenvalues --- 0.16056 0.16101 0.16388 0.16792 0.17234 Eigenvalues --- 0.17833 0.18587 0.19739 0.21125 0.22068 Eigenvalues --- 0.22602 0.22724 0.23050 0.23616 0.24021 Eigenvalues --- 0.24165 0.24233 0.24647 0.24941 0.25019 Eigenvalues --- 0.25058 0.25654 0.25880 0.26464 0.26921 Eigenvalues --- 0.27599 0.28375 0.29385 0.30546 0.31679 Eigenvalues --- 0.32405 0.33285 0.33764 0.34447 0.34486 Eigenvalues --- 0.34531 0.34562 0.34775 0.34860 0.35204 Eigenvalues --- 0.35401 0.35440 0.35451 0.35480 0.35504 Eigenvalues --- 0.35541 0.35619 0.35913 0.36027 0.36463 Eigenvalues --- 0.38110 0.41207 0.41449 0.42207 0.42518 Eigenvalues --- 0.42987 0.43691 0.44402 0.45718 0.46196 Eigenvalues --- 0.46379 0.46873 0.47298 0.47573 0.47713 Eigenvalues --- 0.47934 0.48467 0.49778 0.50552 0.51943 Eigenvalues --- 0.53048 0.54572 0.56034 0.56750 0.61132 Eigenvalues --- 0.64460 0.67221 1.27124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.57490413D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72784 0.27216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 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2.04865 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 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0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11817 0.00000 0.00000 -0.00000 -0.00000 -3.11817 D90 0.02377 0.00000 0.00000 -0.00000 0.00000 0.02377 D91 0.02251 0.00000 0.00000 -0.00000 0.00000 0.02251 D92 -3.11873 0.00000 0.00000 -0.00000 0.00000 -3.11873 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D103 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D107 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.035711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714527 2.562695 2 9 0 -3.569185 -1.142759 1.731911 3 9 0 -7.010348 -1.112173 -1.438192 4 8 0 -0.873559 0.290263 -1.258488 5 7 0 -2.130706 2.040709 0.730742 6 7 0 1.550274 -1.017726 0.229859 7 7 0 -1.823369 2.743136 -0.382153 8 7 0 -3.484769 3.761560 0.751148 9 7 0 8.660954 0.929693 -1.670669 10 6 0 -1.561302 -0.209819 -0.138804 11 6 0 -0.886716 -1.562269 0.256171 12 6 0 -1.438140 0.801589 1.025624 13 6 0 -3.038211 -0.457605 -0.476237 14 6 0 -0.805313 -2.513703 -0.940738 15 6 0 0.478422 -1.383342 0.866205 16 6 0 -3.968980 -0.907488 0.461859 17 6 0 -3.519366 -0.242485 -1.770089 18 6 0 2.652166 -0.968564 1.055226 19 6 0 -5.304171 -1.134877 0.170781 20 6 0 -4.851007 -0.456606 -2.113588 21 6 0 -3.122133 2.659649 1.390299 22 6 0 2.404216 -1.316051 2.361011 23 6 0 -5.722420 -0.899778 -1.130721 24 6 0 3.948874 -0.565544 0.491437 25 6 0 -2.665689 3.762723 -0.326438 26 6 0 5.113808 -0.522483 1.273536 27 6 0 4.033860 -0.212298 -0.863928 28 6 0 6.325760 -0.139211 0.723649 29 6 0 5.240866 0.172603 -1.425711 30 6 0 6.396813 0.211587 -0.633207 31 6 0 7.644685 0.607359 -1.205044 32 1 0 -1.527033 -2.012009 1.020951 33 1 0 -0.380147 1.026610 1.182492 34 1 0 -1.859319 0.401280 1.947614 35 1 0 -0.152187 -2.100522 -1.710752 36 1 0 -1.796844 -2.677966 -1.370248 37 1 0 -0.403925 -3.479718 -0.623561 38 1 0 -1.072260 1.245525 -1.315182 39 1 0 -2.815627 0.095715 -2.522178 40 1 0 -5.989074 -1.482677 0.934841 41 1 0 -5.210883 -0.286118 -3.121961 42 1 0 -3.535523 2.282947 2.315545 43 1 0 3.087327 -1.361064 3.197084 44 1 0 -2.679994 4.529051 -1.089432 45 1 0 5.080898 -0.791507 2.324006 46 1 0 3.135419 -0.243991 -1.469682 47 1 0 7.219374 -0.110125 1.337850 48 1 0 5.294574 0.443818 -2.474755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075921 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336727 8.722131 3.130652 4.811915 7 N 5.930671 4.755767 6.548541 2.772488 1.351441 8 N 7.156482 5.002136 6.401265 4.786121 2.189802 9 N 9.352683 12.862694 15.805473 9.564816 11.111303 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420112 2.919236 14 C 3.916172 4.081853 6.380768 2.822738 5.029233 15 C 1.749953 4.146136 7.839990 3.023760 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260468 9.980077 4.400984 5.660113 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959277 3.843807 6.111073 4.205489 1.342025 22 C 1.711993 6.008936 10.154286 5.140508 5.872915 23 C 7.497788 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641542 11.141222 5.201010 6.618996 25 C 7.072804 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717179 12.437699 6.551356 7.703736 27 C 4.977178 8.087671 11.095678 4.948839 6.754323 28 C 6.077504 9.996681 13.545183 7.479540 8.732921 29 C 6.294682 9.450806 12.318402 6.117843 7.904440 30 C 6.767070 10.331948 13.496382 7.297635 8.827493 31 C 8.191641 11.723459 14.757410 8.524312 10.067772 32 H 2.767164 2.330546 6.076498 3.305045 4.107696 33 H 3.270997 3.895893 7.443248 2.596930 2.072904 34 H 3.416336 2.313920 6.347230 3.356059 2.059650 35 H 4.384974 4.944200 6.934370 2.537868 5.198579 36 H 4.784384 3.888630 5.443983 3.110519 5.176052 37 H 3.821406 4.585684 7.064964 3.851811 5.940625 38 H 5.208258 4.606876 6.390208 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938231 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755747 5.453892 42 H 5.866811 3.475230 6.139364 4.881654 2.131617 43 H 2.446111 6.819351 11.113540 6.186083 6.699461 44 H 8.005964 6.396879 7.120184 4.610760 3.131548 45 H 4.433125 8.677436 12.667091 7.032784 7.909941 46 H 4.909745 7.483963 10.182894 4.049931 6.147666 47 H 6.775523 10.845028 14.532567 8.508634 9.613462 48 H 7.118557 9.938787 12.446151 6.288780 8.243789 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613555 10.717736 12.704458 0.000000 10 C 3.235821 2.974532 4.501510 10.399020 0.000000 11 C 2.497227 4.452111 5.944581 10.053884 1.562112 12 C 3.588004 2.428959 3.609080 10.453616 1.547259 13 C 4.676163 3.424827 4.416700 11.841525 1.535095 14 C 3.026060 5.383569 7.029999 10.099504 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702994 12.939789 2.577683 17 C 5.504729 3.703607 4.731829 12.236996 2.548759 18 C 1.377612 5.989423 7.754258 6.865815 4.444628 19 C 6.855701 5.240296 5.255678 14.236506 3.867899 20 C 6.839810 4.733161 5.278849 13.590110 3.844845 21 C 6.058143 2.198942 1.324473 12.296480 3.606687 22 C 2.315172 6.471045 7.940651 7.774611 4.816447 23 C 7.399809 5.388301 5.502417 14.509306 4.332995 24 C 2.454826 6.710388 8.605250 5.395751 5.557498 25 C 6.398164 1.323693 1.353545 11.752695 4.127465 26 C 3.746104 7.844106 9.620885 4.833157 6.830048 27 C 2.830774 6.578284 8.656200 4.833733 5.641954 28 C 4.880664 8.714300 10.557616 3.511189 7.934391 29 C 4.216427 7.589470 9.682769 3.511438 6.933387 30 C 5.073957 8.604834 10.590770 2.591975 7.984586 31 C 6.468516 9.740777 11.732025 1.163403 9.303486 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968728 2.734495 4.159890 9.481109 2.160950 34 H 4.073031 3.303544 3.919835 11.137654 2.194401 35 H 2.799427 5.293303 7.178514 9.319617 2.833969 36 H 4.064472 5.510479 6.986910 11.066661 2.768336 37 H 3.257088 6.387254 7.988587 10.134662 3.502392 38 H 3.793039 1.917693 4.052203 9.744823 1.934180 39 H 5.279636 3.545860 4.959922 11.538305 2.710563 40 H 7.586498 6.078246 5.814406 15.074201 4.730544 41 H 7.581767 5.306428 5.862093 14.000439 4.714285 42 H 6.411698 3.228129 2.153186 12.902529 4.016872 43 H 3.359291 7.332826 8.684258 7.746477 5.836375 44 H 7.099467 2.103222 2.150451 11.912611 4.961054 45 H 4.111196 8.214980 9.827255 5.633539 7.107926 46 H 2.449447 5.890266 8.050057 5.652385 4.881761 47 H 5.847228 9.636945 11.397931 3.494361 8.904534 48 H 4.844671 7.767301 9.924249 3.495017 7.272341 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922795 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175825 21 C 4.909982 2.534010 3.634318 6.129026 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583397 7.054601 5.333737 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688994 8.337944 6.626006 4.732209 27 C 5.223898 5.877172 7.086936 5.359101 4.123814 28 C 7.366372 7.826521 9.445901 7.698091 5.979929 29 C 6.586787 7.142393 8.357139 6.633831 5.509511 30 C 7.548997 8.030337 9.460028 7.706647 6.310261 31 C 8.923410 9.354748 10.760557 9.011846 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766807 3.870740 2.131098 3.653954 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397121 7.034028 42 H 5.103223 2.873558 3.943601 6.408220 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835320 8.594927 6.947805 4.863974 46 H 4.570995 5.313872 6.256698 4.578291 3.716736 47 H 8.305868 8.710985 10.422557 8.681288 6.876334 48 H 7.049162 7.596716 8.616376 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782011 4.309086 6.827791 4.543890 4.997727 22 C 6.662682 7.301189 1.373790 8.015557 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809832 1.470284 9.276088 9.178013 25 C 4.912316 4.342186 7.250769 5.585275 5.076639 26 C 9.127106 9.158261 2.511240 10.494064 10.524945 27 C 8.141648 7.607447 2.482774 9.440370 8.975644 28 C 10.326686 10.156570 3.780616 11.685560 11.535630 29 C 9.463126 8.776819 3.762801 10.745049 10.134839 30 C 10.483376 9.991461 4.273868 11.805609 11.364483 31 C 11.830069 11.210600 5.702421 13.137776 12.573774 32 H 2.737819 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632058 5.471891 5.749144 34 H 2.893270 4.122075 4.798575 4.169403 5.116593 35 H 4.550986 3.846260 4.098337 5.569163 4.994361 36 H 3.348041 3.009738 5.347772 4.130041 3.849013 37 H 4.528147 4.636828 4.296966 5.490142 5.579956 38 H 4.022974 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715227 4.803173 7.102692 4.405638 5.371486 43 H 7.581468 8.341008 2.220580 8.923391 9.593666 44 H 5.798615 4.892381 7.953318 6.368243 5.533442 45 H 9.240202 9.540837 2.745886 10.611500 10.883342 46 H 7.392128 6.661563 2.670899 8.643580 8.015162 47 H 11.250885 11.180221 4.655769 12.619483 12.558924 48 H 9.811379 8.868659 4.630109 11.037415 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823616 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632885 7.947028 0.000000 26 C 8.830080 3.025597 11.106153 1.403782 9.024604 27 C 8.033545 3.778126 9.784110 1.403217 7.808562 28 C 9.876271 4.409582 12.213755 2.425957 9.857683 29 C 9.168154 4.960033 11.019558 2.426841 8.752769 30 C 10.034836 5.219181 12.180249 2.803777 9.738255 31 C 11.263751 6.624105 13.452007 4.232348 10.818137 32 H 4.950267 4.211275 4.844381 5.688427 6.038172 33 H 3.198200 3.824872 6.132031 4.664005 3.871289 34 H 2.646797 4.614959 5.108077 6.065501 4.137734 35 H 6.410641 4.871329 5.727628 4.901479 6.527761 36 H 6.153628 5.781523 4.316188 6.398552 6.582317 37 H 7.009715 4.634089 5.932932 5.355604 7.593208 38 H 3.677139 5.671151 5.124485 5.635214 3.138935 39 H 4.687768 7.285971 3.372922 7.434891 4.276763 40 H 5.058227 8.515224 2.162735 9.990023 6.336398 41 H 5.779351 9.439993 2.145526 9.850679 5.539501 42 H 1.081145 6.945168 5.175810 8.213250 3.150622 43 H 7.614986 1.080595 9.826206 2.948837 8.471458 44 H 3.136752 8.480564 6.223364 8.508580 1.081491 45 H 8.948296 2.727846 11.342775 2.165836 9.368856 46 H 7.467769 4.044524 8.888547 2.147345 7.142382 47 H 10.706128 5.068221 13.198767 3.408811 10.746314 48 H 9.523104 5.902198 11.179707 3.409988 8.887980 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708898 5.020576 6.821941 6.255225 7.063160 34 H 7.066273 6.558262 8.293717 7.864110 8.652187 35 H 6.255148 4.669635 7.192833 5.859468 7.028254 36 H 7.706672 6.350825 8.763924 7.593298 8.719447 37 H 6.541375 5.516135 7.632996 6.771008 7.737950 38 H 6.935038 5.329291 7.797758 6.404603 7.571075 39 H 8.812806 7.054086 9.703378 8.131127 9.404823 40 H 11.149470 10.262000 12.389699 11.594124 12.599187 41 H 11.223881 9.516797 12.161597 10.598431 11.881928 42 H 9.152439 8.580842 10.278419 9.771159 10.565840 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583578 8.222352 10.304540 9.046090 10.061663 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382961 3.251868 0.000000 34 H 10.015379 2.606354 1.778875 0.000000 35 H 8.269195 3.059450 4.266355 4.749416 0.000000 36 H 9.998156 2.496823 4.716714 4.527015 1.776029 37 H 9.045577 2.473855 4.854831 4.877628 1.774130 38 H 8.740968 4.034335 2.601023 3.460932 3.492713 39 H 10.555319 4.319344 4.530199 4.581150 3.546235 40 H 13.958036 4.494154 6.149627 4.650794 6.438179 41 H 13.028373 5.806304 6.602088 6.116052 5.556436 42 H 11.840574 4.914942 3.580305 2.546705 6.846374 43 H 6.634978 5.143112 4.667221 5.397809 5.926897 44 H 11.045000 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867846 7.052022 6.736317 46 H 4.596554 5.573831 4.583412 6.086189 3.783276 47 H 2.676188 8.956407 7.685638 9.113507 8.221653 48 H 2.676179 8.048935 6.776250 8.410550 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171461 4.712194 2.412100 0.000000 40 H 4.931221 6.132754 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420181 7.187041 4.508446 5.357778 4.701722 43 H 6.815414 5.592393 6.667610 8.347276 9.354870 44 H 7.266354 8.338939 3.662965 4.661075 7.154619 45 H 8.031785 6.782176 7.433340 9.307404 11.178183 46 H 5.501031 4.869580 4.466217 6.052942 9.516956 47 H 9.758063 8.562476 8.810651 10.753764 13.285685 48 H 7.826473 7.161979 6.521037 8.117807 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485520 7.610393 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654815 9.148500 2.249663 10.009562 0.000000 46 H 8.508382 8.075570 4.798840 7.532964 4.298456 47 H 13.207278 11.061216 4.700576 11.198711 2.451503 48 H 10.550654 10.212736 6.348173 9.066531 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012849317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3209 2890. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000424 -0.000003077 -0.000002026 2 9 0.000000289 -0.000002320 -0.000000817 3 9 -0.000000143 0.000001415 -0.000000219 4 8 -0.000000191 0.000001458 0.000000619 5 7 0.000000073 -0.000001188 0.000003080 6 7 0.000000080 -0.000000193 -0.000001341 7 7 -0.000000157 0.000000330 0.000003688 8 7 0.000000067 -0.000001199 0.000005073 9 7 -0.000000346 0.000002406 0.000000002 10 6 0.000000011 0.000000102 0.000000032 11 6 0.000000145 -0.000000437 -0.000001667 12 6 0.000000112 -0.000001314 0.000001302 13 6 -0.000000018 0.000000417 0.000000087 14 6 -0.000000024 0.000001105 -0.000002847 15 6 0.000000276 -0.000001100 -0.000001716 16 6 0.000000062 -0.000000803 -0.000000321 17 6 -0.000000300 0.000001998 0.000000249 18 6 0.000000124 -0.000001192 -0.000001536 19 6 0.000000106 -0.000000475 -0.000000528 20 6 -0.000000315 0.000002342 0.000000283 21 6 0.000000016 -0.000001751 0.000003754 22 6 0.000000419 -0.000002846 -0.000001874 23 6 -0.000000114 0.000001091 -0.000000129 24 6 0.000000027 -0.000000438 -0.000001199 25 6 -0.000000438 0.000000472 0.000005319 26 6 0.000000216 -0.000001359 -0.000001234 27 6 -0.000000100 0.000001225 -0.000000740 28 6 0.000000177 -0.000000593 -0.000001023 29 6 -0.000000236 0.000001965 -0.000000448 30 6 -0.000000217 0.000001009 -0.000000537 31 6 -0.000000045 0.000001867 -0.000000335 32 1 0.000000219 -0.000001342 -0.000002128 33 1 0.000000155 -0.000001502 0.000001431 34 1 0.000000259 -0.000002522 0.000000898 35 1 -0.000000152 0.000002077 -0.000002450 36 1 -0.000000095 0.000001577 -0.000002916 37 1 0.000000069 0.000000727 -0.000004098 38 1 -0.000000276 0.000001539 0.000001827 39 1 -0.000000360 0.000002960 0.000000643 40 1 0.000000210 -0.000001455 -0.000000830 41 1 -0.000000438 0.000003571 0.000000545 42 1 0.000000242 -0.000003074 0.000003450 43 1 0.000000555 -0.000003814 -0.000001994 44 1 -0.000000344 0.000001148 0.000006094 45 1 0.000000351 -0.000002651 -0.000001590 46 1 -0.000000206 0.000001924 -0.000000639 47 1 0.000000206 -0.000001331 -0.000001086 48 1 -0.000000379 0.000003250 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000033 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 52 DE= 3.18D-12 DEPred=-2.04D-12 R=-1.56D+00 Trust test=-1.56D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00261 0.00312 0.00382 0.00479 Eigenvalues --- 0.00522 0.00985 0.01180 0.01378 0.01497 Eigenvalues --- 0.01789 0.01821 0.01934 0.02044 0.02063 Eigenvalues --- 0.02127 0.02137 0.02154 0.02164 0.02174 Eigenvalues --- 0.02181 0.02186 0.02201 0.02217 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02447 Eigenvalues --- 0.02504 0.02543 0.02827 0.02972 0.03853 Eigenvalues --- 0.04755 0.04916 0.05132 0.05560 0.05597 Eigenvalues --- 0.05675 0.05706 0.05831 0.06223 0.06519 Eigenvalues --- 0.06908 0.07976 0.08874 0.09327 0.12340 Eigenvalues --- 0.13975 0.14755 0.15257 0.15949 0.15993 Eigenvalues --- 0.16002 0.16003 0.16009 0.16015 0.16025 Eigenvalues --- 0.16055 0.16102 0.16384 0.16807 0.17262 Eigenvalues --- 0.17852 0.18631 0.19792 0.21086 0.22064 Eigenvalues --- 0.22596 0.22710 0.23053 0.23599 0.23948 Eigenvalues --- 0.24161 0.24249 0.24640 0.24947 0.25023 Eigenvalues --- 0.25057 0.25643 0.25884 0.26470 0.26974 Eigenvalues --- 0.27619 0.28362 0.29384 0.30569 0.31688 Eigenvalues --- 0.32441 0.33303 0.33675 0.34443 0.34476 Eigenvalues --- 0.34530 0.34579 0.34785 0.34858 0.35193 Eigenvalues --- 0.35401 0.35443 0.35446 0.35478 0.35504 Eigenvalues --- 0.35544 0.35621 0.35923 0.36031 0.36454 Eigenvalues --- 0.38147 0.41267 0.41436 0.42228 0.42479 Eigenvalues --- 0.43013 0.43697 0.44373 0.45589 0.46012 Eigenvalues --- 0.46380 0.46887 0.47259 0.47573 0.47668 Eigenvalues --- 0.47907 0.48483 0.49867 0.50606 0.52006 Eigenvalues --- 0.52976 0.54562 0.56030 0.56821 0.61055 Eigenvalues --- 0.64527 0.67110 1.27248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.68796042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.65028765D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000433 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.212625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714479 2.562697 2 9 0 -3.569194 -1.142793 1.731891 3 9 0 -7.010333 -1.112191 -1.438237 4 8 0 -0.873560 0.290304 -1.258463 5 7 0 -2.130739 2.040707 0.730785 6 7 0 1.550281 -1.017715 0.229851 7 7 0 -1.823397 2.743159 -0.382093 8 7 0 -3.484824 3.761542 0.751206 9 7 0 8.660988 0.929589 -1.670701 10 6 0 -1.561306 -0.209801 -0.138793 11 6 0 -0.886710 -1.562251 0.256166 12 6 0 -1.438162 0.801590 1.025652 13 6 0 -3.038210 -0.457596 -0.476240 14 6 0 -0.805300 -2.513671 -0.940753 15 6 0 0.478427 -1.383320 0.866200 16 6 0 -3.968982 -0.907504 0.461841 17 6 0 -3.519358 -0.242459 -1.770093 18 6 0 2.652172 -0.968541 1.055219 19 6 0 -5.304168 -1.134903 0.170749 20 6 0 -4.850993 -0.456589 -2.113605 21 6 0 -3.122182 2.659623 1.390341 22 6 0 2.404218 -1.316007 2.361009 23 6 0 -5.722410 -0.899787 -1.130753 24 6 0 3.948884 -0.565540 0.491426 25 6 0 -2.665730 3.762734 -0.326369 26 6 0 5.113798 -0.522388 1.273549 27 6 0 4.033895 -0.212408 -0.863967 28 6 0 6.325757 -0.139143 0.723657 29 6 0 5.240907 0.172465 -1.425755 30 6 0 6.396836 0.211537 -0.633228 31 6 0 7.644714 0.607280 -1.205071 32 1 0 -1.527023 -2.012004 1.020941 33 1 0 -0.380173 1.026619 1.182531 34 1 0 -1.859343 0.401262 1.947633 35 1 0 -0.152177 -2.100476 -1.710763 36 1 0 -1.796829 -2.677936 -1.370264 37 1 0 -0.403904 -3.479686 -0.623587 38 1 0 -1.072270 1.245565 -1.315145 39 1 0 -2.815616 0.095761 -2.522170 40 1 0 -5.989074 -1.482724 0.934797 41 1 0 -5.210864 -0.286087 -3.121978 42 1 0 -3.535578 2.282898 2.315574 43 1 0 3.087329 -1.361016 3.197082 44 1 0 -2.680035 4.529077 -1.089349 45 1 0 5.080867 -0.791313 2.324043 46 1 0 3.135469 -0.244170 -1.469739 47 1 0 7.219356 -0.109985 1.337877 48 1 0 5.294635 0.443589 -2.474822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753077 4.678898 0.000000 4 O 4.610993 4.273457 6.297562 0.000000 5 N 5.075890 3.634011 6.201279 2.932834 0.000000 6 N 2.562361 5.336741 8.722130 3.130655 4.811943 7 N 5.930636 4.755771 6.548547 2.772492 1.351441 8 N 7.156451 5.002135 6.401261 4.786121 2.189802 9 N 9.352683 12.862728 15.805480 9.564844 11.111395 10 C 3.861502 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392956 3.841117 12 C 3.672568 2.969966 6.386110 2.407773 1.449835 13 C 5.017652 2.372189 4.139045 2.420111 2.919235 14 C 3.916186 4.081844 6.380758 2.822743 5.029233 15 C 1.749954 4.146144 7.839992 3.023753 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484741 17 C 6.259407 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260483 9.980078 4.400978 5.660130 19 C 6.536704 2.333958 2.345283 4.868691 4.524245 20 C 7.405274 4.111171 2.355564 4.136314 4.661204 21 C 5.959248 3.843805 6.111068 4.205489 1.342025 22 C 1.711993 6.008947 10.154289 5.140491 5.872904 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641562 11.141223 5.201014 6.619035 25 C 7.072770 5.396006 6.623950 4.017268 2.090255 26 C 4.702401 8.717186 12.437693 6.551337 7.703724 27 C 4.977180 8.087710 11.095691 4.948884 6.754440 28 C 6.077502 9.996695 13.545180 7.479531 8.732933 29 C 6.294683 9.450847 12.318416 6.117890 7.904565 30 C 6.767070 10.331977 13.496387 7.297655 8.827566 31 C 8.191640 11.723491 14.757417 8.524337 10.067857 32 H 2.767168 2.330545 6.076505 3.305045 4.107691 33 H 3.270959 3.895895 7.443249 2.596929 2.072904 34 H 3.416313 2.313923 6.347232 3.356059 2.059650 35 H 4.384985 4.944192 6.934355 2.537873 5.198583 36 H 4.784395 3.888614 5.443969 3.110527 5.176050 37 H 3.821430 4.585674 7.064954 3.851814 5.940625 38 H 5.208231 4.606877 6.390208 0.977354 2.436890 39 H 6.469714 4.494322 4.497744 2.325163 3.851439 40 H 6.938240 2.570356 2.609896 5.841447 5.229047 41 H 8.360961 5.195101 2.599138 4.755746 5.453890 42 H 5.866786 3.475223 6.139353 4.881651 2.131616 43 H 2.446110 6.819363 11.113545 6.186064 6.699446 44 H 8.005929 6.396882 7.120190 4.610764 3.131548 45 H 4.433122 8.677427 12.667077 7.032742 7.909872 46 H 4.909749 7.484014 10.182915 4.050014 6.147838 47 H 6.775520 10.845033 14.532559 8.508613 9.613444 48 H 7.118559 9.938839 12.446172 6.288851 8.243960 6 7 8 9 10 6 N 0.000000 7 N 5.089239 0.000000 8 N 6.961708 2.254287 0.000000 9 N 7.613557 10.717830 12.704579 0.000000 10 C 3.235831 2.974535 4.501509 10.399051 0.000000 11 C 2.497226 4.452114 5.944580 10.053886 1.562113 12 C 3.588031 2.428959 3.609080 10.453686 1.547259 13 C 4.676169 3.424831 4.416697 11.841548 1.535095 14 C 3.026047 5.383575 7.029997 10.099479 2.553919 15 C 1.299030 4.887173 6.495397 8.873541 2.558842 16 C 5.525236 4.317765 4.702992 12.939814 2.577683 17 C 5.504728 3.703612 4.731824 12.237010 2.548758 18 C 1.377612 5.989433 7.754278 6.865815 4.444632 19 C 6.855706 5.240302 5.255675 14.236525 3.867899 20 C 6.839808 4.733166 5.278844 13.590118 3.844844 21 C 6.058173 2.198941 1.324473 12.296589 3.606685 22 C 2.315172 6.471026 7.940641 7.774610 4.816439 23 C 7.399810 5.388307 5.502413 14.509318 4.332995 24 C 2.454827 6.710421 8.605296 5.395752 5.557510 25 C 6.398189 1.323693 1.353545 11.752808 4.127466 26 C 3.746105 7.844082 9.620873 4.833157 6.830039 27 C 2.830775 6.578408 8.656338 4.833733 5.641999 28 C 4.880666 8.714302 10.557632 3.511189 7.934392 29 C 4.216429 7.589604 9.682923 3.511438 6.933433 30 C 5.073958 8.604906 10.590863 2.591975 7.984611 31 C 6.468518 9.740863 11.732135 1.163404 9.303515 32 H 3.329299 4.966680 6.102423 10.940451 2.143383 33 H 2.968764 2.734493 4.159891 9.481189 2.160951 34 H 4.073059 3.303543 3.919835 11.137722 2.194401 35 H 2.799414 5.293311 7.178515 9.319592 2.833970 36 H 4.064462 5.510486 6.986905 11.066637 2.768336 37 H 3.257069 6.387259 7.988585 10.134616 3.502392 38 H 3.793049 1.917698 4.052204 9.744874 1.934180 39 H 5.279632 3.545863 4.959917 11.538315 2.710562 40 H 7.586505 6.078252 5.814404 15.074223 4.730545 41 H 7.581762 5.306433 5.862087 14.000441 4.714285 42 H 6.411728 3.228128 2.153186 12.902638 4.016867 43 H 3.359291 7.332802 8.684244 7.746475 5.836366 44 H 7.099490 2.103222 2.150451 11.912728 4.961056 45 H 4.111197 8.214897 9.827175 5.633539 7.107896 46 H 2.449448 5.890455 8.050254 5.652385 4.881833 47 H 5.847230 9.636914 11.397910 3.494361 8.904524 48 H 4.844672 7.767491 9.924463 3.495017 7.272405 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157752 3.105469 1.395976 3.815223 4.491030 17 C 3.574691 3.638352 1.397083 3.634875 4.922793 18 C 3.676229 4.457025 5.914971 4.280823 2.221021 19 C 4.438903 4.407592 2.451919 4.834899 5.829560 20 C 4.749090 4.804724 2.442775 4.687729 6.175823 21 C 4.909981 2.534010 3.634313 6.129022 5.439163 22 C 3.914231 4.585988 6.197328 4.757840 2.438782 23 C 5.074091 5.089160 2.798008 5.178677 6.532381 24 C 4.942848 5.583431 7.054609 5.333724 3.585148 25 C 5.644443 3.478974 4.239386 6.575099 6.147343 26 C 6.174340 6.688987 8.337937 6.626014 4.732209 27 C 5.223899 5.877266 7.086968 5.359058 4.123816 28 C 7.366373 7.826533 9.445901 7.698091 5.979930 29 C 6.586788 7.142489 8.357172 6.633790 5.509513 30 C 7.548998 8.030395 9.460046 7.706626 6.310262 31 C 8.923412 9.354813 10.760578 9.011822 7.720643 32 H 1.094147 2.815001 2.634658 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150027 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133592 35 H 2.167495 4.190909 3.542921 1.090969 2.748220 36 H 2.172176 4.239830 2.696334 1.092974 3.443051 37 H 2.164168 4.703084 4.011771 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787254 3.751528 39 H 3.766808 3.870739 2.131099 3.653955 4.951712 40 H 5.147911 5.092852 3.427756 5.608213 6.468629 41 H 5.633717 5.711318 3.427794 5.397116 7.034026 42 H 5.103219 2.873557 3.943591 6.408211 5.626196 43 H 4.947976 5.465533 7.199423 5.796797 3.498554 44 H 6.490817 4.462021 5.036973 7.289513 6.982585 45 H 6.362581 6.835269 8.594904 6.947832 4.863973 46 H 4.570997 5.314009 6.256749 4.578222 3.716739 47 H 8.305870 8.710974 10.422548 8.681299 6.876335 48 H 7.049164 7.596844 8.616425 6.950392 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647969 6.826226 0.000000 19 C 1.385340 2.783679 8.007079 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782007 4.309080 6.827814 4.543885 4.997720 22 C 6.662687 7.301182 1.373790 8.015563 8.567314 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925302 7.809832 1.470284 9.276097 9.178012 25 C 4.912318 4.342187 7.250782 5.585278 5.076640 26 C 9.127106 9.158247 2.511239 10.494063 10.524933 27 C 8.141680 7.607469 2.482774 9.440394 8.975659 28 C 10.326692 10.156562 3.780617 11.685564 11.535622 29 C 9.463160 8.776842 3.762802 10.745075 10.134855 30 C 10.483396 9.991470 4.273868 11.805624 11.364487 31 C 11.830093 11.210612 5.702421 13.137794 12.573781 32 H 2.737823 3.858828 4.307628 3.969755 4.826332 33 H 4.140021 4.492552 3.632078 5.471892 5.749144 34 H 2.893272 4.122076 4.798597 4.169405 5.116594 35 H 4.550976 3.846252 4.098330 5.569150 4.994349 36 H 3.348027 3.009737 5.347767 4.130024 3.849008 37 H 4.528139 4.636827 4.296957 5.490133 5.579952 38 H 4.022975 2.899902 4.938862 5.077743 4.220619 39 H 3.352777 1.084096 6.620209 3.867717 2.148203 40 H 2.152984 3.867064 8.657368 1.083441 3.411882 41 H 3.843460 2.165800 8.929841 3.401653 1.084155 42 H 3.715217 4.803162 7.102718 4.405627 5.371475 43 H 7.581473 8.341002 2.220580 8.923399 9.593662 44 H 5.798619 4.892385 7.953327 6.368248 5.533446 45 H 9.240187 9.540810 2.745885 10.611488 10.883319 46 H 7.392174 6.661602 2.670900 8.643615 8.015190 47 H 11.250883 11.180205 4.655769 12.619481 12.558909 48 H 9.811424 8.868696 4.630110 11.037450 10.191888 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078041 8.854814 0.000000 24 C 7.823662 2.538608 9.812090 0.000000 25 C 2.091004 7.662897 5.632888 7.947066 0.000000 26 C 8.830074 3.025594 11.106147 1.403782 9.024582 27 C 8.033673 3.778127 9.784127 1.403217 7.808696 28 C 9.876290 4.409580 12.213752 2.425958 9.857690 29 C 9.168293 4.960033 11.019576 2.426841 8.752919 30 C 10.034922 5.219180 12.180258 2.803777 9.738340 31 C 11.263851 6.624104 13.452018 4.232348 10.818238 32 H 4.950261 4.211276 4.844387 5.688426 6.038170 33 H 3.198202 3.824859 6.132032 4.664047 3.871289 34 H 2.646796 4.614959 5.108079 6.065537 4.137734 35 H 6.410641 4.871332 5.727614 4.901466 6.527766 36 H 6.153620 5.781527 4.316175 6.398541 6.582320 37 H 7.009711 4.634099 5.932925 5.355583 7.593210 38 H 3.677139 5.671131 5.124484 5.635227 3.138938 39 H 4.687762 7.285959 3.372922 7.434887 4.276763 40 H 5.058224 8.515235 2.162735 9.990035 6.336402 41 H 5.779344 9.439987 2.145526 9.850673 5.539502 42 H 1.081145 6.945169 5.175799 8.213299 3.150622 43 H 7.614977 1.080595 9.826210 2.948836 8.471436 44 H 3.136752 8.480543 6.223369 8.508615 1.081491 45 H 8.948228 2.727841 11.342759 2.165836 9.368768 46 H 7.467949 4.044526 8.888575 2.147345 7.142583 47 H 10.706114 5.068218 13.198758 3.408811 10.746283 48 H 9.523292 5.902199 11.179734 3.409988 8.888194 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141272 8.078498 7.520844 8.394518 33 H 5.708890 5.020691 6.821955 6.255340 7.063228 34 H 7.066273 6.558348 8.293734 7.864200 8.652244 35 H 6.255156 4.669589 7.192834 5.859423 7.028233 36 H 7.706679 6.350787 8.763925 7.593259 8.719428 37 H 6.541389 5.516062 7.632996 6.770936 7.737912 38 H 6.935015 5.329368 7.797751 6.404684 7.571113 39 H 8.812786 7.054106 9.703364 8.131148 9.404827 40 H 11.149474 10.262025 12.389707 11.594150 12.599205 41 H 11.223865 9.516806 12.161584 10.598441 11.881927 42 H 9.152440 8.580965 10.278444 9.771293 10.565927 43 H 2.917165 4.325206 4.254200 5.325419 5.300664 44 H 9.583549 8.222489 10.304540 9.046245 10.061748 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383037 3.251862 0.000000 34 H 10.015443 2.606347 1.778875 0.000000 35 H 8.269171 3.059450 4.266364 4.749418 0.000000 36 H 9.998134 2.496823 4.716716 4.527009 1.776029 37 H 9.045533 2.473855 4.854834 4.877625 1.774130 38 H 8.741015 4.034334 2.601023 3.460932 3.492718 39 H 10.555327 4.319350 4.530197 4.581149 3.546230 40 H 13.958056 4.494158 6.149629 4.650797 6.438165 41 H 13.028374 5.806311 6.602088 6.116052 5.556424 42 H 11.840675 4.914932 3.580308 2.546704 6.846369 43 H 6.634976 5.143114 4.667204 5.397806 5.926900 44 H 11.045104 6.969110 4.766341 5.189957 7.122302 45 H 4.580832 6.844879 5.867784 7.051981 6.736343 46 H 4.596554 5.573828 4.583577 6.086310 3.783198 47 H 2.676188 8.956409 7.685626 9.113504 8.221664 48 H 2.676179 8.048932 6.776401 8.410666 6.060018 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822132 0.000000 39 H 3.171468 4.712196 2.412098 0.000000 40 H 4.931202 6.132743 6.056464 4.951067 0.000000 41 H 4.521623 6.288711 4.768497 2.498557 4.300578 42 H 6.420166 7.187032 4.508444 5.357769 4.701712 43 H 6.815419 5.592404 6.667588 8.347264 9.354883 44 H 7.266361 8.338943 3.662969 4.661078 7.154624 45 H 8.031809 6.782226 7.433281 9.307370 11.178177 46 H 5.500971 4.869466 4.466349 6.052981 9.516990 47 H 9.758073 8.562495 8.810624 10.753742 13.285688 48 H 7.826419 7.161879 6.521157 8.117845 11.943964 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485514 7.610392 0.000000 44 H 5.807106 4.167826 9.291350 0.000000 45 H 11.654790 9.148442 2.249656 10.009466 0.000000 46 H 8.508403 8.075738 4.798842 7.533171 4.298456 47 H 13.207258 11.061211 4.700571 11.198672 2.451503 48 H 10.550675 10.212914 6.348173 9.066758 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622980 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3000827038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3195 2882. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000002995 -0.000002288 2 9 0.000000357 -0.000002315 -0.000000665 3 9 -0.000000289 0.000001410 -0.000000245 4 8 -0.000000242 0.000001671 0.000000621 5 7 -0.000000004 -0.000000513 0.000002822 6 7 0.000000034 -0.000000302 -0.000001256 7 7 -0.000000295 0.000000341 0.000003591 8 7 -0.000000060 -0.000001086 0.000005383 9 7 -0.000000374 0.000002412 0.000000040 10 6 -0.000000033 -0.000000176 0.000000226 11 6 0.000000077 -0.000000211 -0.000001760 12 6 0.000000140 -0.000001452 0.000001235 13 6 -0.000000082 0.000000468 -0.000000143 14 6 -0.000000082 0.000001095 -0.000002809 15 6 0.000000112 -0.000001180 -0.000001598 16 6 0.000000305 -0.000000756 -0.000000457 17 6 -0.000000183 0.000002002 0.000000437 18 6 0.000000352 -0.000001009 -0.000001336 19 6 -0.000000218 -0.000000479 -0.000000682 20 6 -0.000000334 0.000002323 0.000000271 21 6 -0.000000033 -0.000002198 0.000004045 22 6 0.000000483 -0.000002987 -0.000001858 23 6 0.000000086 0.000001114 -0.000000036 24 6 0.000000226 -0.000000472 -0.000001101 25 6 0.000000134 -0.000000056 0.000004984 26 6 0.000000200 -0.000001310 -0.000001472 27 6 -0.000000198 0.000001165 -0.000000557 28 6 -0.000000123 -0.000000696 -0.000000955 29 6 -0.000000215 0.000001984 -0.000000446 30 6 -0.000000022 0.000001054 -0.000000470 31 6 -0.000000092 0.000001863 -0.000000391 32 1 0.000000277 -0.000001432 -0.000002093 33 1 0.000000067 -0.000001449 0.000001418 34 1 0.000000232 -0.000002511 0.000000932 35 1 -0.000000173 0.000002064 -0.000002424 36 1 -0.000000090 0.000001551 -0.000002934 37 1 0.000000088 0.000000704 -0.000004135 38 1 -0.000000162 0.000001598 0.000001740 39 1 -0.000000424 0.000002912 0.000000661 40 1 0.000000253 -0.000001450 -0.000000775 41 1 -0.000000432 0.000003571 0.000000541 42 1 0.000000182 -0.000002990 0.000003520 43 1 0.000000549 -0.000003795 -0.000002053 44 1 -0.000000420 0.000001258 0.000006048 45 1 0.000000373 -0.000002678 -0.000001613 46 1 -0.000000207 0.000001970 -0.000000702 47 1 0.000000221 -0.000001333 -0.000001084 48 1 -0.000000382 0.000003301 -0.000000176 ------------------------------------------------------------------- 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 0.000000278 RMS 0.000000076 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 53 DE= -2.96D-11 DEPred=-1.21D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00206 0.00321 0.00359 0.00481 Eigenvalues --- 0.00543 0.00979 0.01161 0.01384 0.01496 Eigenvalues --- 0.01788 0.01833 0.01929 0.02043 0.02063 Eigenvalues --- 0.02127 0.02139 0.02154 0.02165 0.02175 Eigenvalues --- 0.02182 0.02188 0.02202 0.02215 0.02230 Eigenvalues --- 0.02236 0.02260 0.02267 0.02281 0.02443 Eigenvalues --- 0.02504 0.02535 0.02975 0.03064 0.03866 Eigenvalues --- 0.04740 0.04915 0.05082 0.05556 0.05599 Eigenvalues --- 0.05680 0.05703 0.05838 0.06238 0.06520 Eigenvalues --- 0.06915 0.07955 0.08879 0.09341 0.12353 Eigenvalues --- 0.14159 0.14824 0.15252 0.15953 0.15994 Eigenvalues --- 0.16002 0.16003 0.16011 0.16015 0.16037 Eigenvalues --- 0.16072 0.16101 0.16459 0.16743 0.17244 Eigenvalues --- 0.17863 0.18602 0.19769 0.21152 0.22079 Eigenvalues --- 0.22610 0.22755 0.23050 0.23623 0.24076 Eigenvalues --- 0.24212 0.24285 0.24658 0.24941 0.25020 Eigenvalues --- 0.25078 0.25734 0.25875 0.26477 0.26924 Eigenvalues --- 0.27606 0.28397 0.29388 0.30586 0.31667 Eigenvalues --- 0.32438 0.33214 0.34037 0.34448 0.34505 Eigenvalues --- 0.34536 0.34579 0.34820 0.34876 0.35216 Eigenvalues --- 0.35401 0.35436 0.35467 0.35495 0.35508 Eigenvalues --- 0.35555 0.35629 0.35925 0.36056 0.36425 Eigenvalues --- 0.38160 0.41234 0.41449 0.42196 0.42531 Eigenvalues --- 0.42973 0.43723 0.44389 0.45797 0.46367 Eigenvalues --- 0.46472 0.46902 0.47304 0.47589 0.47788 Eigenvalues --- 0.48014 0.48578 0.49862 0.50615 0.52009 Eigenvalues --- 0.53066 0.54582 0.56037 0.56854 0.61177 Eigenvalues --- 0.64471 0.67317 1.27144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.87788298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28419 0.71581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -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 0.000288 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.875023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714489 2.562703 2 9 0 -3.569191 -1.142775 1.731901 3 9 0 -7.010336 -1.112189 -1.438222 4 8 0 -0.873558 0.290286 -1.258471 5 7 0 -2.130728 2.040710 0.730762 6 7 0 1.550279 -1.017718 0.229859 7 7 0 -1.823387 2.743149 -0.382124 8 7 0 -3.484808 3.761548 0.751168 9 7 0 8.660973 0.929632 -1.670692 10 6 0 -1.561304 -0.209808 -0.138795 11 6 0 -0.886711 -1.562257 0.256175 12 6 0 -1.438155 0.801594 1.025641 13 6 0 -3.038209 -0.457600 -0.476238 14 6 0 -0.805305 -2.513686 -0.940738 15 6 0 0.478426 -1.383325 0.866208 16 6 0 -3.968980 -0.907497 0.461849 17 6 0 -3.519358 -0.242473 -1.770091 18 6 0 2.652171 -0.968549 1.055225 19 6 0 -5.304168 -1.134894 0.170762 20 6 0 -4.850995 -0.456602 -2.113600 21 6 0 -3.122168 2.659635 1.390314 22 6 0 2.404220 -1.316020 2.361014 23 6 0 -5.722412 -0.899788 -1.130742 24 6 0 3.948881 -0.565542 0.491432 25 6 0 -2.665717 3.762727 -0.326410 26 6 0 5.113811 -0.522461 1.273535 27 6 0 4.033873 -0.212331 -0.863941 28 6 0 6.325766 -0.139205 0.723644 29 6 0 5.240882 0.172554 -1.425729 30 6 0 6.396826 0.211557 -0.633221 31 6 0 7.644702 0.607313 -1.205063 32 1 0 -1.527026 -2.012002 1.020953 33 1 0 -0.380165 1.026621 1.182516 34 1 0 -1.859336 0.401275 1.947626 35 1 0 -0.152183 -2.100498 -1.710751 36 1 0 -1.796835 -2.677953 -1.370246 37 1 0 -0.403911 -3.479699 -0.623565 38 1 0 -1.072264 1.245547 -1.315160 39 1 0 -2.815617 0.095737 -2.522173 40 1 0 -5.989074 -1.482705 0.934814 41 1 0 -5.210867 -0.286108 -3.121973 42 1 0 -3.535563 2.282923 2.315553 43 1 0 3.087331 -1.361027 3.197087 44 1 0 -2.680021 4.529061 -1.089397 45 1 0 5.080895 -0.791456 2.324012 46 1 0 3.135436 -0.244038 -1.469699 47 1 0 7.219378 -0.110103 1.337848 48 1 0 5.294596 0.443742 -2.474780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.611000 4.273457 6.297563 0.000000 5 N 5.075904 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336736 8.722130 3.130652 4.811933 7 N 5.930650 4.755769 6.548543 2.772489 1.351442 8 N 7.156465 5.002134 6.401258 4.786119 2.189802 9 N 9.352683 12.862715 15.805474 9.564829 11.111358 10 C 3.861508 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369640 2.392956 3.841117 12 C 3.672580 2.969965 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916180 4.081845 6.380759 2.822742 5.029233 15 C 1.749954 4.146142 7.839991 3.023755 4.306977 16 C 5.229514 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260479 9.980078 4.400979 5.660127 19 C 6.536704 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661203 21 C 5.959262 3.843805 6.111066 4.205487 1.342025 22 C 1.711993 6.008946 10.154289 5.140497 5.872913 23 C 7.497791 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641556 11.141222 5.201011 6.619024 25 C 7.072784 5.396004 6.623946 4.017265 2.090255 26 C 4.702402 8.717191 12.437698 6.551351 7.703752 27 C 4.977178 8.087689 11.095679 4.948854 6.754375 28 C 6.077503 9.996696 13.545183 7.479539 8.732948 29 C 6.294682 9.450826 12.318403 6.117860 7.904498 30 C 6.767070 10.331966 13.496382 7.297645 8.827538 31 C 8.191640 11.723479 14.757411 8.524324 10.067824 32 H 2.767167 2.330545 6.076503 3.305045 4.107693 33 H 3.270975 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313922 6.347231 3.356059 2.059650 35 H 4.384982 4.944192 6.934356 2.537871 5.198580 36 H 4.784390 3.888616 5.443972 3.110527 5.176051 37 H 3.821421 4.585677 7.064957 3.851813 5.940625 38 H 5.208241 4.606877 6.390209 0.977354 2.436889 39 H 6.469718 4.494322 4.497744 2.325164 3.851439 40 H 6.938239 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453889 42 H 5.866800 3.475224 6.139353 4.881651 2.131617 43 H 2.446111 6.819361 11.113545 6.186071 6.699456 44 H 8.005944 6.396880 7.120184 4.610760 3.131548 45 H 4.433123 8.677443 12.667089 7.032771 7.909938 46 H 4.909747 7.483983 10.182896 4.049957 6.147730 47 H 6.775522 10.845041 14.532567 8.508630 9.613481 48 H 7.118558 9.938809 12.446153 6.288805 8.243861 6 7 8 9 10 6 N 0.000000 7 N 5.089231 0.000000 8 N 6.961699 2.254286 0.000000 9 N 7.613556 10.717792 12.704532 0.000000 10 C 3.235827 2.974533 4.501508 10.399037 0.000000 11 C 2.497226 4.452112 5.944579 10.053885 1.562112 12 C 3.588022 2.428959 3.609080 10.453659 1.547259 13 C 4.676166 3.424828 4.416695 11.841537 1.535095 14 C 3.026052 5.383572 7.029996 10.099490 2.553918 15 C 1.299030 4.887173 6.495397 8.873540 2.558842 16 C 5.525233 4.317763 4.702990 12.939803 2.577683 17 C 5.504728 3.703608 4.731821 12.237000 2.548759 18 C 1.377612 5.989432 7.754275 6.865815 4.444631 19 C 6.855704 5.240299 5.255672 14.236516 3.867899 20 C 6.839807 4.733162 5.278840 13.590110 3.844845 21 C 6.058164 2.198941 1.324473 12.296547 3.606685 22 C 2.315172 6.471037 7.940651 7.774610 4.816443 23 C 7.399809 5.388303 5.502410 14.509310 4.332995 24 C 2.454827 6.710411 8.605283 5.395752 5.557506 25 C 6.398181 1.323693 1.353545 11.752762 4.127464 26 C 3.746104 7.844115 9.620907 4.833157 6.830050 27 C 2.830775 6.578336 8.656261 4.833733 5.641972 28 C 4.880665 8.714321 10.557651 3.511189 7.934398 29 C 4.216428 7.589530 9.682841 3.511438 6.933407 30 C 5.073957 8.604877 10.590829 2.591976 7.984600 31 C 6.468517 9.740828 11.732093 1.163403 9.303502 32 H 3.329300 4.966680 6.102424 10.940452 2.143384 33 H 2.968753 2.734494 4.159891 9.481159 2.160950 34 H 4.073051 3.303544 3.919835 11.137697 2.194402 35 H 2.799421 5.293306 7.178511 9.319603 2.833969 36 H 4.064467 5.510484 6.986904 11.066647 2.768336 37 H 3.257075 6.387256 7.988584 10.134633 3.502392 38 H 3.793044 1.917694 4.052202 9.744850 1.934180 39 H 5.279632 3.545859 4.959914 11.538307 2.710563 40 H 7.586502 6.078249 5.814402 15.074213 4.730544 41 H 7.581763 5.306428 5.862083 14.000435 4.714285 42 H 6.411719 3.228129 2.153186 12.902598 4.016868 43 H 3.359291 7.332814 8.684256 7.746475 5.836371 44 H 7.099482 2.103222 2.150451 11.912680 4.961054 45 H 4.111195 8.214970 9.827256 5.633539 7.107921 46 H 2.449448 5.890334 8.050130 5.652385 4.881787 47 H 5.847229 9.636957 11.397958 3.494361 8.904537 48 H 4.844672 7.767378 9.924339 3.495017 7.272366 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815224 4.491029 17 C 3.574691 3.638351 1.397083 3.634875 4.922793 18 C 3.676229 4.457022 5.914970 4.280824 2.221021 19 C 4.438903 4.407591 2.451919 4.834901 5.829559 20 C 4.749090 4.804723 2.442775 4.687730 6.175824 21 C 4.909981 2.534010 3.634312 6.129022 5.439163 22 C 3.914231 4.585995 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178678 6.532381 24 C 4.942847 5.583421 7.054606 5.333728 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689008 8.337946 6.626003 4.732208 27 C 5.223898 5.877215 7.086947 5.359083 4.123815 28 C 7.366372 7.826543 9.445905 7.698084 5.979929 29 C 6.586788 7.142439 8.357151 6.633813 5.509512 30 C 7.548998 8.030373 9.460037 7.706634 6.310262 31 C 8.923411 9.354788 10.760567 9.011832 7.720642 32 H 1.094147 2.815002 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133591 35 H 2.167495 4.190907 3.542921 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718956 38 H 3.222931 2.410460 2.733028 3.787254 3.751530 39 H 3.766808 3.870739 2.131099 3.653954 4.951714 40 H 5.147910 5.092851 3.427756 5.608215 6.468627 41 H 5.633716 5.711318 3.427793 5.397117 7.034026 42 H 5.103220 2.873557 3.943592 6.408213 5.626196 43 H 4.947976 5.465540 7.199426 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982585 45 H 6.362579 6.835319 8.594924 6.947807 4.863973 46 H 4.570996 5.313925 6.256714 4.578268 3.716737 47 H 8.305868 8.711001 10.422560 8.681284 6.876334 48 H 7.049163 7.596771 8.616393 6.950428 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826227 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160947 2.425644 0.000000 21 C 3.782006 4.309078 6.827810 4.543884 4.997718 22 C 6.662687 7.301185 1.373790 8.015563 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809831 1.470284 9.276093 9.178011 25 C 4.912315 4.342183 7.250780 5.585275 5.076636 26 C 9.127112 9.158257 2.511239 10.494068 10.524941 27 C 8.141661 7.607452 2.482774 9.440379 8.975645 28 C 10.326694 10.156567 3.780616 11.685566 11.535627 29 C 9.463140 8.776824 3.762801 10.745059 10.134841 30 C 10.483387 9.991463 4.273868 11.805617 11.364482 31 C 11.830082 11.210603 5.702421 13.137785 12.573774 32 H 2.737822 3.858827 4.307628 3.969754 4.826330 33 H 4.140020 4.492552 3.632075 5.471892 5.749143 34 H 2.893271 4.122075 4.798593 4.169404 5.116594 35 H 4.550977 3.846251 4.098333 5.569151 4.994349 36 H 3.348029 3.009738 5.347769 4.130027 3.849009 37 H 4.528142 4.636827 4.296958 5.490136 5.579954 38 H 4.022975 2.899903 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657365 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715218 4.803163 7.102714 4.405628 5.371475 43 H 7.581474 8.341005 2.220580 8.923398 9.593665 44 H 5.798616 4.892379 7.953326 6.368244 5.533440 45 H 9.240204 9.540830 2.745885 10.611503 10.883335 46 H 7.392143 6.661571 2.670899 8.643590 8.015165 47 H 11.250892 11.180217 4.655769 12.619488 12.558920 48 H 9.811395 8.868667 4.630109 11.037426 10.191864 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078039 8.854815 0.000000 24 C 7.823649 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632884 7.947055 0.000000 26 C 8.830103 3.025596 11.106153 1.403782 9.024617 27 C 8.033603 3.778126 9.784113 1.403217 7.808619 28 C 9.876306 4.409581 12.213756 2.425958 9.857710 29 C 9.168221 4.960033 11.019562 2.426841 8.752837 30 C 10.034891 5.219180 12.180252 2.803777 9.738307 31 C 11.263813 6.624105 13.452011 4.232348 10.818198 32 H 4.950262 4.211276 4.844386 5.688426 6.038170 33 H 3.198202 3.824869 6.132031 4.664034 3.871289 34 H 2.646797 4.614965 5.108078 6.065527 4.137735 35 H 6.410639 4.871332 5.727614 4.901472 6.527761 36 H 6.153621 5.781524 4.316177 6.398545 6.582318 37 H 7.009712 4.634093 5.932927 5.355588 7.593208 38 H 3.677138 5.671139 5.124485 5.635221 3.138935 39 H 4.687761 7.285964 3.372922 7.434887 4.276758 40 H 5.058222 8.515233 2.162735 9.990031 6.336398 41 H 5.779342 9.439990 2.145526 9.850673 5.539497 42 H 1.081145 6.945176 5.175799 8.213286 3.150622 43 H 7.614987 1.080595 9.826210 2.948836 8.471449 44 H 3.136752 8.480555 6.223363 8.508604 1.081491 45 H 8.948300 2.727843 11.342773 2.165836 9.368849 46 H 7.467838 4.044525 8.888552 2.147345 7.142454 47 H 10.706156 5.068220 13.198767 3.408811 10.746332 48 H 9.523185 5.902198 11.179712 3.409988 8.888067 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141273 8.078496 7.520845 8.394518 33 H 5.708915 5.020629 6.821967 6.255281 7.063203 34 H 7.066291 6.558303 8.293742 7.864155 8.652224 35 H 6.255146 4.669617 7.192828 5.859450 7.028242 36 H 7.706669 6.350810 8.763919 7.593282 8.719436 37 H 6.541368 5.516104 7.632983 6.770975 7.737925 38 H 6.935036 5.329319 7.797763 6.404635 7.571095 39 H 8.812798 7.054088 9.703372 8.131130 9.404822 40 H 11.149477 10.262009 12.389708 11.594134 12.599197 41 H 11.223873 9.516794 12.161590 10.598428 11.881923 42 H 9.152467 8.580900 10.278458 9.771225 10.565897 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583588 8.222409 10.304564 9.046158 10.061715 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383009 3.251864 0.000000 34 H 10.015420 2.606349 1.778875 0.000000 35 H 8.269182 3.059450 4.266362 4.749417 0.000000 36 H 9.998143 2.496822 4.716716 4.527011 1.776029 37 H 9.045549 2.473856 4.854834 4.877627 1.774130 38 H 8.740992 4.034335 2.601022 3.460932 3.492716 39 H 10.555319 4.319349 4.530198 4.581149 3.546229 40 H 13.958047 4.494157 6.149628 4.650796 6.438166 41 H 13.028369 5.806310 6.602088 6.116052 5.556424 42 H 11.840639 4.914935 3.580308 2.546705 6.846369 43 H 6.634977 5.143113 4.667214 5.397812 5.926900 44 H 11.045062 6.969109 4.766342 5.189957 7.122297 45 H 4.580833 6.844875 5.867845 7.052027 6.736321 46 H 4.596554 5.573831 4.583478 6.086237 3.783250 47 H 2.676188 8.956406 7.685657 9.113527 8.221650 48 H 2.676179 8.048935 6.776317 8.410602 6.060057 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990225 4.822132 0.000000 39 H 3.171468 4.712195 2.412100 0.000000 40 H 4.931205 6.132746 6.056465 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420169 7.187035 4.508444 5.357769 4.701713 43 H 6.815417 5.592399 6.667596 8.347269 9.354881 44 H 7.266357 8.338940 3.662966 4.661072 7.154620 45 H 8.031786 6.782179 7.433325 9.307391 11.178189 46 H 5.501011 4.869539 4.466261 6.052948 9.516966 47 H 9.758059 8.562467 8.810650 10.753755 13.285694 48 H 7.826453 7.161938 6.521082 8.117814 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485517 7.610401 0.000000 44 H 5.807099 4.167826 9.291364 0.000000 45 H 11.654806 9.148510 2.249660 10.009551 0.000000 46 H 8.508381 8.075636 4.798840 7.533038 4.298456 47 H 13.207269 11.061249 4.700574 11.198726 2.451503 48 H 10.550653 10.212815 6.348172 9.066622 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007073627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2516 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000463 -0.000003216 -0.000002154 2 9 0.000000312 -0.000002312 -0.000000756 3 9 -0.000000190 0.000001413 -0.000000219 4 8 -0.000000197 0.000001455 0.000000577 5 7 -0.000000162 -0.000000964 0.000003034 6 7 0.000000083 -0.000000294 -0.000001368 7 7 -0.000000050 0.000000342 0.000003737 8 7 -0.000000082 -0.000001156 0.000005395 9 7 -0.000000289 0.000002426 -0.000000027 10 6 -0.000000009 0.000000053 0.000000124 11 6 0.000000053 -0.000000333 -0.000001684 12 6 0.000000121 -0.000001373 0.000001311 13 6 -0.000000103 0.000000413 -0.000000047 14 6 -0.000000011 0.000001076 -0.000002876 15 6 0.000000195 -0.000000998 -0.000001617 16 6 0.000000121 -0.000000773 -0.000000455 17 6 -0.000000201 0.000001983 0.000000405 18 6 0.000000158 -0.000001220 -0.000001475 19 6 0.000000099 -0.000000483 -0.000000469 20 6 -0.000000299 0.000002350 0.000000252 21 6 0.000000148 -0.000001898 0.000003821 22 6 0.000000399 -0.000002782 -0.000001794 23 6 -0.000000127 0.000001102 -0.000000134 24 6 0.000000112 -0.000000443 -0.000001180 25 6 -0.000000265 0.000000228 0.000005077 26 6 0.000000256 -0.000001336 -0.000001257 27 6 -0.000000091 0.000001243 -0.000000832 28 6 0.000000107 -0.000000608 -0.000000990 29 6 -0.000000194 0.000001949 -0.000000407 30 6 -0.000000097 0.000001076 -0.000000630 31 6 -0.000000276 0.000001796 -0.000000223 32 1 0.000000261 -0.000001355 -0.000002131 33 1 0.000000109 -0.000001488 0.000001438 34 1 0.000000278 -0.000002486 0.000000855 35 1 -0.000000163 0.000002067 -0.000002433 36 1 -0.000000062 0.000001577 -0.000002901 37 1 0.000000066 0.000000725 -0.000004106 38 1 -0.000000244 0.000001560 0.000001786 39 1 -0.000000380 0.000002939 0.000000653 40 1 0.000000203 -0.000001454 -0.000000822 41 1 -0.000000459 0.000003574 0.000000516 42 1 0.000000253 -0.000002999 0.000003391 43 1 0.000000527 -0.000003806 -0.000002012 44 1 -0.000000372 0.000001211 0.000006050 45 1 0.000000401 -0.000002628 -0.000001596 46 1 -0.000000203 0.000001914 -0.000000635 47 1 0.000000195 -0.000001325 -0.000001073 48 1 -0.000000393 0.000003255 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 54 DE= 9.09D-12 DEPred=-2.88D-11 R=-3.16D-01 Trust test=-3.16D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00250 0.00298 0.00385 0.00451 Eigenvalues --- 0.00518 0.00991 0.01168 0.01378 0.01496 Eigenvalues --- 0.01789 0.01834 0.01930 0.02044 0.02064 Eigenvalues --- 0.02127 0.02138 0.02153 0.02166 0.02174 Eigenvalues --- 0.02183 0.02186 0.02201 0.02218 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02450 Eigenvalues --- 0.02504 0.02539 0.02864 0.02974 0.03861 Eigenvalues --- 0.04774 0.04922 0.05206 0.05568 0.05596 Eigenvalues --- 0.05682 0.05736 0.05864 0.06225 0.06561 Eigenvalues --- 0.06931 0.08041 0.08862 0.09323 0.12265 Eigenvalues --- 0.13913 0.14677 0.15256 0.15946 0.15992 Eigenvalues --- 0.16002 0.16003 0.16010 0.16015 0.16037 Eigenvalues --- 0.16056 0.16103 0.16395 0.16921 0.17260 Eigenvalues --- 0.17820 0.18658 0.19939 0.21029 0.22058 Eigenvalues --- 0.22586 0.22690 0.23101 0.23554 0.23982 Eigenvalues --- 0.24205 0.24236 0.24642 0.24947 0.25024 Eigenvalues --- 0.25055 0.25719 0.25886 0.26494 0.27028 Eigenvalues --- 0.27643 0.28423 0.29390 0.30546 0.31694 Eigenvalues --- 0.32461 0.33297 0.33840 0.34447 0.34485 Eigenvalues --- 0.34532 0.34582 0.34846 0.34877 0.35198 Eigenvalues --- 0.35400 0.35431 0.35453 0.35479 0.35511 Eigenvalues --- 0.35542 0.35616 0.35930 0.36039 0.36478 Eigenvalues --- 0.38233 0.41273 0.41412 0.42238 0.42477 Eigenvalues --- 0.43024 0.43700 0.44345 0.45380 0.46169 Eigenvalues --- 0.46376 0.46911 0.47253 0.47576 0.47669 Eigenvalues --- 0.47908 0.48552 0.49823 0.50562 0.52051 Eigenvalues --- 0.52963 0.54623 0.56110 0.56861 0.61306 Eigenvalues --- 0.64624 0.67002 1.27470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.48633443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62570 0.37430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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-0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 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0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92769 -0.00000 -0.00000 0.00001 0.00001 1.92769 D64 -1.24524 -0.00000 -0.00000 0.00001 0.00001 -1.24523 D65 -2.17225 -0.00000 -0.00000 0.00001 0.00001 -2.17224 D66 0.93801 0.00000 -0.00000 0.00001 0.00001 0.93802 D67 -0.11003 -0.00000 -0.00000 0.00001 0.00001 -0.11003 D68 3.00023 0.00000 -0.00000 0.00001 0.00001 3.00024 D69 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 -0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 -0.00000 -0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11818 -0.00000 -0.00002 -0.00000 -0.00003 -3.11821 D90 0.02376 -0.00000 -0.00002 -0.00000 -0.00003 0.02373 D91 0.02250 -0.00000 -0.00002 -0.00000 -0.00003 0.02247 D92 -3.11875 -0.00000 -0.00002 -0.00000 -0.00003 -3.11877 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.730585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714511 2.562692 2 9 0 -3.569186 -1.142772 1.731903 3 9 0 -7.010344 -1.112176 -1.438205 4 8 0 -0.873560 0.290281 -1.258480 5 7 0 -2.130718 2.040708 0.730759 6 7 0 1.550278 -1.017723 0.229854 7 7 0 -1.823382 2.743144 -0.382130 8 7 0 -3.484791 3.761551 0.751173 9 7 0 8.660970 0.929653 -1.670678 10 6 0 -1.561303 -0.209812 -0.138802 11 6 0 -0.886713 -1.562263 0.256166 12 6 0 -1.438147 0.801589 1.025634 13 6 0 -3.038211 -0.457601 -0.476238 14 6 0 -0.805308 -2.513689 -0.940749 15 6 0 0.478424 -1.383335 0.866200 16 6 0 -3.968979 -0.907494 0.461853 17 6 0 -3.519365 -0.242472 -1.770090 18 6 0 2.652169 -0.968556 1.055222 19 6 0 -5.304169 -1.134886 0.170771 20 6 0 -4.851004 -0.456596 -2.113592 21 6 0 -3.122151 2.659637 1.390318 22 6 0 2.404217 -1.316037 2.361008 23 6 0 -5.722418 -0.899779 -1.130730 24 6 0 3.948878 -0.565543 0.491433 25 6 0 -2.665708 3.762725 -0.326410 26 6 0 5.113801 -0.522436 1.273545 27 6 0 4.033877 -0.212352 -0.863945 28 6 0 6.325757 -0.139174 0.723657 29 6 0 5.240886 0.172538 -1.425730 30 6 0 6.396823 0.211567 -0.633213 31 6 0 7.644698 0.607329 -1.205052 32 1 0 -1.527028 -2.012008 1.020943 33 1 0 -0.380156 1.026613 1.182505 34 1 0 -1.859325 0.401271 1.947621 35 1 0 -0.152185 -2.100502 -1.710761 36 1 0 -1.796839 -2.677953 -1.370258 37 1 0 -0.403916 -3.479704 -0.623578 38 1 0 -1.072264 1.245542 -1.315169 39 1 0 -2.815626 0.095736 -2.522175 40 1 0 -5.989073 -1.482694 0.934827 41 1 0 -5.210880 -0.286101 -3.121964 42 1 0 -3.535541 2.282927 2.315560 43 1 0 3.087327 -1.361051 3.197081 44 1 0 -2.680015 4.529059 -1.089399 45 1 0 5.080881 -0.791412 2.324026 46 1 0 3.135445 -0.244079 -1.469710 47 1 0 7.219363 -0.110051 1.337868 48 1 0 5.294604 0.443710 -2.474785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075909 3.634009 6.201276 2.932834 0.000000 6 N 2.562360 5.336731 8.722132 3.130655 4.811926 7 N 5.930658 4.755766 6.548539 2.772488 1.351442 8 N 7.156469 5.002133 6.401259 4.786120 2.189801 9 N 9.352683 12.862706 15.805480 9.564829 11.111339 10 C 3.861511 2.898541 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392957 3.841117 12 C 3.672584 2.969964 6.386108 2.407773 1.449835 13 C 5.017654 2.372189 4.139045 2.420112 2.919234 14 C 3.916178 4.081850 6.380766 2.822740 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260471 9.980078 4.400983 5.660119 19 C 6.536698 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661203 21 C 5.959264 3.843805 6.111068 4.205489 1.342025 22 C 1.711993 6.008937 10.154286 5.140503 5.872911 23 C 7.497787 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641547 11.141224 5.201014 6.619011 25 C 7.072791 5.396002 6.623942 4.017265 2.090255 26 C 4.702403 8.717177 12.437696 6.551348 7.703725 27 C 4.977179 8.087686 11.095687 4.948862 6.754376 28 C 6.077503 9.996682 13.545182 7.479536 8.732920 29 C 6.294682 9.450823 12.318412 6.117866 7.904495 30 C 6.767070 10.331958 13.496387 7.297646 8.827522 31 C 8.191641 11.723470 14.757416 8.524324 10.067805 32 H 2.767165 2.330545 6.076500 3.305045 4.107695 33 H 3.270984 3.895893 7.443247 2.596929 2.072903 34 H 3.416325 2.313920 6.347230 3.356059 2.059650 35 H 4.384980 4.944197 6.934366 2.537869 5.198580 36 H 4.784388 3.888624 5.443980 3.110522 5.176052 37 H 3.821416 4.585681 7.064962 3.851811 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325165 3.851440 40 H 6.938231 2.570356 2.609897 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866799 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819352 11.113540 6.186077 6.699455 44 H 8.005951 6.396877 7.120179 4.610760 3.131548 45 H 4.433124 8.677426 12.667083 7.032765 7.909903 46 H 4.909747 7.483986 10.182908 4.049973 6.147746 47 H 6.775522 10.845024 14.532563 8.508624 9.613446 48 H 7.118558 9.938809 12.446166 6.288815 8.243866 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961691 2.254287 0.000000 9 N 7.613556 10.717777 12.704507 0.000000 10 C 3.235825 2.974532 4.501509 10.399033 0.000000 11 C 2.497227 4.452111 5.944580 10.053886 1.562112 12 C 3.588014 2.428959 3.609079 10.453643 1.547259 13 C 4.676166 3.424825 4.416697 11.841536 1.535095 14 C 3.026056 5.383570 7.029997 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317760 4.702991 12.939799 2.577683 17 C 5.504731 3.703605 4.731824 12.237006 2.548759 18 C 1.377612 5.989429 7.754265 6.865815 4.444630 19 C 6.855703 5.240295 5.255673 14.236515 3.867899 20 C 6.839811 4.733159 5.278843 13.590118 3.844845 21 C 6.058155 2.198942 1.324473 12.296523 3.606686 22 C 2.315172 6.471039 7.940647 7.774611 4.816444 23 C 7.399811 5.388299 5.502411 14.509314 4.332995 24 C 2.454827 6.710403 8.605268 5.395752 5.557503 25 C 6.398175 1.323693 1.353545 11.752743 4.127464 26 C 3.746105 7.844092 9.620873 4.833157 6.830043 27 C 2.830775 6.578342 8.656262 4.833733 5.641975 28 C 4.880665 8.714298 10.557616 3.511189 7.934390 29 C 4.216428 7.589532 9.682838 3.511438 6.933409 30 C 5.073958 8.604865 10.590808 2.591975 7.984597 31 C 6.468517 9.740814 11.732070 1.163403 9.303498 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968742 2.734495 4.159890 9.481139 2.160950 34 H 4.073041 3.303543 3.919835 11.137678 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510481 6.986907 11.066654 2.768336 37 H 3.257081 6.387254 7.988586 10.134644 3.502392 38 H 3.793045 1.917694 4.052203 9.744846 1.934180 39 H 5.279637 3.545858 4.959918 11.538315 2.710563 40 H 7.586500 6.078245 5.814401 15.074210 4.730544 41 H 7.581768 5.306426 5.862087 14.000446 4.714285 42 H 6.411709 3.228129 2.153186 12.902570 4.016871 43 H 3.359291 7.332819 8.684253 7.746476 5.836372 44 H 7.099478 2.103222 2.150451 11.912663 4.961053 45 H 4.111196 8.214938 9.827210 5.633538 7.107911 46 H 2.449448 5.890356 8.050150 5.652385 4.881796 47 H 5.847229 9.636926 11.397912 3.494361 8.904527 48 H 4.844671 7.767389 9.924347 3.495017 7.272371 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157751 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749090 4.804723 2.442775 4.687734 6.175825 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585992 6.197330 4.757838 2.438782 23 C 5.074091 5.089158 2.798008 5.178684 6.532380 24 C 4.942848 5.583409 7.054605 5.333733 3.585148 25 C 5.644441 3.478974 4.239382 6.575095 6.147343 26 C 6.174340 6.688985 8.337940 6.626013 4.732209 27 C 5.223898 5.877213 7.086952 5.359083 4.123815 28 C 7.366373 7.826521 9.445900 7.698095 5.979929 29 C 6.586788 7.142434 8.357156 6.633814 5.509512 30 C 7.548998 8.030359 9.460037 7.706640 6.310262 31 C 8.923411 9.354773 10.760567 9.011838 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465538 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362581 6.835290 8.594915 6.947821 4.863974 46 H 4.570996 5.313935 6.256724 4.578260 3.716737 47 H 8.305869 8.710973 10.422552 8.681297 6.876334 48 H 7.049163 7.596772 8.616401 6.950425 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782008 4.309082 6.827799 4.543886 4.997722 22 C 6.662682 7.301187 1.373790 8.015558 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809834 1.470284 9.276091 9.178015 25 C 4.912313 4.342183 7.250775 5.585272 5.076634 26 C 9.127104 9.158256 2.511240 10.494061 10.524941 27 C 8.141663 7.607461 2.482774 9.440382 8.975655 28 C 10.326686 10.156567 3.780616 11.685560 11.535628 29 C 9.463142 8.776834 3.762802 10.745062 10.134851 30 C 10.483384 9.991468 4.273868 11.805616 11.364488 31 C 11.830079 11.210608 5.702421 13.137784 12.573781 32 H 2.737820 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893270 4.122076 4.798581 4.169403 5.116594 35 H 4.550982 3.846257 4.098337 5.569159 4.994357 36 H 3.348037 3.009739 5.347771 4.130036 3.849013 37 H 4.528145 4.636828 4.296963 5.490141 5.579956 38 H 4.022975 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715223 4.803169 7.102700 4.405633 5.371481 43 H 7.581468 8.341006 2.220580 8.923392 9.593664 44 H 5.798613 4.892378 7.953324 6.368240 5.533437 45 H 9.240191 9.540825 2.745886 10.611491 10.883331 46 H 7.392151 6.661586 2.670899 8.643599 8.015180 47 H 11.250881 11.180215 4.655769 12.619479 12.558918 48 H 9.811400 8.868681 4.630109 11.037434 10.191878 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078041 8.854812 0.000000 24 C 7.823633 2.538609 9.812089 0.000000 25 C 2.091004 7.662909 5.632881 7.947045 0.000000 26 C 8.830070 3.025596 11.106150 1.403782 9.024590 27 C 8.033602 3.778126 9.784120 1.403217 7.808625 28 C 9.876272 4.409581 12.213754 2.425958 9.857682 29 C 9.168215 4.960034 11.019569 2.426841 8.752838 30 C 10.034869 5.219181 12.180255 2.803777 9.738292 31 C 11.263790 6.624105 13.452014 4.232348 10.818180 32 H 4.950265 4.211275 4.844383 5.688427 6.038170 33 H 3.198201 3.824868 6.132031 4.664020 3.871289 34 H 2.646796 4.614957 5.108078 6.065513 4.137734 35 H 6.410640 4.871332 5.727623 4.901477 6.527761 36 H 6.153625 5.781525 4.316185 6.398549 6.582317 37 H 7.009713 4.634093 5.932931 5.355596 7.593207 38 H 3.677140 5.671145 5.124485 5.635221 3.138936 39 H 4.687765 7.285968 3.372922 7.434893 4.276759 40 H 5.058222 8.515226 2.162735 9.990027 6.336395 41 H 5.779346 9.439991 2.145526 9.850680 5.539496 42 H 1.081145 6.945166 5.175805 8.213267 3.150622 43 H 7.614982 1.080595 9.826206 2.948837 8.471451 44 H 3.136753 8.480558 6.223359 8.508597 1.081491 45 H 8.948256 2.727844 11.342766 2.165836 9.368811 46 H 7.467853 4.044525 8.888564 2.147345 7.142478 47 H 10.706111 5.068220 13.198762 3.408811 10.746294 48 H 9.523189 5.902198 11.179724 3.409988 8.888079 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708889 5.020625 6.821940 6.255273 7.063185 34 H 7.066266 6.558298 8.293717 7.864147 8.652207 35 H 6.255157 4.669616 7.192838 5.859451 7.028249 36 H 7.706679 6.350810 8.763928 7.593283 8.719442 37 H 6.541385 5.516102 7.633000 6.770976 7.737935 38 H 6.935027 5.329328 7.797754 6.404641 7.571092 39 H 8.812800 7.054100 9.703375 8.131142 9.404829 40 H 11.149468 10.262011 12.389700 11.594136 12.599194 41 H 11.223876 9.516807 12.161594 10.598441 11.881933 42 H 9.152430 8.580895 10.278420 9.771216 10.565872 43 H 2.917168 4.325206 4.254202 5.325420 5.300665 44 H 9.583563 8.222418 10.304538 9.046163 10.061702 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382990 3.251867 0.000000 34 H 10.015402 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045560 2.473855 4.854832 4.877628 1.774130 38 H 8.740989 4.034335 2.601022 3.460933 3.492714 39 H 10.555327 4.319346 4.530198 4.581150 3.546233 40 H 13.958044 4.494155 6.149627 4.650794 6.438174 41 H 13.028379 5.806306 6.602088 6.116052 5.556432 42 H 11.840612 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667215 5.397805 5.926900 44 H 11.045047 6.969109 4.766343 5.189957 7.122295 45 H 4.580832 6.844877 5.867811 7.051995 6.736335 46 H 4.596554 5.573830 4.583487 6.086243 3.783242 47 H 2.676188 8.956408 7.685625 9.113497 8.221663 48 H 2.676179 8.048934 6.776315 8.410600 6.060054 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357775 4.701716 43 H 6.815416 5.592398 6.667603 8.347273 9.354872 44 H 7.266354 8.338939 3.662966 4.661072 7.154616 45 H 8.031800 6.782204 7.433311 9.307390 11.178176 46 H 5.501005 4.869526 4.466282 6.052966 9.516973 47 H 9.758071 8.562489 8.810636 10.753756 13.285682 48 H 7.826450 7.161933 6.521094 8.117830 11.943946 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610390 0.000000 44 H 5.807096 4.167826 9.291369 0.000000 45 H 11.654805 9.148462 2.249660 10.009515 0.000000 46 H 8.508398 8.075647 4.798841 7.533065 4.298456 47 H 13.207271 11.061201 4.700574 11.198689 2.451502 48 H 10.550671 10.212815 6.348173 9.066638 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009070864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1450 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2403 720. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000469 -0.000003109 -0.000002050 2 9 0.000000303 -0.000002342 -0.000000712 3 9 -0.000000108 0.000001426 -0.000000200 4 8 -0.000000208 0.000001451 0.000000628 5 7 0.000000138 -0.000001124 0.000002826 6 7 0.000000072 -0.000000152 -0.000001413 7 7 -0.000000340 0.000000425 0.000003853 8 7 -0.000000148 -0.000001037 0.000005198 9 7 -0.000000228 0.000002452 -0.000000053 10 6 -0.000000004 0.000000145 0.000000067 11 6 0.000000146 -0.000000433 -0.000001665 12 6 0.000000124 -0.000001343 0.000001343 13 6 -0.000000020 0.000000411 0.000000005 14 6 -0.000000018 0.000001105 -0.000002859 15 6 0.000000145 -0.000001113 -0.000001673 16 6 0.000000082 -0.000000751 -0.000000486 17 6 -0.000000279 0.000001982 0.000000327 18 6 0.000000264 -0.000001238 -0.000001427 19 6 0.000000094 -0.000000489 -0.000000458 20 6 -0.000000248 0.000002353 0.000000284 21 6 0.000000092 -0.000001855 0.000003864 22 6 0.000000403 -0.000002796 -0.000001904 23 6 -0.000000208 0.000001082 -0.000000187 24 6 0.000000126 -0.000000440 -0.000001138 25 6 -0.000000112 0.000000239 0.000005100 26 6 0.000000150 -0.000001363 -0.000001307 27 6 -0.000000153 0.000001204 -0.000000678 28 6 0.000000124 -0.000000621 -0.000000994 29 6 -0.000000222 0.000001992 -0.000000475 30 6 -0.000000036 0.000001058 -0.000000549 31 6 -0.000000309 0.000001775 -0.000000213 32 1 0.000000243 -0.000001335 -0.000002139 33 1 0.000000135 -0.000001513 0.000001438 34 1 0.000000277 -0.000002510 0.000000869 35 1 -0.000000152 0.000002072 -0.000002448 36 1 -0.000000081 0.000001579 -0.000002911 37 1 0.000000067 0.000000718 -0.000004094 38 1 -0.000000277 0.000001504 0.000001843 39 1 -0.000000373 0.000002948 0.000000652 40 1 0.000000197 -0.000001453 -0.000000829 41 1 -0.000000455 0.000003565 0.000000538 42 1 0.000000223 -0.000003060 0.000003468 43 1 0.000000537 -0.000003813 -0.000002029 44 1 -0.000000384 0.000001191 0.000006095 45 1 0.000000353 -0.000002656 -0.000001626 46 1 -0.000000214 0.000001933 -0.000000656 47 1 0.000000199 -0.000001336 -0.000001106 48 1 -0.000000385 0.000003267 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000025 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 55 DE= -1.36D-12 DEPred=-6.73D-12 R= 2.03D-01 Trust test= 2.03D-01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00222 0.00315 0.00345 0.00484 Eigenvalues --- 0.00535 0.00981 0.01166 0.01385 0.01496 Eigenvalues --- 0.01786 0.01814 0.01931 0.02043 0.02064 Eigenvalues --- 0.02127 0.02138 0.02154 0.02164 0.02174 Eigenvalues --- 0.02181 0.02187 0.02202 0.02217 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02444 Eigenvalues --- 0.02504 0.02549 0.02837 0.02973 0.03849 Eigenvalues --- 0.04766 0.04917 0.05136 0.05564 0.05598 Eigenvalues --- 0.05684 0.05732 0.05842 0.06224 0.06528 Eigenvalues --- 0.06930 0.07977 0.08879 0.09340 0.12360 Eigenvalues --- 0.13995 0.14786 0.15256 0.15950 0.15989 Eigenvalues --- 0.16002 0.16003 0.16010 0.16014 0.16029 Eigenvalues --- 0.16059 0.16102 0.16374 0.16768 0.17280 Eigenvalues --- 0.17864 0.18584 0.19724 0.21075 0.22079 Eigenvalues --- 0.22599 0.22738 0.23047 0.23642 0.24009 Eigenvalues --- 0.24170 0.24228 0.24642 0.24943 0.25023 Eigenvalues --- 0.25064 0.25653 0.25884 0.26480 0.26978 Eigenvalues --- 0.27631 0.28378 0.29395 0.30615 0.31691 Eigenvalues --- 0.32402 0.33342 0.33784 0.34446 0.34486 Eigenvalues --- 0.34530 0.34568 0.34759 0.34859 0.35207 Eigenvalues --- 0.35400 0.35441 0.35458 0.35482 0.35503 Eigenvalues --- 0.35548 0.35622 0.35917 0.36043 0.36416 Eigenvalues --- 0.38179 0.41207 0.41377 0.42222 0.42549 Eigenvalues --- 0.42974 0.43689 0.44344 0.45687 0.46096 Eigenvalues --- 0.46389 0.46881 0.47284 0.47581 0.47694 Eigenvalues --- 0.47959 0.48550 0.49792 0.50710 0.51969 Eigenvalues --- 0.53082 0.54660 0.56084 0.56750 0.61104 Eigenvalues --- 0.64465 0.67421 1.27166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.41156410D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65114 0.34886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 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0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 0.00000 2.21202 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25474 -0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 -0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 -0.00000 -0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 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0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000006 0.000004 NO Predicted change in Energy=-1.621461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714502 2.562697 2 9 0 -3.569189 -1.142774 1.731902 3 9 0 -7.010341 -1.112181 -1.438212 4 8 0 -0.873559 0.290283 -1.258476 5 7 0 -2.130722 2.040709 0.730761 6 7 0 1.550278 -1.017721 0.229856 7 7 0 -1.823384 2.743146 -0.382127 8 7 0 -3.484797 3.761550 0.751172 9 7 0 8.660971 0.929643 -1.670684 10 6 0 -1.561304 -0.209810 -0.138799 11 6 0 -0.886713 -1.562260 0.256169 12 6 0 -1.438150 0.801591 1.025637 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805307 -2.513688 -0.940745 15 6 0 0.478425 -1.383331 0.866203 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519362 -0.242473 -1.770090 18 6 0 2.652169 -0.968553 1.055223 19 6 0 -5.304169 -1.134889 0.170767 20 6 0 -4.851001 -0.456598 -2.113595 21 6 0 -3.122158 2.659636 1.390317 22 6 0 2.404218 -1.316030 2.361010 23 6 0 -5.722415 -0.899782 -1.130735 24 6 0 3.948879 -0.565542 0.491432 25 6 0 -2.665711 3.762727 -0.326409 26 6 0 5.113805 -0.522444 1.273541 27 6 0 4.033876 -0.212345 -0.863944 28 6 0 6.325760 -0.139185 0.723652 29 6 0 5.240885 0.172543 -1.425730 30 6 0 6.396825 0.211563 -0.633217 31 6 0 7.644700 0.607321 -1.205056 32 1 0 -1.527027 -2.012006 1.020947 33 1 0 -0.380160 1.026616 1.182510 34 1 0 -1.859330 0.401272 1.947623 35 1 0 -0.152183 -2.100500 -1.710757 36 1 0 -1.796837 -2.677953 -1.370254 37 1 0 -0.403914 -3.479702 -0.623573 38 1 0 -1.072264 1.245544 -1.315165 39 1 0 -2.815622 0.095736 -2.522174 40 1 0 -5.989073 -1.482699 0.934821 41 1 0 -5.210874 -0.286104 -3.121968 42 1 0 -3.535550 2.282925 2.315557 43 1 0 3.087329 -1.361041 3.197084 44 1 0 -2.680017 4.529061 -1.089397 45 1 0 5.080886 -0.791426 2.324021 46 1 0 3.135442 -0.244066 -1.469706 47 1 0 7.219368 -0.110069 1.337861 48 1 0 5.294602 0.443719 -2.474784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075906 3.634010 6.201277 2.932833 0.000000 6 N 2.562360 5.336733 8.722131 3.130654 4.811929 7 N 5.930654 4.755768 6.548541 2.772489 1.351441 8 N 7.156467 5.002134 6.401260 4.786120 2.189802 9 N 9.352683 12.862710 15.805477 9.564830 11.111347 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672582 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420111 2.919235 14 C 3.916179 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400981 5.660122 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959263 3.843805 6.111068 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140500 5.872911 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641551 11.141223 5.201012 6.619016 25 C 7.072788 5.396003 6.623945 4.017266 2.090255 26 C 4.702402 8.717183 12.437697 6.551348 7.703735 27 C 4.977179 8.087688 11.095684 4.948859 6.754376 28 C 6.077503 9.996688 13.545183 7.479537 8.732931 29 C 6.294682 9.450825 12.318409 6.117864 7.904497 30 C 6.767070 10.331962 13.496385 7.297645 8.827528 31 C 8.191640 11.723474 14.757414 8.524324 10.067813 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270980 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313921 6.347231 3.356059 2.059650 35 H 4.384980 4.944195 6.934362 2.537870 5.198580 36 H 4.784389 3.888621 5.443977 3.110524 5.176051 37 H 3.821418 4.585680 7.064960 3.851812 5.940625 38 H 5.208245 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866799 3.475226 6.139357 4.881652 2.131617 43 H 2.446111 6.819356 11.113542 6.186074 6.699455 44 H 8.005948 6.396879 7.120182 4.610761 3.131548 45 H 4.433123 8.677433 12.667085 7.032766 7.909915 46 H 4.909747 7.483985 10.182903 4.049967 6.147742 47 H 6.775521 10.845031 14.532564 8.508626 9.613459 48 H 7.118558 9.938810 12.446161 6.288812 8.243866 6 7 8 9 10 6 N 0.000000 7 N 5.089228 0.000000 8 N 6.961694 2.254286 0.000000 9 N 7.613556 10.717783 12.704517 0.000000 10 C 3.235826 2.974533 4.501509 10.399035 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588017 2.428959 3.609080 10.453650 1.547259 13 C 4.676166 3.424827 4.416697 11.841537 1.535095 14 C 3.026054 5.383571 7.029997 10.099493 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702991 12.939801 2.577683 17 C 5.504729 3.703607 4.731824 12.237003 2.548759 18 C 1.377612 5.989429 7.754268 6.865815 4.444630 19 C 6.855703 5.240297 5.255674 14.236516 3.867899 20 C 6.839809 4.733161 5.278843 13.590114 3.844845 21 C 6.058158 2.198942 1.324473 12.296533 3.606686 22 C 2.315172 6.471037 7.940648 7.774610 4.816443 23 C 7.399810 5.388301 5.502412 14.509312 4.332995 24 C 2.454827 6.710406 8.605274 5.395752 5.557504 25 C 6.398177 1.323693 1.353545 11.752751 4.127464 26 C 3.746105 7.844100 9.620885 4.833157 6.830045 27 C 2.830775 6.578341 8.656263 4.833733 5.641974 28 C 4.880665 8.714306 10.557629 3.511189 7.934393 29 C 4.216428 7.589532 9.682840 3.511438 6.933408 30 C 5.073957 8.604870 10.590816 2.591975 7.984598 31 C 6.468517 9.740820 11.732079 1.163403 9.303500 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968746 2.734494 4.159891 9.481148 2.160950 34 H 4.073045 3.303544 3.919835 11.137686 2.194402 35 H 2.799422 5.293305 7.178513 9.319606 2.833969 36 H 4.064468 5.510482 6.986906 11.066650 2.768336 37 H 3.257079 6.387255 7.988586 10.134639 3.502392 38 H 3.793044 1.917694 4.052203 9.744848 1.934180 39 H 5.279634 3.545859 4.959917 11.538311 2.710563 40 H 7.586501 6.078247 5.814402 15.074212 4.730544 41 H 7.581765 5.306428 5.862087 14.000441 4.714285 42 H 6.411713 3.228129 2.153186 12.902582 4.016870 43 H 3.359291 7.332816 8.684253 7.746475 5.836371 44 H 7.099479 2.103222 2.150451 11.912670 4.961054 45 H 4.111196 8.214949 9.827226 5.633539 7.107914 46 H 2.449448 5.890349 8.050144 5.652385 4.881793 47 H 5.847229 9.636937 11.397929 3.494361 8.904531 48 H 4.844671 7.767387 9.924346 3.495017 7.272370 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583414 7.054605 5.333731 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688994 8.337942 6.626009 4.732208 27 C 5.223898 5.877214 7.086950 5.359082 4.123815 28 C 7.366373 7.826529 9.445902 7.698090 5.979929 29 C 6.586788 7.142437 8.357154 6.633813 5.509512 30 C 7.548998 8.030365 9.460037 7.706637 6.310262 31 C 8.923411 9.354779 10.760567 9.011835 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608219 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465539 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835301 8.594918 6.947816 4.863973 46 H 4.570996 5.313932 6.256721 4.578262 3.716737 47 H 8.305869 8.710983 10.422554 8.681292 6.876334 48 H 7.049164 7.596773 8.616398 6.950426 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309081 6.827803 4.543886 4.997721 22 C 6.662684 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809833 1.470284 9.276092 9.178013 25 C 4.912315 4.342184 7.250777 5.585274 5.076636 26 C 9.127107 9.158256 2.511239 10.494064 10.524940 27 C 8.141662 7.607457 2.482774 9.440381 8.975651 28 C 10.326690 10.156567 3.780616 11.685562 11.535628 29 C 9.463142 8.776830 3.762802 10.745061 10.134847 30 C 10.483385 9.991466 4.273868 11.805616 11.364485 31 C 11.830081 11.210606 5.702421 13.137785 12.573778 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122076 4.798586 4.169404 5.116594 35 H 4.550981 3.846255 4.098335 5.569156 4.994354 36 H 3.348034 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715221 4.803167 7.102705 4.405632 5.371479 43 H 7.581470 8.341005 2.220580 8.923395 9.593664 44 H 5.798615 4.892380 7.953324 6.368243 5.533439 45 H 9.240196 9.540826 2.745885 10.611496 10.883332 46 H 7.392149 6.661580 2.670899 8.643596 8.015175 47 H 11.250885 11.180215 4.655769 12.619483 12.558918 48 H 9.811399 8.868676 4.630109 11.037431 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823639 2.538608 9.812089 0.000000 25 C 2.091004 7.662908 5.632883 7.947048 0.000000 26 C 8.830082 3.025595 11.106151 1.403782 9.024599 27 C 8.033603 3.778126 9.784118 1.403217 7.808623 28 C 9.876284 4.409581 12.213754 2.425957 9.857692 29 C 9.168218 4.960033 11.019567 2.426841 8.752838 30 C 10.034878 5.219180 12.180254 2.803777 9.738298 31 C 11.263799 6.624105 13.452013 4.232348 10.818187 32 H 4.950264 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824867 6.132031 4.664025 3.871289 34 H 2.646796 4.614960 5.108078 6.065519 4.137734 35 H 6.410640 4.871331 5.727620 4.901474 6.527761 36 H 6.153623 5.781525 4.316182 6.398547 6.582318 37 H 7.009713 4.634093 5.932930 5.355593 7.593208 38 H 3.677139 5.671142 5.124485 5.635220 3.138936 39 H 4.687764 7.285966 3.372922 7.434890 4.276760 40 H 5.058223 8.515229 2.162735 9.990029 6.336397 41 H 5.779345 9.439991 2.145526 9.850677 5.539498 42 H 1.081145 6.945169 5.175803 8.213274 3.150622 43 H 7.614983 1.080595 9.826208 2.948836 8.471449 44 H 3.136752 8.480556 6.223362 8.508599 1.081491 45 H 8.948271 2.727843 11.342769 2.165836 9.368823 46 H 7.467849 4.044525 8.888560 2.147345 7.142470 47 H 10.706128 5.068219 13.198764 3.408811 10.746307 48 H 9.523189 5.902198 11.179719 3.409988 8.888076 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708898 5.020628 6.821950 6.255277 7.063193 34 H 7.066275 6.558301 8.293727 7.864151 8.652214 35 H 6.255152 4.669616 7.192834 5.859449 7.028245 36 H 7.706675 6.350809 8.763924 7.593282 8.719439 37 H 6.541379 5.516102 7.632993 6.770975 7.737931 38 H 6.935029 5.329325 7.797757 6.404639 7.571094 39 H 8.812798 7.054095 9.703373 8.131137 9.404826 40 H 11.149472 10.262011 12.389703 11.594136 12.599196 41 H 11.223874 9.516802 12.161592 10.598436 11.881929 42 H 9.152444 8.580898 10.278435 9.771220 10.565883 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583571 8.222415 10.304547 9.046162 10.061706 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382998 3.251866 0.000000 34 H 10.015409 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998146 2.496823 4.716715 4.527012 1.776029 37 H 9.045555 2.473856 4.854833 4.877627 1.774130 38 H 8.740991 4.034335 2.601022 3.460932 3.492715 39 H 10.555323 4.319347 4.530198 4.581150 3.546232 40 H 13.958045 4.494156 6.149628 4.650795 6.438171 41 H 13.028375 5.806308 6.602088 6.116052 5.556429 42 H 11.840623 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667214 5.397808 5.926900 44 H 11.045053 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867823 7.052007 6.736329 46 H 4.596554 5.573830 4.583485 6.086242 3.783244 47 H 2.676188 8.956407 7.685636 9.113508 8.221658 48 H 2.676179 8.048934 6.776318 8.410602 6.060054 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931212 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357773 4.701716 43 H 6.815417 5.592398 6.667599 8.347271 9.354876 44 H 7.266356 8.338940 3.662966 4.661073 7.154619 45 H 8.031794 6.782195 7.433316 9.307390 11.178181 46 H 5.501006 4.869530 4.466275 6.052959 9.516971 47 H 9.758066 8.562481 8.810641 10.753755 13.285687 48 H 7.826450 7.161934 6.521091 8.117824 11.943945 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807099 4.167826 9.291366 0.000000 45 H 11.654805 9.148479 2.249660 10.009526 0.000000 46 H 8.508392 8.075644 4.798841 7.533056 4.298456 47 H 13.207270 11.061219 4.700573 11.198702 2.451503 48 H 10.550664 10.212817 6.348173 9.066634 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007992018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000495 -0.000003145 -0.000002126 2 9 0.000000335 -0.000002336 -0.000000668 3 9 -0.000000147 0.000001421 -0.000000207 4 8 -0.000000223 0.000001506 0.000000599 5 7 0.000000162 -0.000000956 0.000002673 6 7 0.000000139 -0.000000222 -0.000001396 7 7 -0.000000330 0.000000428 0.000003830 8 7 -0.000000158 -0.000000954 0.000005232 9 7 -0.000000290 0.000002439 -0.000000015 10 6 -0.000000020 0.000000060 0.000000129 11 6 0.000000095 -0.000000341 -0.000001684 12 6 0.000000105 -0.000001381 0.000001332 13 6 -0.000000027 0.000000426 -0.000000045 14 6 -0.000000030 0.000001090 -0.000002847 15 6 0.000000071 -0.000001098 -0.000001612 16 6 0.000000117 -0.000000752 -0.000000526 17 6 -0.000000257 0.000001978 0.000000363 18 6 0.000000329 -0.000001182 -0.000001347 19 6 0.000000022 -0.000000489 -0.000000498 20 6 -0.000000267 0.000002347 0.000000290 21 6 0.000000050 -0.000001944 0.000003985 22 6 0.000000415 -0.000002803 -0.000001943 23 6 -0.000000136 0.000001106 -0.000000166 24 6 0.000000158 -0.000000455 -0.000001093 25 6 -0.000000015 0.000000019 0.000005086 26 6 0.000000095 -0.000001346 -0.000001381 27 6 -0.000000214 0.000001162 -0.000000597 28 6 0.000000015 -0.000000689 -0.000000769 29 6 -0.000000380 0.000001968 -0.000000591 30 6 -0.000000083 0.000001035 -0.000000470 31 6 0.000000004 0.000001879 -0.000000386 32 1 0.000000253 -0.000001359 -0.000002132 33 1 0.000000105 -0.000001490 0.000001434 34 1 0.000000264 -0.000002502 0.000000894 35 1 -0.000000152 0.000002072 -0.000002450 36 1 -0.000000079 0.000001574 -0.000002913 37 1 0.000000071 0.000000715 -0.000004103 38 1 -0.000000235 0.000001550 0.000001789 39 1 -0.000000392 0.000002934 0.000000657 40 1 0.000000208 -0.000001451 -0.000000814 41 1 -0.000000451 0.000003568 0.000000536 42 1 0.000000199 -0.000003045 0.000003511 43 1 0.000000503 -0.000003812 -0.000002052 44 1 -0.000000399 0.000001201 0.000006090 45 1 0.000000393 -0.000002622 -0.000001644 46 1 -0.000000187 0.000001928 -0.000000678 47 1 0.000000230 -0.000001309 -0.000001099 48 1 -0.000000361 0.000003276 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000040 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 56 DE= -1.91D-11 DEPred=-1.62D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00236 0.00300 0.00351 0.00470 Eigenvalues --- 0.00514 0.00988 0.01183 0.01382 0.01495 Eigenvalues --- 0.01787 0.01833 0.01929 0.02044 0.02064 Eigenvalues --- 0.02128 0.02138 0.02152 0.02166 0.02174 Eigenvalues --- 0.02184 0.02186 0.02201 0.02218 0.02229 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02449 Eigenvalues --- 0.02504 0.02543 0.02806 0.02971 0.03858 Eigenvalues --- 0.04778 0.04917 0.05179 0.05568 0.05596 Eigenvalues --- 0.05685 0.05749 0.05866 0.06225 0.06554 Eigenvalues --- 0.06952 0.08067 0.08874 0.09333 0.12310 Eigenvalues --- 0.13933 0.14639 0.15263 0.15952 0.15989 Eigenvalues --- 0.16002 0.16003 0.16010 0.16015 0.16051 Eigenvalues --- 0.16060 0.16103 0.16392 0.16925 0.17286 Eigenvalues --- 0.17836 0.18645 0.19905 0.21004 0.22060 Eigenvalues --- 0.22587 0.22700 0.23093 0.23597 0.24043 Eigenvalues --- 0.24210 0.24241 0.24643 0.24943 0.25027 Eigenvalues --- 0.25056 0.25708 0.25892 0.26487 0.27016 Eigenvalues --- 0.27662 0.28423 0.29395 0.30559 0.31700 Eigenvalues --- 0.32461 0.33311 0.33819 0.34447 0.34492 Eigenvalues --- 0.34532 0.34582 0.34830 0.34874 0.35182 Eigenvalues --- 0.35402 0.35432 0.35442 0.35485 0.35505 Eigenvalues --- 0.35542 0.35616 0.35965 0.36044 0.36428 Eigenvalues --- 0.38185 0.41268 0.41521 0.42237 0.42502 Eigenvalues --- 0.43043 0.43541 0.44469 0.45432 0.46140 Eigenvalues --- 0.46389 0.46922 0.47267 0.47579 0.47681 Eigenvalues --- 0.47908 0.48539 0.49872 0.50865 0.51916 Eigenvalues --- 0.53057 0.54695 0.56161 0.56846 0.61336 Eigenvalues --- 0.64500 0.67166 1.27424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.44437461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43493 0.56507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.989783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714513 2.562693 2 9 0 -3.569187 -1.142771 1.731904 3 9 0 -7.010344 -1.112176 -1.438204 4 8 0 -0.873560 0.290278 -1.258480 5 7 0 -2.130717 2.040708 0.730757 6 7 0 1.550277 -1.017723 0.229855 7 7 0 -1.823381 2.743143 -0.382132 8 7 0 -3.484787 3.761553 0.751171 9 7 0 8.660968 0.929658 -1.670677 10 6 0 -1.561303 -0.209813 -0.138801 11 6 0 -0.886714 -1.562264 0.256167 12 6 0 -1.438146 0.801589 1.025633 13 6 0 -3.038211 -0.457601 -0.476238 14 6 0 -0.805309 -2.513691 -0.940747 15 6 0 0.478424 -1.383336 0.866201 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519364 -0.242474 -1.770090 18 6 0 2.652168 -0.968557 1.055223 19 6 0 -5.304170 -1.134885 0.170772 20 6 0 -4.851004 -0.456598 -2.113592 21 6 0 -3.122149 2.659639 1.390316 22 6 0 2.404217 -1.316039 2.361008 23 6 0 -5.722418 -0.899779 -1.130730 24 6 0 3.948878 -0.565543 0.491433 25 6 0 -2.665705 3.762726 -0.326413 26 6 0 5.113802 -0.522441 1.273544 27 6 0 4.033875 -0.212346 -0.863944 28 6 0 6.325757 -0.139178 0.723656 29 6 0 5.240883 0.172546 -1.425728 30 6 0 6.396822 0.211570 -0.633213 31 6 0 7.644697 0.607332 -1.205051 32 1 0 -1.527029 -2.012008 1.020944 33 1 0 -0.380155 1.026612 1.182504 34 1 0 -1.859325 0.401272 1.947621 35 1 0 -0.152185 -2.100504 -1.710760 36 1 0 -1.796839 -2.677954 -1.370257 37 1 0 -0.403918 -3.479706 -0.623576 38 1 0 -1.072264 1.245540 -1.315169 39 1 0 -2.815625 0.095733 -2.522175 40 1 0 -5.989073 -1.482692 0.934828 41 1 0 -5.210879 -0.286103 -3.121964 42 1 0 -3.535539 2.282930 2.315558 43 1 0 3.087328 -1.361053 3.197081 44 1 0 -2.680012 4.529059 -1.089402 45 1 0 5.080882 -0.791422 2.324024 46 1 0 3.135442 -0.244070 -1.469707 47 1 0 7.219364 -0.110058 1.337866 48 1 0 5.294601 0.443721 -2.474782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075910 3.634010 6.201277 2.932833 0.000000 6 N 2.562360 5.336731 8.722132 3.130654 4.811924 7 N 5.930659 4.755767 6.548539 2.772488 1.351441 8 N 7.156470 5.002135 6.401261 4.786121 2.189802 9 N 9.352683 12.862705 15.805478 9.564828 11.111335 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081851 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023758 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400983 5.660118 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140503 5.872911 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641548 11.141223 5.201013 6.619009 25 C 7.072792 5.396003 6.623944 4.017265 2.090255 26 C 4.702402 8.717178 12.437696 6.551348 7.703726 27 C 4.977178 8.087686 11.095686 4.948859 6.754370 28 C 6.077503 9.996683 13.545182 7.479536 8.732920 29 C 6.294682 9.450822 12.318411 6.117863 7.904489 30 C 6.767070 10.331958 13.496386 7.297644 8.827518 31 C 8.191640 11.723470 14.757415 8.524323 10.067802 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270985 3.895894 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944197 6.934366 2.537869 5.198580 36 H 4.784388 3.888625 5.443980 3.110522 5.176051 37 H 3.821415 4.585681 7.064962 3.851811 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866801 3.475228 6.139361 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186078 6.699457 44 H 8.005953 6.396878 7.120180 4.610760 3.131548 45 H 4.433123 8.677427 12.667083 7.032766 7.909906 46 H 4.909747 7.483984 10.182906 4.049968 6.147738 47 H 6.775521 10.845025 14.532563 8.508625 9.613447 48 H 7.118558 9.938808 12.446164 6.288811 8.243858 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613556 10.717772 12.704501 0.000000 10 C 3.235824 2.974532 4.501509 10.399032 0.000000 11 C 2.497227 4.452111 5.944580 10.053886 1.562112 12 C 3.588012 2.428959 3.609080 10.453640 1.547259 13 C 4.676165 3.424826 4.416698 11.841535 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317760 4.702992 12.939798 2.577683 17 C 5.504730 3.703606 4.731826 12.237004 2.548759 18 C 1.377612 5.989428 7.754264 6.865815 4.444629 19 C 6.855703 5.240295 5.255675 14.236514 3.867899 20 C 6.839810 4.733159 5.278845 13.590116 3.844845 21 C 6.058153 2.198942 1.324473 12.296517 3.606687 22 C 2.315172 6.471040 7.940648 7.774611 4.816444 23 C 7.399810 5.388299 5.502413 14.509313 4.332995 24 C 2.454827 6.710401 8.605266 5.395752 5.557503 25 C 6.398173 1.323693 1.353545 11.752737 4.127464 26 C 3.746105 7.844093 9.620874 4.833157 6.830043 27 C 2.830774 6.578336 8.656255 4.833734 5.641973 28 C 4.880665 8.714298 10.557615 3.511189 7.934390 29 C 4.216428 7.589525 9.682830 3.511438 6.933406 30 C 5.073957 8.604861 10.590803 2.591976 7.984596 31 C 6.468517 9.740810 11.732064 1.163403 9.303497 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968740 2.734495 4.159890 9.481136 2.160950 34 H 4.073040 3.303544 3.919835 11.137676 2.194402 35 H 2.799424 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510480 6.986908 11.066655 2.768336 37 H 3.257082 6.387254 7.988586 10.134646 3.502392 38 H 3.793043 1.917694 4.052203 9.744843 1.934180 39 H 5.279635 3.545858 4.959920 11.538313 2.710563 40 H 7.586500 6.078245 5.814403 15.074210 4.730544 41 H 7.581767 5.306426 5.862089 14.000444 4.714285 42 H 6.411707 3.228129 2.153186 12.902565 4.016871 43 H 3.359291 7.332820 8.684254 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912656 4.961053 45 H 4.111196 8.214942 9.827214 5.633539 7.107912 46 H 2.449448 5.890346 8.050140 5.652385 4.881793 47 H 5.847229 9.636928 11.397913 3.494361 8.904527 48 H 4.844671 7.767379 9.924336 3.495017 7.272368 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834907 5.829557 20 C 4.749090 4.804723 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532381 24 C 4.942848 5.583408 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688986 8.337940 6.626012 4.732208 27 C 5.223898 5.877209 7.086950 5.359084 4.123815 28 C 7.366373 7.826520 9.445900 7.698094 5.979929 29 C 6.586788 7.142430 8.357154 6.633816 5.509512 30 C 7.548998 8.030356 9.460036 7.706641 6.310262 31 C 8.923411 9.354770 10.760565 9.011839 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626192 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835293 8.594916 6.947819 4.863973 46 H 4.570996 5.313928 6.256721 4.578263 3.716737 47 H 8.305869 8.710974 10.422552 8.681296 6.876334 48 H 7.049164 7.596767 8.616398 6.950428 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309083 6.827798 4.543887 4.997723 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276091 9.178014 25 C 4.912314 4.342184 7.250774 5.585273 5.076636 26 C 9.127104 9.158255 2.511239 10.494061 10.524941 27 C 8.141661 7.607459 2.482774 9.440381 8.975653 28 C 10.326686 10.156567 3.780616 11.685560 11.535628 29 C 9.463140 8.776831 3.762802 10.745061 10.134849 30 C 10.483383 9.991466 4.273868 11.805615 11.364487 31 C 11.830078 11.210607 5.702421 13.137784 12.573780 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632064 5.471891 5.749143 34 H 2.893271 4.122076 4.798581 4.169403 5.116594 35 H 4.550983 3.846257 4.098336 5.569159 4.994357 36 H 3.348037 3.009738 5.347771 4.130037 3.849012 37 H 4.528145 4.636828 4.296963 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803170 7.102699 4.405635 5.371483 43 H 7.581469 8.341006 2.220580 8.923393 9.593665 44 H 5.798614 4.892379 7.953322 6.368242 5.533438 45 H 9.240192 9.540825 2.745885 10.611492 10.883331 46 H 7.392149 6.661582 2.670899 8.643597 8.015178 47 H 11.250881 11.180215 4.655768 12.619480 12.558918 48 H 9.811398 8.868678 4.630109 11.037432 10.191876 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823631 2.538608 9.812089 0.000000 25 C 2.091004 7.662910 5.632883 7.947042 0.000000 26 C 8.830070 3.025595 11.106150 1.403782 9.024590 27 C 8.033595 3.778126 9.784119 1.403217 7.808617 28 C 9.876271 4.409581 12.213753 2.425957 9.857681 29 C 9.168208 4.960033 11.019568 2.426841 8.752829 30 C 10.034865 5.219180 12.180254 2.803777 9.738287 31 C 11.263785 6.624105 13.452013 4.232348 10.818174 32 H 4.950266 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824868 6.132031 4.664018 3.871289 34 H 2.646796 4.614958 5.108078 6.065512 4.137734 35 H 6.410641 4.871331 5.727624 4.901476 6.527761 36 H 6.153625 5.781524 4.316185 6.398549 6.582317 37 H 7.009714 4.634093 5.932931 5.355597 7.593208 38 H 3.677139 5.671145 5.124484 5.635219 3.138935 39 H 4.687766 7.285968 3.372922 7.434892 4.276760 40 H 5.058224 8.515227 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850679 5.539498 42 H 1.081145 6.945167 5.175807 8.213265 3.150622 43 H 7.614983 1.080595 9.826207 2.948836 8.471452 44 H 3.136753 8.480559 6.223361 8.508594 1.081491 45 H 8.948259 2.727843 11.342767 2.165836 9.368814 46 H 7.467844 4.044525 8.888562 2.147345 7.142467 47 H 10.706112 5.068219 13.198762 3.408811 10.746295 48 H 9.523179 5.902198 11.179721 3.409988 8.888068 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708889 5.020620 6.821940 6.255268 7.063182 34 H 7.066267 6.558295 8.293717 7.864144 8.652205 35 H 6.255155 4.669618 7.192837 5.859452 7.028249 36 H 7.706677 6.350811 8.763927 7.593284 8.719442 37 H 6.541384 5.516105 7.633000 6.770980 7.737937 38 H 6.935027 5.329324 7.797754 6.404637 7.571090 39 H 8.812799 7.054098 9.703374 8.131139 9.404828 40 H 11.149469 10.262010 12.389700 11.594135 12.599194 41 H 11.223875 9.516805 12.161593 10.598439 11.881931 42 H 9.152431 8.580889 10.278419 9.771209 10.565869 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583563 8.222410 10.304537 9.046154 10.061696 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382987 3.251867 0.000000 34 H 10.015400 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266357 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527014 1.776029 37 H 9.045562 2.473855 4.854832 4.877628 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492714 39 H 10.555325 4.319346 4.530198 4.581150 3.546233 40 H 13.958043 4.494156 6.149627 4.650795 6.438175 41 H 13.028377 5.806306 6.602088 6.116052 5.556432 42 H 11.840607 4.914940 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397807 5.926899 44 H 11.045040 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867814 7.051998 6.736332 46 H 4.596554 5.573830 4.583479 6.086238 3.783245 47 H 2.676188 8.956407 7.685626 9.113498 8.221661 48 H 2.676180 8.048934 6.776309 8.410595 6.060057 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357776 4.701719 43 H 6.815416 5.592397 6.667604 8.347273 9.354873 44 H 7.266355 8.338939 3.662966 4.661073 7.154617 45 H 8.031797 6.782201 7.433314 9.307390 11.178177 46 H 5.501007 4.869532 4.466275 6.052962 9.516972 47 H 9.758070 8.562488 8.810637 10.753756 13.285683 48 H 7.826452 7.161939 6.521088 8.117827 11.943945 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610391 0.000000 44 H 5.807098 4.167826 9.291370 0.000000 45 H 11.654805 9.148465 2.249660 10.009518 0.000000 46 H 8.508396 8.075639 4.798841 7.533053 4.298456 47 H 13.207271 11.061202 4.700573 11.198690 2.451503 48 H 10.550668 10.212806 6.348173 9.066626 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009226422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 4.71D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000437 -0.000003177 -0.000002093 2 9 0.000000303 -0.000002312 -0.000000792 3 9 -0.000000159 0.000001416 -0.000000222 4 8 -0.000000188 0.000001470 0.000000598 5 7 -0.000000098 -0.000001024 0.000003035 6 7 0.000000031 -0.000000275 -0.000001357 7 7 -0.000000091 0.000000333 0.000003752 8 7 -0.000000021 -0.000001216 0.000005306 9 7 -0.000000308 0.000002424 -0.000000017 10 6 -0.000000002 0.000000079 0.000000065 11 6 0.000000125 -0.000000401 -0.000001664 12 6 0.000000108 -0.000001341 0.000001295 13 6 -0.000000066 0.000000408 0.000000046 14 6 -0.000000019 0.000001091 -0.000002859 15 6 0.000000261 -0.000001007 -0.000001674 16 6 0.000000103 -0.000000787 -0.000000391 17 6 -0.000000259 0.000001993 0.000000316 18 6 0.000000122 -0.000001207 -0.000001523 19 6 0.000000104 -0.000000478 -0.000000490 20 6 -0.000000296 0.000002348 0.000000261 21 6 0.000000098 -0.000001830 0.000003795 22 6 0.000000388 -0.000002802 -0.000001796 23 6 -0.000000139 0.000001093 -0.000000133 24 6 0.000000068 -0.000000438 -0.000001217 25 6 -0.000000315 0.000000331 0.000005126 26 6 0.000000295 -0.000001347 -0.000001229 27 6 -0.000000059 0.000001261 -0.000000831 28 6 0.000000164 -0.000000579 -0.000001130 29 6 -0.000000123 0.000001971 -0.000000352 30 6 -0.000000115 0.000001059 -0.000000624 31 6 -0.000000332 0.000001774 -0.000000199 32 1 0.000000236 -0.000001348 -0.000002129 33 1 0.000000138 -0.000001498 0.000001434 34 1 0.000000261 -0.000002503 0.000000879 35 1 -0.000000159 0.000002071 -0.000002437 36 1 -0.000000080 0.000001576 -0.000002909 37 1 0.000000066 0.000000726 -0.000004102 38 1 -0.000000259 0.000001547 0.000001798 39 1 -0.000000368 0.000002950 0.000000645 40 1 0.000000209 -0.000001452 -0.000000826 41 1 -0.000000450 0.000003569 0.000000531 42 1 0.000000255 -0.000003021 0.000003395 43 1 0.000000562 -0.000003807 -0.000001987 44 1 -0.000000365 0.000001185 0.000006075 45 1 0.000000361 -0.000002661 -0.000001575 46 1 -0.000000213 0.000001927 -0.000000636 47 1 0.000000188 -0.000001342 -0.000001080 48 1 -0.000000400 0.000003251 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000024 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 57 DE= 2.96D-11 DEPred=-1.99D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00050 0.00231 0.00312 0.00343 0.00496 Eigenvalues --- 0.00527 0.00984 0.01180 0.01384 0.01495 Eigenvalues --- 0.01787 0.01817 0.01929 0.02043 0.02064 Eigenvalues --- 0.02127 0.02138 0.02154 0.02165 0.02174 Eigenvalues --- 0.02182 0.02186 0.02201 0.02218 0.02229 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02442 Eigenvalues --- 0.02503 0.02543 0.02778 0.02971 0.03852 Eigenvalues --- 0.04768 0.04918 0.05144 0.05564 0.05597 Eigenvalues --- 0.05685 0.05759 0.05848 0.06247 0.06536 Eigenvalues --- 0.06949 0.07991 0.08876 0.09337 0.12373 Eigenvalues --- 0.13917 0.14737 0.15267 0.15943 0.15988 Eigenvalues --- 0.16002 0.16003 0.16010 0.16015 0.16040 Eigenvalues --- 0.16060 0.16104 0.16395 0.16815 0.17306 Eigenvalues --- 0.17866 0.18611 0.19783 0.20986 0.22077 Eigenvalues --- 0.22592 0.22718 0.23054 0.23634 0.24007 Eigenvalues --- 0.24187 0.24229 0.24655 0.24945 0.25025 Eigenvalues --- 0.25062 0.25682 0.25881 0.26458 0.27003 Eigenvalues --- 0.27659 0.28406 0.29396 0.30616 0.31688 Eigenvalues --- 0.32375 0.33340 0.33687 0.34445 0.34484 Eigenvalues --- 0.34531 0.34566 0.34766 0.34851 0.35194 Eigenvalues --- 0.35401 0.35442 0.35453 0.35485 0.35504 Eigenvalues --- 0.35544 0.35618 0.35920 0.36049 0.36389 Eigenvalues --- 0.38208 0.41210 0.41350 0.42232 0.42549 Eigenvalues --- 0.42981 0.43694 0.44318 0.45620 0.46145 Eigenvalues --- 0.46403 0.46894 0.47279 0.47582 0.47707 Eigenvalues --- 0.47932 0.48565 0.49725 0.50730 0.52011 Eigenvalues --- 0.53084 0.54673 0.56107 0.56861 0.61049 Eigenvalues --- 0.64468 0.67390 1.27270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.26665430D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.97096703D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D5 -2.80458 -0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11390 -0.00000 0.00000 -0.00000 -0.00000 3.11390 D9 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 -0.00000 0.00000 -0.00000 -0.00000 -0.98135 D11 1.10579 -0.00000 0.00000 -0.00000 -0.00000 1.10579 D12 -3.11957 -0.00000 0.00000 -0.00000 -0.00000 -3.11957 D13 2.12754 -0.00000 0.00000 -0.00000 -0.00000 2.12754 D14 -2.06851 0.00000 0.00000 -0.00000 -0.00000 -2.06851 D15 -0.01069 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11536 0.00000 0.00000 0.00000 0.00000 -3.11536 D19 0.03307 -0.00000 0.00000 0.00000 0.00000 0.03307 D20 -0.00831 -0.00000 0.00000 0.00000 0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 0.00000 0.00000 -3.12054 D22 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 -0.00000 0.00000 0.00000 0.00000 -3.13698 D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00593 D25 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 0.00000 0.00000 -0.00000 -0.00000 -0.92419 D31 1.24686 -0.00000 0.00000 -0.00000 -0.00000 1.24686 D32 -2.98856 0.00000 0.00000 -0.00000 -0.00000 -2.98857 D33 -2.99430 -0.00000 0.00000 -0.00000 -0.00000 -2.99430 D34 -0.82325 -0.00000 0.00000 -0.00000 -0.00000 -0.82326 D35 1.22451 -0.00000 0.00000 -0.00000 -0.00000 1.22451 D36 1.17201 0.00000 0.00000 -0.00000 -0.00000 1.17201 D37 -2.94013 -0.00000 0.00000 -0.00000 -0.00000 -2.94013 D38 -0.89236 0.00000 0.00000 -0.00000 -0.00000 -0.89236 D39 1.15754 0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 0.00000 0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 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0.00000 0.00000 0.00000 0.00000 -2.17224 D66 0.93802 -0.00000 0.00000 -0.00000 -0.00000 0.93802 D67 -0.11002 0.00000 0.00000 0.00000 0.00000 -0.11002 D68 3.00024 -0.00000 0.00000 -0.00000 -0.00000 3.00024 D69 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11820 0.00000 0.00000 0.00003 0.00003 -3.11818 D90 0.02374 0.00000 0.00000 0.00003 0.00003 0.02376 D91 0.02248 0.00000 0.00000 0.00003 0.00003 0.02250 D92 -3.11877 0.00000 0.00000 0.00003 0.00003 -3.11874 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.223806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714505 2.562699 2 9 0 -3.569188 -1.142768 1.731905 3 9 0 -7.010342 -1.112182 -1.438208 4 8 0 -0.873559 0.290277 -1.258479 5 7 0 -2.130718 2.040710 0.730753 6 7 0 1.550277 -1.017722 0.229858 7 7 0 -1.823380 2.743143 -0.382137 8 7 0 -3.484791 3.761553 0.751160 9 7 0 8.660965 0.929658 -1.670681 10 6 0 -1.561303 -0.209812 -0.138800 11 6 0 -0.886713 -1.562262 0.256173 12 6 0 -1.438148 0.801592 1.025633 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805308 -2.513693 -0.940739 15 6 0 0.478424 -1.383332 0.866206 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519362 -0.242478 -1.770090 18 6 0 2.652169 -0.968555 1.055226 19 6 0 -5.304169 -1.134887 0.170771 20 6 0 -4.851001 -0.456604 -2.113594 21 6 0 -3.122153 2.659641 1.390308 22 6 0 2.404218 -1.316033 2.361012 23 6 0 -5.722416 -0.899784 -1.130732 24 6 0 3.948878 -0.565543 0.491434 25 6 0 -2.665705 3.762725 -0.326421 26 6 0 5.113809 -0.522470 1.273536 27 6 0 4.033868 -0.212318 -0.863936 28 6 0 6.325764 -0.139207 0.723647 29 6 0 5.240876 0.172574 -1.425721 30 6 0 6.396821 0.211570 -0.633215 31 6 0 7.644695 0.607332 -1.205054 32 1 0 -1.527029 -2.012005 1.020951 33 1 0 -0.380157 1.026616 1.182505 34 1 0 -1.859328 0.401277 1.947620 35 1 0 -0.152184 -2.100508 -1.710752 36 1 0 -1.796838 -2.677958 -1.370248 37 1 0 -0.403917 -3.479707 -0.623564 38 1 0 -1.072263 1.245538 -1.315170 39 1 0 -2.815622 0.095728 -2.522175 40 1 0 -5.989074 -1.482693 0.934827 41 1 0 -5.210875 -0.286112 -3.121967 42 1 0 -3.535545 2.282933 2.315550 43 1 0 3.087329 -1.361043 3.197086 44 1 0 -2.680011 4.529057 -1.089412 45 1 0 5.080896 -0.791476 2.324010 46 1 0 3.135430 -0.244020 -1.469692 47 1 0 7.219376 -0.110110 1.337850 48 1 0 5.294588 0.443772 -2.474770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611006 4.273457 6.297563 0.000000 5 N 5.075911 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336732 8.722131 3.130653 4.811926 7 N 5.930659 4.755768 6.548541 2.772488 1.351441 8 N 7.156472 5.002135 6.401261 4.786120 2.189802 9 N 9.352683 12.862706 15.805474 9.564824 11.111335 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672587 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916177 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400982 5.660121 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843806 6.111069 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140502 5.872914 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641549 11.141222 5.201011 6.619012 25 C 7.072792 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717185 12.437699 6.551353 7.703745 27 C 4.977178 8.087681 11.095680 4.948848 6.754353 28 C 6.077503 9.996689 13.545184 7.479540 8.732936 29 C 6.294682 9.450818 12.318404 6.117853 7.904474 30 C 6.767070 10.331958 13.496383 7.297641 8.827519 31 C 8.191640 11.723470 14.757411 8.524319 10.067802 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270985 3.895893 7.443248 2.596929 2.072904 34 H 3.416329 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944196 6.934363 2.537870 5.198580 36 H 4.784388 3.888622 5.443977 3.110523 5.176052 37 H 3.821415 4.585680 7.064961 3.851812 5.940625 38 H 5.208248 4.606877 6.390209 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755747 5.453890 42 H 5.866804 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186076 6.699458 44 H 8.005953 6.396880 7.120183 4.610760 3.131548 45 H 4.433124 8.677439 12.667090 7.032776 7.909938 46 H 4.909746 7.483974 10.182896 4.049947 6.147704 47 H 6.775522 10.845034 14.532567 8.508632 9.613473 48 H 7.118558 9.938800 12.446153 6.288796 8.243831 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613555 10.717769 12.704501 0.000000 10 C 3.235824 2.974533 4.501509 10.399030 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609080 10.453641 1.547259 13 C 4.676165 3.424827 4.416697 11.841532 1.535095 14 C 3.026055 5.383571 7.029997 10.099496 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317762 4.702992 12.939797 2.577683 17 C 5.504729 3.703607 4.731825 12.237000 2.548759 18 C 1.377612 5.989428 7.754267 6.865815 4.444630 19 C 6.855702 5.240298 5.255675 14.236512 3.867899 20 C 6.839809 4.733161 5.278844 13.590111 3.844845 21 C 6.058155 2.198942 1.324473 12.296519 3.606686 22 C 2.315172 6.471040 7.940651 7.774610 4.816445 23 C 7.399809 5.388302 5.502413 14.509309 4.332995 24 C 2.454827 6.710402 8.605269 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752735 4.127464 26 C 3.746104 7.844111 9.620897 4.833157 6.830049 27 C 2.830774 6.578315 8.656236 4.833733 5.641965 28 C 4.880664 8.714312 10.557635 3.511189 7.934395 29 C 4.216428 7.589506 9.682812 3.511438 6.933399 30 C 5.073957 8.604860 10.590804 2.591975 7.984595 31 C 6.468516 9.740807 11.732065 1.163403 9.303495 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968742 2.734495 4.159891 9.481138 2.160950 34 H 4.073042 3.303543 3.919835 11.137678 2.194401 35 H 2.799423 5.293304 7.178513 9.319609 2.833969 36 H 4.064469 5.510482 6.986907 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134645 3.502392 38 H 3.793042 1.917694 4.052203 9.744839 1.934180 39 H 5.279634 3.545859 4.959918 11.538307 2.710563 40 H 7.586500 6.078247 5.814403 15.074208 4.730544 41 H 7.581765 5.306428 5.862088 14.000438 4.714285 42 H 6.411710 3.228129 2.153186 12.902568 4.016870 43 H 3.359291 7.332819 8.684256 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912652 4.961054 45 H 4.111195 8.214973 9.827254 5.633539 7.107923 46 H 2.449448 5.890307 8.050101 5.652385 4.881777 47 H 5.847229 9.636952 11.397946 3.494361 8.904536 48 H 4.844671 7.767347 9.924303 3.495017 7.272356 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942847 5.583411 7.054604 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689001 8.337945 6.626004 4.732208 27 C 5.223898 5.877197 7.086943 5.359091 4.123814 28 C 7.366372 7.826533 9.445904 7.698087 5.979929 29 C 6.586787 7.142420 8.357147 6.633821 5.509512 30 C 7.548997 8.030358 9.460034 7.706640 6.310261 31 C 8.923410 9.354771 10.760563 9.011838 7.720641 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465541 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982585 45 H 6.362580 6.835319 8.594925 6.947806 4.863973 46 H 4.570996 5.313903 6.256708 4.578277 3.716737 47 H 8.305868 8.710993 10.422559 8.681286 6.876334 48 H 7.049163 7.596748 8.616387 6.950438 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827802 4.543887 4.997722 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178012 25 C 4.912315 4.342184 7.250776 5.585275 5.076637 26 C 9.127110 9.158259 2.511239 10.494066 10.524943 27 C 8.141656 7.607451 2.482774 9.440375 8.975646 28 C 10.326691 10.156569 3.780616 11.685563 11.535629 29 C 9.463135 8.776823 3.762801 10.745055 10.134841 30 C 10.483382 9.991463 4.273868 11.805614 11.364483 31 C 11.830077 11.210603 5.702421 13.137782 12.573775 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471891 5.749143 34 H 2.893270 4.122075 4.798585 4.169403 5.116593 35 H 4.550981 3.846256 4.098335 5.569156 4.994355 36 H 3.348035 3.009738 5.347770 4.130034 3.849011 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803168 7.102704 4.405633 5.371480 43 H 7.581471 8.341007 2.220580 8.923395 9.593665 44 H 5.798616 4.892380 7.953323 6.368244 5.533440 45 H 9.240202 9.540833 2.745885 10.611501 10.883338 46 H 7.392138 6.661569 2.670899 8.643587 8.015165 47 H 11.250888 11.180219 4.655769 12.619486 12.558922 48 H 9.811389 8.868665 4.630109 11.037423 10.191864 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823635 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947044 0.000000 26 C 8.830093 3.025596 11.106153 1.403782 9.024611 27 C 8.033579 3.778126 9.784113 1.403217 7.808596 28 C 9.876290 4.409581 12.213755 2.425957 9.857699 29 C 9.168193 4.960033 11.019561 2.426841 8.752809 30 C 10.034867 5.219181 12.180252 2.803777 9.738286 31 C 11.263787 6.624105 13.452010 4.232348 10.818172 32 H 4.950265 4.211275 4.844383 5.688426 6.038171 33 H 3.198201 3.824870 6.132031 4.664021 3.871289 34 H 2.646796 4.614962 5.108078 6.065516 4.137734 35 H 6.410640 4.871330 5.727621 4.901475 6.527761 36 H 6.153624 5.781524 4.316182 6.398548 6.582318 37 H 7.009713 4.634091 5.932930 5.355595 7.593208 38 H 3.677139 5.671144 5.124485 5.635218 3.138935 39 H 4.687764 7.285967 3.372922 7.434890 4.276760 40 H 5.058224 8.515229 2.162735 9.990027 6.336398 41 H 5.779346 9.439991 2.145526 9.850676 5.539499 42 H 1.081145 6.945172 5.175804 8.213270 3.150622 43 H 7.614986 1.080595 9.826208 2.948837 8.471452 44 H 3.136753 8.480559 6.223363 8.508595 1.081491 45 H 8.948297 2.727844 11.342774 2.165836 9.368851 46 H 7.467810 4.044525 8.888551 2.147345 7.142425 47 H 10.706143 5.068220 13.198767 3.408811 10.746324 48 H 9.523152 5.902198 11.179711 3.409988 8.888032 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708907 5.020607 6.821955 6.255257 7.063185 34 H 7.066282 6.558285 8.293730 7.864136 8.652208 35 H 6.255147 4.669624 7.192830 5.859457 7.028247 36 H 7.706671 6.350816 8.763921 7.593289 8.719441 37 H 6.541371 5.516116 7.632988 6.770989 7.737936 38 H 6.935037 5.329308 7.797761 6.404622 7.571087 39 H 8.812802 7.054088 9.703375 8.131130 9.404823 40 H 11.149473 10.262005 12.389704 11.594130 12.599193 41 H 11.223877 9.516797 12.161593 10.598431 11.881927 42 H 9.152454 8.580875 10.278440 9.771197 10.565873 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583583 8.222386 10.304554 9.046131 10.061694 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382988 3.251866 0.000000 34 H 10.015402 2.606351 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473856 4.854832 4.877627 1.774130 38 H 8.740983 4.034335 2.601022 3.460932 3.492714 39 H 10.555320 4.319347 4.530198 4.581149 3.546232 40 H 13.958042 4.494155 6.149627 4.650794 6.438172 41 H 13.028372 5.806307 6.602088 6.116051 5.556430 42 H 11.840611 4.914938 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667217 5.397810 5.926899 44 H 11.045037 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867844 7.052024 6.736319 46 H 4.596554 5.573831 4.583450 6.086217 3.783261 47 H 2.676188 8.956406 7.685648 9.113518 8.221652 48 H 2.676179 8.048935 6.776289 8.410580 6.060067 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420175 7.187038 4.508445 5.357774 4.701717 43 H 6.815416 5.592396 6.667602 8.347272 9.354876 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031786 6.782179 7.433331 9.307397 11.178186 46 H 5.501019 4.869556 4.466244 6.052947 9.516963 47 H 9.758061 8.562471 8.810651 10.753760 13.285689 48 H 7.826461 7.161955 6.521064 8.117813 11.943937 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807099 4.167826 9.291369 0.000000 45 H 11.654810 9.148504 2.249661 10.009555 0.000000 46 H 8.508383 8.075609 4.798840 7.533009 4.298456 47 H 13.207274 11.061233 4.700574 11.198720 2.451503 48 H 10.550656 10.212782 6.348172 9.066586 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009510005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3360 1647. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 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 0.000000483 -0.000003139 -0.000002118 2 9 0.000000301 -0.000002320 -0.000000772 3 9 -0.000000170 0.000001414 -0.000000214 4 8 -0.000000215 0.000001476 0.000000593 5 7 0.000000054 -0.000000999 0.000002871 6 7 0.000000155 -0.000000211 -0.000001388 7 7 -0.000000225 0.000000412 0.000003730 8 7 -0.000000116 -0.000001055 0.000005293 9 7 -0.000000228 0.000002454 -0.000000047 10 6 -0.000000026 0.000000073 0.000000086 11 6 0.000000087 -0.000000368 -0.000001692 12 6 0.000000118 -0.000001382 0.000001339 13 6 -0.000000037 0.000000431 -0.000000025 14 6 -0.000000021 0.000001090 -0.000002858 15 6 0.000000126 -0.000001103 -0.000001607 16 6 0.000000116 -0.000000781 -0.000000379 17 6 -0.000000251 0.000001979 0.000000342 18 6 0.000000257 -0.000001202 -0.000001423 19 6 0.000000077 -0.000000486 -0.000000484 20 6 -0.000000289 0.000002350 0.000000276 21 6 0.000000040 -0.000001891 0.000003899 22 6 0.000000413 -0.000002804 -0.000001911 23 6 -0.000000111 0.000001112 -0.000000173 24 6 0.000000119 -0.000000449 -0.000001111 25 6 -0.000000125 0.000000149 0.000005097 26 6 0.000000138 -0.000001363 -0.000001303 27 6 -0.000000144 0.000001207 -0.000000699 28 6 0.000000079 -0.000000637 -0.000000902 29 6 -0.000000254 0.000001967 -0.000000503 30 6 -0.000000037 0.000001074 -0.000000597 31 6 -0.000000274 0.000001790 -0.000000240 32 1 0.000000241 -0.000001347 -0.000002133 33 1 0.000000124 -0.000001492 0.000001435 34 1 0.000000269 -0.000002511 0.000000895 35 1 -0.000000153 0.000002072 -0.000002448 36 1 -0.000000075 0.000001579 -0.000002906 37 1 0.000000068 0.000000726 -0.000004098 38 1 -0.000000254 0.000001544 0.000001811 39 1 -0.000000384 0.000002942 0.000000650 40 1 0.000000198 -0.000001454 -0.000000820 41 1 -0.000000447 0.000003570 0.000000537 42 1 0.000000231 -0.000003041 0.000003456 43 1 0.000000507 -0.000003812 -0.000002029 44 1 -0.000000381 0.000001196 0.000006081 45 1 0.000000398 -0.000002619 -0.000001637 46 1 -0.000000202 0.000001920 -0.000000654 47 1 0.000000205 -0.000001324 -0.000001081 48 1 -0.000000387 0.000003262 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000020 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 58 DE= -5.73D-11 DEPred=-1.22D-12 R= 4.68D+01 Trust test= 4.68D+01 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00244 0.00304 0.00349 0.00480 Eigenvalues --- 0.00516 0.00987 0.01182 0.01382 0.01495 Eigenvalues --- 0.01787 0.01829 0.01928 0.02043 0.02064 Eigenvalues --- 0.02128 0.02138 0.02153 0.02165 0.02174 Eigenvalues --- 0.02183 0.02186 0.02201 0.02220 0.02229 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02444 Eigenvalues --- 0.02504 0.02539 0.02776 0.02970 0.03860 Eigenvalues --- 0.04775 0.04915 0.05180 0.05570 0.05596 Eigenvalues --- 0.05686 0.05774 0.05860 0.06246 0.06550 Eigenvalues --- 0.06965 0.08050 0.08872 0.09336 0.12329 Eigenvalues --- 0.13879 0.14616 0.15255 0.15950 0.15990 Eigenvalues --- 0.16002 0.16003 0.16010 0.16015 0.16046 Eigenvalues --- 0.16058 0.16104 0.16396 0.16883 0.17309 Eigenvalues --- 0.17848 0.18637 0.19873 0.20935 0.22066 Eigenvalues --- 0.22586 0.22699 0.23084 0.23604 0.24025 Eigenvalues --- 0.24215 0.24239 0.24658 0.24945 0.25030 Eigenvalues --- 0.25058 0.25717 0.25882 0.26464 0.27034 Eigenvalues --- 0.27679 0.28435 0.29401 0.30558 0.31689 Eigenvalues --- 0.32432 0.33321 0.33787 0.34446 0.34487 Eigenvalues --- 0.34532 0.34585 0.34838 0.34865 0.35183 Eigenvalues --- 0.35400 0.35439 0.35451 0.35486 0.35507 Eigenvalues --- 0.35542 0.35618 0.35939 0.36046 0.36409 Eigenvalues --- 0.38242 0.41179 0.41283 0.42248 0.42496 Eigenvalues --- 0.43011 0.43745 0.44379 0.45482 0.46132 Eigenvalues --- 0.46419 0.46908 0.47267 0.47582 0.47700 Eigenvalues --- 0.47905 0.48568 0.49828 0.50836 0.51983 Eigenvalues --- 0.53026 0.54728 0.56162 0.56903 0.61253 Eigenvalues --- 0.64461 0.67298 1.27348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.76175147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21639 0.78361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 -0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 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-3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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=-4.284402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714504 2.562696 2 9 0 -3.569188 -1.142773 1.731903 3 9 0 -7.010342 -1.112181 -1.438210 4 8 0 -0.873560 0.290282 -1.258477 5 7 0 -2.130721 2.040709 0.730760 6 7 0 1.550278 -1.017721 0.229855 7 7 0 -1.823383 2.743146 -0.382128 8 7 0 -3.484795 3.761551 0.751172 9 7 0 8.660970 0.929647 -1.670682 10 6 0 -1.561304 -0.209811 -0.138800 11 6 0 -0.886713 -1.562261 0.256169 12 6 0 -1.438149 0.801590 1.025636 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805307 -2.513688 -0.940745 15 6 0 0.478425 -1.383332 0.866203 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519363 -0.242473 -1.770090 18 6 0 2.652169 -0.968554 1.055223 19 6 0 -5.304169 -1.134889 0.170768 20 6 0 -4.851001 -0.456599 -2.113595 21 6 0 -3.122156 2.659637 1.390316 22 6 0 2.404217 -1.316031 2.361010 23 6 0 -5.722416 -0.899782 -1.130734 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665710 3.762727 -0.326410 26 6 0 5.113805 -0.522446 1.273541 27 6 0 4.033875 -0.212343 -0.863944 28 6 0 6.325760 -0.139185 0.723652 29 6 0 5.240884 0.172546 -1.425729 30 6 0 6.396824 0.211564 -0.633216 31 6 0 7.644699 0.607324 -1.205055 32 1 0 -1.527028 -2.012006 1.020946 33 1 0 -0.380159 1.026615 1.182508 34 1 0 -1.859329 0.401273 1.947622 35 1 0 -0.152183 -2.100501 -1.710758 36 1 0 -1.796837 -2.677953 -1.370255 37 1 0 -0.403915 -3.479703 -0.623573 38 1 0 -1.072265 1.245543 -1.315166 39 1 0 -2.815623 0.095735 -2.522174 40 1 0 -5.989073 -1.482698 0.934823 41 1 0 -5.210876 -0.286104 -3.121967 42 1 0 -3.535548 2.282926 2.315557 43 1 0 3.087328 -1.361042 3.197083 44 1 0 -2.680016 4.529060 -1.089398 45 1 0 5.080886 -0.791429 2.324021 46 1 0 3.135441 -0.244063 -1.469705 47 1 0 7.219368 -0.110070 1.337861 48 1 0 5.294601 0.443723 -2.474783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611005 4.273456 6.297563 0.000000 5 N 5.075907 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130654 4.811928 7 N 5.930656 4.755768 6.548541 2.772489 1.351441 8 N 7.156468 5.002135 6.401260 4.786120 2.189802 9 N 9.352683 12.862709 15.805477 9.564829 11.111345 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672583 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919235 14 C 3.916179 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400982 5.660121 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959264 3.843806 6.111069 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140501 5.872911 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641550 11.141223 5.201013 6.619015 25 C 7.072789 5.396003 6.623945 4.017266 2.090255 26 C 4.702402 8.717182 12.437697 6.551349 7.703734 27 C 4.977179 8.087687 11.095684 4.948859 6.754374 28 C 6.077503 9.996687 13.545183 7.479538 8.732930 29 C 6.294682 9.450824 12.318409 6.117864 7.904495 30 C 6.767070 10.331961 13.496385 7.297645 8.827526 31 C 8.191640 11.723473 14.757414 8.524324 10.067811 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416325 2.313921 6.347230 3.356059 2.059650 35 H 4.384980 4.944196 6.934363 2.537870 5.198580 36 H 4.784389 3.888622 5.443977 3.110523 5.176051 37 H 3.821417 4.585680 7.064961 3.851812 5.940625 38 H 5.208246 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866800 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186075 6.699455 44 H 8.005949 6.396879 7.120182 4.610761 3.131548 45 H 4.433123 8.677432 12.667085 7.032767 7.909915 46 H 4.909747 7.483984 10.182904 4.049967 6.147739 47 H 6.775521 10.845030 14.532564 8.508627 9.613458 48 H 7.118558 9.938809 12.446161 6.288811 8.243863 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613556 10.717781 12.704514 0.000000 10 C 3.235825 2.974533 4.501509 10.399034 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453648 1.547259 13 C 4.676166 3.424827 4.416697 11.841536 1.535095 14 C 3.026054 5.383571 7.029998 10.099494 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702992 12.939800 2.577683 17 C 5.504730 3.703607 4.731825 12.237004 2.548759 18 C 1.377612 5.989429 7.754268 6.865815 4.444630 19 C 6.855703 5.240297 5.255674 14.236515 3.867899 20 C 6.839809 4.733161 5.278844 13.590115 3.844845 21 C 6.058157 2.198942 1.324473 12.296529 3.606686 22 C 2.315172 6.471038 7.940648 7.774610 4.816444 23 C 7.399810 5.388301 5.502412 14.509312 4.332995 24 C 2.454827 6.710405 8.605272 5.395751 5.557504 25 C 6.398177 1.323693 1.353545 11.752748 4.127464 26 C 3.746105 7.844100 9.620884 4.833157 6.830045 27 C 2.830775 6.578339 8.656260 4.833733 5.641974 28 C 4.880665 8.714306 10.557627 3.511189 7.934393 29 C 4.216428 7.589530 9.682837 3.511438 6.933408 30 C 5.073957 8.604868 10.590814 2.591975 7.984598 31 C 6.468517 9.740818 11.732076 1.163403 9.303499 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734495 4.159891 9.481145 2.160950 34 H 4.073044 3.303543 3.919835 11.137684 2.194402 35 H 2.799422 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986907 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134641 3.502392 38 H 3.793045 1.917695 4.052203 9.744847 1.934180 39 H 5.279635 3.545859 4.959918 11.538312 2.710563 40 H 7.586501 6.078247 5.814403 15.074211 4.730544 41 H 7.581766 5.306428 5.862088 14.000442 4.714285 42 H 6.411712 3.228129 2.153186 12.902578 4.016870 43 H 3.359291 7.332817 8.684253 7.746475 5.836371 44 H 7.099479 2.103222 2.150451 11.912667 4.961054 45 H 4.111196 8.214950 9.827226 5.633539 7.107914 46 H 2.449448 5.890346 8.050141 5.652385 4.881792 47 H 5.847229 9.636937 11.397928 3.494361 8.904531 48 H 4.844671 7.767383 9.924342 3.495017 7.272369 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585992 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583413 7.054605 5.333731 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688993 8.337942 6.626009 4.732208 27 C 5.223898 5.877212 7.086950 5.359083 4.123815 28 C 7.366373 7.826528 9.445902 7.698091 5.979929 29 C 6.586788 7.142435 8.357154 6.633814 5.509512 30 C 7.548998 8.030363 9.460037 7.706638 6.310262 31 C 8.923411 9.354777 10.760567 9.011836 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835301 8.594918 6.947815 4.863973 46 H 4.570997 5.313930 6.256720 4.578263 3.716737 47 H 8.305869 8.710982 10.422555 8.681292 6.876334 48 H 7.049164 7.596771 8.616398 6.950427 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827802 4.543886 4.997722 22 C 6.662683 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809833 1.470284 9.276092 9.178013 25 C 4.912315 4.342184 7.250776 5.585274 5.076636 26 C 9.127107 9.158256 2.511239 10.494064 10.524941 27 C 8.141662 7.607458 2.482774 9.440381 8.975651 28 C 10.326689 10.156567 3.780616 11.685562 11.535628 29 C 9.463141 8.776830 3.762802 10.745061 10.134847 30 C 10.483385 9.991466 4.273868 11.805616 11.364486 31 C 11.830080 11.210606 5.702421 13.137785 12.573778 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122076 4.798585 4.169403 5.116593 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009738 5.347770 4.130034 3.849011 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803168 7.102704 4.405633 5.371480 43 H 7.581470 8.341006 2.220580 8.923394 9.593664 44 H 5.798615 4.892380 7.953324 6.368243 5.533440 45 H 9.240196 9.540827 2.745885 10.611495 10.883333 46 H 7.392148 6.661580 2.670899 8.643596 8.015175 47 H 11.250885 11.180216 4.655769 12.619482 12.558919 48 H 9.811398 8.868676 4.630109 11.037431 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823638 2.538608 9.812089 0.000000 25 C 2.091004 7.662908 5.632884 7.947047 0.000000 26 C 8.830081 3.025596 11.106151 1.403782 9.024599 27 C 8.033601 3.778126 9.784118 1.403217 7.808621 28 C 9.876283 4.409581 12.213754 2.425957 9.857691 29 C 9.168215 4.960033 11.019567 2.426841 8.752835 30 C 10.034875 5.219180 12.180254 2.803777 9.738296 31 C 11.263796 6.624105 13.452013 4.232348 10.818184 32 H 4.950264 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824867 6.132031 4.664024 3.871289 34 H 2.646796 4.614959 5.108078 6.065517 4.137734 35 H 6.410640 4.871331 5.727621 4.901474 6.527762 36 H 6.153624 5.781525 4.316182 6.398548 6.582318 37 H 7.009713 4.634093 5.932930 5.355594 7.593208 38 H 3.677139 5.671143 5.124485 5.635221 3.138936 39 H 4.687764 7.285966 3.372922 7.434891 4.276760 40 H 5.058223 8.515228 2.162735 9.990028 6.336397 41 H 5.779346 9.439991 2.145526 9.850677 5.539498 42 H 1.081145 6.945168 5.175804 8.213272 3.150622 43 H 7.614983 1.080595 9.826208 2.948836 8.471450 44 H 3.136752 8.480557 6.223362 8.508599 1.081491 45 H 8.948271 2.727843 11.342769 2.165836 9.368824 46 H 7.467846 4.044525 8.888560 2.147345 7.142467 47 H 10.706126 5.068220 13.198764 3.408811 10.746307 48 H 9.523185 5.902198 11.179720 3.409988 8.888072 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708898 5.020625 6.821949 6.255275 7.063191 34 H 7.066274 6.558299 8.293725 7.864149 8.652212 35 H 6.255152 4.669616 7.192834 5.859450 7.028246 36 H 7.706675 6.350810 8.763924 7.593282 8.719439 37 H 6.541379 5.516103 7.632994 6.770977 7.737932 38 H 6.935030 5.329324 7.797758 6.404638 7.571093 39 H 8.812799 7.054096 9.703374 8.131138 9.404827 40 H 11.149471 10.262010 12.389703 11.594135 12.599195 41 H 11.223875 9.516802 12.161593 10.598437 11.881930 42 H 9.152442 8.580895 10.278432 9.771217 10.565880 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583571 8.222413 10.304546 9.046159 10.061705 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382995 3.251866 0.000000 34 H 10.015407 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045557 2.473855 4.854833 4.877627 1.774130 38 H 8.740990 4.034335 2.601022 3.460932 3.492714 39 H 10.555324 4.319347 4.530198 4.581150 3.546232 40 H 13.958045 4.494156 6.149628 4.650795 6.438172 41 H 13.028375 5.806307 6.602088 6.116052 5.556430 42 H 11.840620 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143113 4.667214 5.397807 5.926899 44 H 11.045050 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867823 7.052007 6.736328 46 H 4.596554 5.573830 4.583482 6.086240 3.783245 47 H 2.676188 8.956407 7.685636 9.113507 8.221658 48 H 2.676179 8.048934 6.776315 8.410599 6.060055 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508446 5.357774 4.701716 43 H 6.815416 5.592398 6.667601 8.347272 9.354875 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031794 6.782195 7.433317 9.307391 11.178180 46 H 5.501007 4.869532 4.466273 6.052959 9.516971 47 H 9.758067 8.562481 8.810642 10.753756 13.285686 48 H 7.826451 7.161936 6.521089 8.117824 11.943944 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610393 0.000000 44 H 5.807099 4.167826 9.291367 0.000000 45 H 11.654806 9.148478 2.249660 10.009527 0.000000 46 H 8.508392 8.075641 4.798841 7.533053 4.298456 47 H 13.207271 11.061217 4.700573 11.198702 2.451503 48 H 10.550665 10.212813 6.348173 9.066630 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008118527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000433 -0.000003105 -0.000002133 2 9 0.000000302 -0.000002314 -0.000000781 3 9 -0.000000177 0.000001415 -0.000000221 4 8 -0.000000206 0.000001495 0.000000601 5 7 -0.000000024 -0.000001047 0.000003051 6 7 -0.000000004 -0.000000241 -0.000001334 7 7 -0.000000160 0.000000290 0.000003719 8 7 -0.000000033 -0.000001151 0.000005241 9 7 -0.000000323 0.000002424 -0.000000005 10 6 -0.000000012 0.000000052 0.000000102 11 6 0.000000125 -0.000000372 -0.000001654 12 6 0.000000119 -0.000001342 0.000001301 13 6 -0.000000061 0.000000420 0.000000004 14 6 -0.000000023 0.000001103 -0.000002851 15 6 0.000000246 -0.000001087 -0.000001687 16 6 0.000000115 -0.000000779 -0.000000398 17 6 -0.000000233 0.000001986 0.000000351 18 6 0.000000167 -0.000001181 -0.000001503 19 6 0.000000079 -0.000000477 -0.000000507 20 6 -0.000000309 0.000002346 0.000000260 21 6 0.000000117 -0.000001868 0.000003771 22 6 0.000000419 -0.000002860 -0.000001805 23 6 -0.000000108 0.000001097 -0.000000123 24 6 0.000000075 -0.000000443 -0.000001186 25 6 -0.000000301 0.000000363 0.000005171 26 6 0.000000282 -0.000001355 -0.000001241 27 6 -0.000000104 0.000001247 -0.000000804 28 6 0.000000131 -0.000000605 -0.000001055 29 6 -0.000000178 0.000001975 -0.000000401 30 6 -0.000000133 0.000001049 -0.000000570 31 6 -0.000000188 0.000001815 -0.000000275 32 1 0.000000244 -0.000001351 -0.000002137 33 1 0.000000118 -0.000001492 0.000001431 34 1 0.000000271 -0.000002501 0.000000878 35 1 -0.000000161 0.000002066 -0.000002441 36 1 -0.000000081 0.000001573 -0.000002914 37 1 0.000000068 0.000000723 -0.000004105 38 1 -0.000000246 0.000001536 0.000001801 39 1 -0.000000377 0.000002942 0.000000643 40 1 0.000000207 -0.000001450 -0.000000823 41 1 -0.000000448 0.000003570 0.000000530 42 1 0.000000239 -0.000003034 0.000003438 43 1 0.000000554 -0.000003813 -0.000001996 44 1 -0.000000367 0.000001183 0.000006072 45 1 0.000000373 -0.000002665 -0.000001594 46 1 -0.000000220 0.000001937 -0.000000634 47 1 0.000000191 -0.000001351 -0.000001081 48 1 -0.000000401 0.000003275 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000022 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 59 DE= 5.18D-11 DEPred=-4.28D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00203 0.00316 0.00340 0.00492 Eigenvalues --- 0.00545 0.00980 0.01169 0.01387 0.01496 Eigenvalues --- 0.01787 0.01820 0.01931 0.02042 0.02064 Eigenvalues --- 0.02128 0.02140 0.02154 0.02164 0.02174 Eigenvalues --- 0.02181 0.02187 0.02202 0.02218 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02281 0.02437 Eigenvalues --- 0.02503 0.02545 0.02868 0.02972 0.03851 Eigenvalues --- 0.04763 0.04914 0.05125 0.05561 0.05599 Eigenvalues --- 0.05686 0.05771 0.05854 0.06260 0.06533 Eigenvalues --- 0.06962 0.07967 0.08880 0.09339 0.12370 Eigenvalues --- 0.13892 0.14784 0.15241 0.15950 0.15991 Eigenvalues --- 0.16003 0.16003 0.16010 0.16015 0.16036 Eigenvalues --- 0.16060 0.16104 0.16421 0.16754 0.17300 Eigenvalues --- 0.17882 0.18593 0.19766 0.20964 0.22088 Eigenvalues --- 0.22593 0.22739 0.23027 0.23641 0.24076 Eigenvalues --- 0.24182 0.24231 0.24668 0.24942 0.25026 Eigenvalues --- 0.25072 0.25705 0.25871 0.26445 0.26964 Eigenvalues --- 0.27650 0.28408 0.29400 0.30589 0.31683 Eigenvalues --- 0.32393 0.33201 0.33921 0.34446 0.34491 Eigenvalues --- 0.34533 0.34579 0.34732 0.34854 0.35194 Eigenvalues --- 0.35401 0.35447 0.35471 0.35489 0.35504 Eigenvalues --- 0.35551 0.35630 0.35913 0.36050 0.36379 Eigenvalues --- 0.38233 0.41049 0.41296 0.42219 0.42545 Eigenvalues --- 0.42964 0.43759 0.44345 0.45718 0.46354 Eigenvalues --- 0.46430 0.46904 0.47319 0.47589 0.47757 Eigenvalues --- 0.47968 0.48594 0.49788 0.50663 0.52022 Eigenvalues --- 0.53083 0.54707 0.56090 0.56866 0.60962 Eigenvalues --- 0.64423 0.67444 1.27195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.08343073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39005 0.60995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 -0.00000 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D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.602507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714516 2.562695 2 9 0 -3.569186 -1.142766 1.731907 3 9 0 -7.010345 -1.112176 -1.438201 4 8 0 -0.873560 0.290273 -1.258483 5 7 0 -2.130713 2.040709 0.730751 6 7 0 1.550276 -1.017723 0.229857 7 7 0 -1.823377 2.743141 -0.382140 8 7 0 -3.484781 3.761556 0.751162 9 7 0 8.660963 0.929669 -1.670675 10 6 0 -1.561303 -0.209815 -0.138802 11 6 0 -0.886714 -1.562265 0.256169 12 6 0 -1.438144 0.801590 1.025630 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805310 -2.513695 -0.940743 15 6 0 0.478423 -1.383338 0.866203 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519365 -0.242479 -1.770090 18 6 0 2.652168 -0.968559 1.055224 19 6 0 -5.304170 -1.134883 0.170775 20 6 0 -4.851004 -0.456602 -2.113591 21 6 0 -3.122144 2.659643 1.390309 22 6 0 2.404217 -1.316042 2.361010 23 6 0 -5.722418 -0.899780 -1.130727 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665699 3.762725 -0.326423 26 6 0 5.113805 -0.522460 1.273540 27 6 0 4.033869 -0.212325 -0.863937 28 6 0 6.325759 -0.139194 0.723652 29 6 0 5.240876 0.172570 -1.425721 30 6 0 6.396819 0.211575 -0.633211 31 6 0 7.644693 0.607341 -1.205049 32 1 0 -1.527030 -2.012008 1.020947 33 1 0 -0.380153 1.026612 1.182500 34 1 0 -1.859323 0.401275 1.947618 35 1 0 -0.152185 -2.100511 -1.710756 36 1 0 -1.796841 -2.677959 -1.370252 37 1 0 -0.403920 -3.479710 -0.623569 38 1 0 -1.072263 1.245535 -1.315174 39 1 0 -2.815625 0.095726 -2.522176 40 1 0 -5.989074 -1.482687 0.934832 41 1 0 -5.210880 -0.286110 -3.121963 42 1 0 -3.535534 2.282937 2.315553 43 1 0 3.087328 -1.361056 3.197083 44 1 0 -2.680006 4.529056 -1.089414 45 1 0 5.080890 -0.791460 2.324015 46 1 0 3.135432 -0.244034 -1.469696 47 1 0 7.219369 -0.110090 1.337858 48 1 0 5.294590 0.443763 -2.474771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075914 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336730 8.722131 3.130653 4.811921 7 N 5.930663 4.755767 6.548540 2.772488 1.351441 8 N 7.156474 5.002135 6.401263 4.786121 2.189802 9 N 9.352683 12.862702 15.805476 9.564824 11.111324 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672589 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081851 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980078 4.400983 5.660117 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959270 3.843807 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140505 5.872913 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641546 11.141223 5.201012 6.619005 25 C 7.072796 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717179 12.437697 6.551352 7.703733 27 C 4.977178 8.087680 11.095682 4.948851 6.754351 28 C 6.077503 9.996683 13.545183 7.479538 8.732923 29 C 6.294682 9.450816 12.318407 6.117855 7.904470 30 C 6.767070 10.331955 13.496384 7.297641 8.827510 31 C 8.191640 11.723466 14.757413 8.524319 10.067792 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270989 3.895893 7.443248 2.596929 2.072904 34 H 3.416330 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944198 6.934367 2.537869 5.198580 36 H 4.784386 3.888626 5.443980 3.110521 5.176052 37 H 3.821412 4.585682 7.064962 3.851811 5.940625 38 H 5.208252 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866805 3.475229 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186079 6.699458 44 H 8.005957 6.396879 7.120182 4.610761 3.131548 45 H 4.433124 8.677432 12.667087 7.032774 7.909923 46 H 4.909746 7.483975 10.182900 4.049952 6.147707 47 H 6.775522 10.845028 14.532565 8.508629 9.613457 48 H 7.118557 9.938799 12.446158 6.288798 8.243830 6 7 8 9 10 6 N 0.000000 7 N 5.089221 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613555 10.717760 12.704486 0.000000 10 C 3.235823 2.974532 4.501510 10.399028 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588009 2.428959 3.609080 10.453632 1.547259 13 C 4.676165 3.424826 4.416699 11.841531 1.535095 14 C 3.026057 5.383570 7.029999 10.099499 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525229 4.317760 4.702993 12.939795 2.577683 17 C 5.504730 3.703606 4.731828 12.237001 2.548759 18 C 1.377612 5.989426 7.754262 6.865815 4.444629 19 C 6.855702 5.240296 5.255676 14.236511 3.867899 20 C 6.839810 4.733160 5.278847 13.590113 3.844845 21 C 6.058150 2.198942 1.324473 12.296505 3.606687 22 C 2.315172 6.471042 7.940649 7.774611 4.816445 23 C 7.399810 5.388300 5.502415 14.509310 4.332995 24 C 2.454827 6.710397 8.605261 5.395751 5.557501 25 C 6.398170 1.323693 1.353545 11.752723 4.127465 26 C 3.746104 7.844101 9.620881 4.833157 6.830046 27 C 2.830774 6.578315 8.656233 4.833733 5.641965 28 C 4.880665 8.714301 10.557619 3.511189 7.934391 29 C 4.216428 7.589504 9.682806 3.511438 6.933399 30 C 5.073957 8.604852 10.590792 2.591975 7.984592 31 C 6.468516 9.740799 11.732051 1.163403 9.303493 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481127 2.160950 34 H 4.073037 3.303544 3.919835 11.137669 2.194401 35 H 2.799425 5.293303 7.178514 9.319612 2.833969 36 H 4.064470 5.510480 6.986908 11.066656 2.768336 37 H 3.257084 6.387254 7.988587 10.134651 3.502392 38 H 3.793042 1.917694 4.052203 9.744836 1.934180 39 H 5.279635 3.545859 4.959921 11.538310 2.710563 40 H 7.586500 6.078246 5.814405 15.074206 4.730544 41 H 7.581767 5.306427 5.862091 14.000442 4.714285 42 H 6.411704 3.228129 2.153186 12.902553 4.016871 43 H 3.359291 7.332822 8.684256 7.746476 5.836373 44 H 7.099473 2.103222 2.150451 11.912641 4.961054 45 H 4.111196 8.214961 9.827235 5.633538 7.107919 46 H 2.449448 5.890312 8.050105 5.652385 4.881779 47 H 5.847229 9.636938 11.397925 3.494361 8.904531 48 H 4.844671 7.767348 9.924301 3.495017 7.272357 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439160 22 C 3.914231 4.585994 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583405 7.054603 5.333734 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174340 6.688991 8.337943 6.626009 4.732209 27 C 5.223898 5.877194 7.086944 5.359091 4.123815 28 C 7.366373 7.826523 9.445901 7.698092 5.979929 29 C 6.586788 7.142416 8.357148 6.633822 5.509512 30 C 7.548998 8.030350 9.460033 7.706643 6.310261 31 C 8.923411 9.354763 10.760562 9.011841 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870739 2.131098 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943599 6.408218 5.626192 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835307 8.594921 6.947812 4.863973 46 H 4.570996 5.313905 6.256712 4.578275 3.716737 47 H 8.305869 8.710981 10.422555 8.681291 6.876334 48 H 7.049163 7.596746 8.616389 6.950438 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782010 4.309085 6.827796 4.543889 4.997725 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809833 1.470284 9.276090 9.178013 25 C 4.912315 4.342185 7.250773 5.585274 5.076637 26 C 9.127106 9.158258 2.511239 10.494063 10.524943 27 C 8.141656 7.607454 2.482774 9.440376 8.975649 28 C 10.326687 10.156568 3.780616 11.685560 11.535629 29 C 9.463135 8.776826 3.762801 10.745056 10.134845 30 C 10.483381 9.991464 4.273868 11.805613 11.364485 31 C 11.830075 11.210604 5.702421 13.137781 12.573777 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798580 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102697 4.405636 5.371485 43 H 7.581469 8.341007 2.220580 8.923392 9.593665 44 H 5.798615 4.892380 7.953321 6.368243 5.533440 45 H 9.240197 9.540831 2.745885 10.611496 10.883336 46 H 7.392140 6.661574 2.670899 8.643590 8.015170 47 H 11.250884 11.180218 4.655769 12.619482 12.558921 48 H 9.811390 8.868669 4.630109 11.037425 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078045 8.854812 0.000000 24 C 7.823626 2.538609 9.812088 0.000000 25 C 2.091004 7.662912 5.632884 7.947038 0.000000 26 C 8.830077 3.025596 11.106152 1.403782 9.024598 27 C 8.033575 3.778126 9.784115 1.403217 7.808595 28 C 9.876274 4.409581 12.213754 2.425957 9.857685 29 C 9.168187 4.960033 11.019564 2.426841 8.752805 30 C 10.034855 5.219181 12.180252 2.803777 9.738276 31 C 11.263774 6.624105 13.452011 4.232348 10.818161 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198200 3.824870 6.132031 4.664014 3.871289 34 H 2.646796 4.614959 5.108078 6.065509 4.137734 35 H 6.410641 4.871330 5.727625 4.901477 6.527761 36 H 6.153626 5.781524 4.316185 6.398550 6.582317 37 H 7.009714 4.634091 5.932931 5.355599 7.593208 38 H 3.677139 5.671147 5.124484 5.635217 3.138936 39 H 4.687767 7.285969 3.372922 7.434891 4.276762 40 H 5.058225 8.515226 2.162735 9.990026 6.336397 41 H 5.779349 9.439992 2.145526 9.850678 5.539499 42 H 1.081145 6.945168 5.175808 8.213260 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471454 44 H 3.136752 8.480561 6.223362 8.508590 1.081491 45 H 8.948278 2.727844 11.342771 2.165836 9.368835 46 H 7.467813 4.044525 8.888556 2.147345 7.142431 47 H 10.706123 5.068220 13.198765 3.408811 10.746307 48 H 9.523149 5.902198 11.179715 3.409988 8.888032 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708895 5.020603 6.821943 6.255252 7.063175 34 H 7.066271 6.558282 8.293719 7.864131 8.652199 35 H 6.255151 4.669625 7.192835 5.859458 7.028250 36 H 7.706675 6.350817 8.763925 7.593290 8.719443 37 H 6.541379 5.516118 7.632997 6.770991 7.737941 38 H 6.935033 5.329310 7.797757 6.404623 7.571085 39 H 8.812802 7.054092 9.703376 8.131134 9.404825 40 H 11.149470 10.262006 12.389701 11.594131 12.599192 41 H 11.223878 9.516801 12.161595 10.598435 11.881930 42 H 9.152437 8.580870 10.278422 9.771190 10.565859 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583572 8.222386 10.304541 9.046128 10.061685 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382978 3.251867 0.000000 34 H 10.015393 2.606353 1.778875 0.000000 35 H 8.269190 3.059450 4.266356 4.749416 0.000000 36 H 9.998152 2.496823 4.716714 4.527014 1.776029 37 H 9.045567 2.473855 4.854832 4.877628 1.774130 38 H 8.740980 4.034335 2.601023 3.460932 3.492713 39 H 10.555322 4.319345 4.530198 4.581150 3.546233 40 H 13.958041 4.494155 6.149627 4.650794 6.438176 41 H 13.028375 5.806305 6.602088 6.116052 5.556433 42 H 11.840596 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667218 5.397808 5.926898 44 H 11.045027 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867830 7.052010 6.736325 46 H 4.596554 5.573831 4.583451 6.086218 3.783259 47 H 2.676188 8.956407 7.685634 9.113504 8.221657 48 H 2.676179 8.048935 6.776286 8.410577 6.060067 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357777 4.701720 43 H 6.815415 5.592396 6.667606 8.347274 9.354872 44 H 7.266355 8.338939 3.662966 4.661075 7.154618 45 H 8.031791 6.782189 7.433326 9.307396 11.178180 46 H 5.501017 4.869553 4.466250 6.052953 9.516965 47 H 9.758066 8.562481 8.810645 10.753759 13.285685 48 H 7.826461 7.161955 6.521067 8.117818 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610392 0.000000 44 H 5.807100 4.167826 9.291372 0.000000 45 H 11.654810 9.148483 2.249661 10.009540 0.000000 46 H 8.508389 8.075610 4.798841 7.533015 4.298456 47 H 13.207274 11.061212 4.700574 11.198703 2.451503 48 H 10.550662 10.212778 6.348173 9.066587 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010402901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1276 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000400 -0.000003148 -0.000002163 2 9 0.000000298 -0.000002311 -0.000000818 3 9 -0.000000165 0.000001415 -0.000000223 4 8 -0.000000191 0.000001490 0.000000625 5 7 -0.000000047 -0.000001159 0.000003144 6 7 -0.000000245 -0.000000327 -0.000001297 7 7 -0.000000051 0.000000237 0.000003783 8 7 0.000000069 -0.000001194 0.000005151 9 7 -0.000000384 0.000002400 0.000000022 10 6 0.000000011 0.000000061 0.000000065 11 6 0.000000215 -0.000000406 -0.000001547 12 6 0.000000124 -0.000001316 0.000001279 13 6 -0.000000067 0.000000408 0.000000070 14 6 -0.000000017 0.000001110 -0.000002834 15 6 0.000000343 -0.000000986 -0.000001785 16 6 0.000000113 -0.000000783 -0.000000393 17 6 -0.000000246 0.000001995 0.000000326 18 6 0.000000136 -0.000001191 -0.000001603 19 6 0.000000107 -0.000000478 -0.000000498 20 6 -0.000000311 0.000002350 0.000000247 21 6 0.000000142 -0.000001798 0.000003664 22 6 0.000000391 -0.000002837 -0.000001679 23 6 -0.000000140 0.000001082 -0.000000112 24 6 0.000000045 -0.000000435 -0.000001247 25 6 -0.000000555 0.000000531 0.000005264 26 6 0.000000412 -0.000001332 -0.000001169 27 6 -0.000000057 0.000001276 -0.000000913 28 6 0.000000195 -0.000000553 -0.000001175 29 6 -0.000000104 0.000001963 -0.000000345 30 6 -0.000000229 0.000001011 -0.000000543 31 6 -0.000000145 0.000001833 -0.000000290 32 1 0.000000246 -0.000001337 -0.000002166 33 1 0.000000110 -0.000001499 0.000001429 34 1 0.000000273 -0.000002487 0.000000864 35 1 -0.000000164 0.000002060 -0.000002446 36 1 -0.000000082 0.000001568 -0.000002921 37 1 0.000000063 0.000000729 -0.000004116 38 1 -0.000000261 0.000001522 0.000001794 39 1 -0.000000372 0.000002956 0.000000641 40 1 0.000000207 -0.000001454 -0.000000830 41 1 -0.000000449 0.000003573 0.000000531 42 1 0.000000250 -0.000003046 0.000003426 43 1 0.000000604 -0.000003807 -0.000001945 44 1 -0.000000341 0.000001158 0.000006078 45 1 0.000000339 -0.000002649 -0.000001550 46 1 -0.000000233 0.000001902 -0.000000631 47 1 0.000000164 -0.000001326 -0.000001078 48 1 -0.000000401 0.000003231 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000049 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 60 DE= -9.55D-12 DEPred=-4.60D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00265 0.00302 0.00378 0.00456 Eigenvalues --- 0.00516 0.00992 0.01164 0.01379 0.01496 Eigenvalues --- 0.01788 0.01833 0.01933 0.02042 0.02064 Eigenvalues --- 0.02128 0.02138 0.02153 0.02165 0.02174 Eigenvalues --- 0.02183 0.02186 0.02201 0.02221 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02442 Eigenvalues --- 0.02503 0.02540 0.02815 0.02972 0.03856 Eigenvalues --- 0.04773 0.04914 0.05212 0.05570 0.05596 Eigenvalues --- 0.05687 0.05803 0.05863 0.06256 0.06566 Eigenvalues --- 0.06979 0.08051 0.08857 0.09324 0.12282 Eigenvalues --- 0.13743 0.14536 0.15256 0.15950 0.15991 Eigenvalues --- 0.16002 0.16004 0.16008 0.16016 0.16031 Eigenvalues --- 0.16054 0.16105 0.16406 0.16946 0.17312 Eigenvalues --- 0.17844 0.18654 0.19949 0.20873 0.22061 Eigenvalues --- 0.22580 0.22679 0.23091 0.23585 0.23988 Eigenvalues --- 0.24171 0.24254 0.24656 0.24953 0.25034 Eigenvalues --- 0.25057 0.25736 0.25881 0.26472 0.27055 Eigenvalues --- 0.27693 0.28428 0.29402 0.30541 0.31739 Eigenvalues --- 0.32475 0.33252 0.33687 0.34445 0.34487 Eigenvalues --- 0.34537 0.34593 0.34817 0.34862 0.35193 Eigenvalues --- 0.35402 0.35436 0.35471 0.35485 0.35519 Eigenvalues --- 0.35541 0.35621 0.35939 0.36071 0.36417 Eigenvalues --- 0.38290 0.41075 0.41343 0.42253 0.42503 Eigenvalues --- 0.43016 0.43784 0.44385 0.45374 0.46175 Eigenvalues --- 0.46416 0.46931 0.47266 0.47585 0.47649 Eigenvalues --- 0.47904 0.48579 0.49847 0.50629 0.52123 Eigenvalues --- 0.52986 0.54620 0.56098 0.56954 0.61039 Eigenvalues --- 0.64761 0.67024 1.27582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.60185123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47206 0.52794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 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-0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 -0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 -0.00000 -0.00001 0.00000 -0.00000 -3.11819 D90 0.02375 -0.00000 -0.00001 0.00000 -0.00000 0.02375 D91 0.02249 -0.00000 -0.00001 0.00000 -0.00001 0.02249 D92 -3.11875 -0.00000 -0.00001 0.00000 -0.00001 -3.11876 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 -0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.806037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714504 2.562698 2 9 0 -3.569190 -1.142773 1.731902 3 9 0 -7.010340 -1.112181 -1.438215 4 8 0 -0.873558 0.290280 -1.258475 5 7 0 -2.130721 2.040709 0.730759 6 7 0 1.550277 -1.017721 0.229857 7 7 0 -1.823382 2.743145 -0.382129 8 7 0 -3.484794 3.761552 0.751169 9 7 0 8.660968 0.929649 -1.670685 10 6 0 -1.561303 -0.209811 -0.138798 11 6 0 -0.886713 -1.562261 0.256172 12 6 0 -1.438150 0.801591 1.025637 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513690 -0.940740 15 6 0 0.478424 -1.383332 0.866205 16 6 0 -3.968981 -0.907495 0.461851 17 6 0 -3.519361 -0.242474 -1.770091 18 6 0 2.652169 -0.968554 1.055224 19 6 0 -5.304170 -1.134888 0.170766 20 6 0 -4.850999 -0.456600 -2.113597 21 6 0 -3.122157 2.659638 1.390314 22 6 0 2.404218 -1.316031 2.361011 23 6 0 -5.722415 -0.899782 -1.130737 24 6 0 3.948879 -0.565542 0.491432 25 6 0 -2.665708 3.762727 -0.326412 26 6 0 5.113806 -0.522452 1.273539 27 6 0 4.033872 -0.212337 -0.863942 28 6 0 6.325761 -0.139191 0.723649 29 6 0 5.240881 0.172553 -1.425728 30 6 0 6.396823 0.211566 -0.633217 31 6 0 7.644697 0.607326 -1.205057 32 1 0 -1.527028 -2.012005 1.020950 33 1 0 -0.380160 1.026615 1.182510 34 1 0 -1.859331 0.401273 1.947623 35 1 0 -0.152184 -2.100504 -1.710754 36 1 0 -1.796838 -2.677955 -1.370250 37 1 0 -0.403916 -3.479705 -0.623568 38 1 0 -1.072263 1.245542 -1.315165 39 1 0 -2.815620 0.095734 -2.522174 40 1 0 -5.989075 -1.482697 0.934820 41 1 0 -5.210872 -0.286105 -3.121970 42 1 0 -3.535550 2.282927 2.315555 43 1 0 3.087330 -1.361042 3.197084 44 1 0 -2.680012 4.529060 -1.089400 45 1 0 5.080889 -0.791441 2.324017 46 1 0 3.135437 -0.244052 -1.469702 47 1 0 7.219370 -0.110081 1.337856 48 1 0 5.294596 0.443736 -2.474781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.611004 4.273457 6.297563 0.000000 5 N 5.075909 3.634011 6.201278 2.932834 0.000000 6 N 2.562360 5.336733 8.722130 3.130652 4.811927 7 N 5.930656 4.755768 6.548541 2.772489 1.351442 8 N 7.156469 5.002135 6.401261 4.786120 2.189802 9 N 9.352683 12.862709 15.805474 9.564826 11.111342 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672584 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420111 2.919235 14 C 3.916178 4.081848 6.380763 2.822741 5.029233 15 C 1.749953 4.146141 7.839991 3.023756 4.306976 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260476 9.980078 4.400980 5.660122 19 C 6.536703 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661204 21 C 5.959266 3.843806 6.111069 4.205489 1.342025 22 C 1.711993 6.008944 10.154289 5.140500 5.872912 23 C 7.497791 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641552 11.141222 5.201010 6.619014 25 C 7.072789 5.396004 6.623946 4.017266 2.090255 26 C 4.702403 8.717185 12.437697 6.551348 7.703738 27 C 4.977179 8.087687 11.095681 4.948854 6.754369 28 C 6.077503 9.996690 13.545182 7.479536 8.732932 29 C 6.294682 9.450823 12.318405 6.117859 7.904490 30 C 6.767070 10.331962 13.496382 7.297642 8.827525 31 C 8.191640 11.723474 14.757411 8.524320 10.067809 32 H 2.767166 2.330546 6.076503 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944195 6.934361 2.537870 5.198580 36 H 4.784388 3.888620 5.443976 3.110524 5.176051 37 H 3.821417 4.585679 7.064960 3.851812 5.940625 38 H 5.208245 4.606877 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938237 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819359 11.113544 6.186074 6.699457 44 H 8.005949 6.396880 7.120183 4.610761 3.131548 45 H 4.433123 8.677437 12.667087 7.032767 7.909922 46 H 4.909747 7.483982 10.182899 4.049959 6.147730 47 H 6.775522 10.845034 14.532564 8.508626 9.613463 48 H 7.118558 9.938807 12.446155 6.288805 8.243854 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961692 2.254286 0.000000 9 N 7.613556 10.717776 12.704510 0.000000 10 C 3.235824 2.974533 4.501509 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453647 1.547259 13 C 4.676165 3.424827 4.416697 11.841534 1.535095 14 C 3.026054 5.383571 7.029998 10.099494 2.553918 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525231 4.317762 4.702992 12.939799 2.577683 17 C 5.504728 3.703607 4.731825 12.236999 2.548759 18 C 1.377612 5.989428 7.754268 6.865815 4.444629 19 C 6.855703 5.240298 5.255675 14.236513 3.867899 20 C 6.839808 4.733161 5.278844 13.590110 3.844845 21 C 6.058157 2.198941 1.324473 12.296527 3.606686 22 C 2.315172 6.471038 7.940649 7.774610 4.816444 23 C 7.399809 5.388302 5.502413 14.509309 4.332995 24 C 2.454827 6.710403 8.605272 5.395751 5.557503 25 C 6.398175 1.323693 1.353545 11.752743 4.127465 26 C 3.746105 7.844102 9.620888 4.833157 6.830046 27 C 2.830775 6.578331 8.656253 4.833733 5.641971 28 C 4.880665 8.714306 10.557630 3.511189 7.934393 29 C 4.216428 7.589522 9.682830 3.511437 6.933405 30 C 5.073958 8.604865 10.590811 2.591975 7.984596 31 C 6.468517 9.740814 11.732073 1.163403 9.303497 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734494 4.159890 9.481145 2.160950 34 H 4.073045 3.303543 3.919835 11.137684 2.194401 35 H 2.799422 5.293306 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986906 11.066651 2.768336 37 H 3.257080 6.387256 7.988586 10.134642 3.502392 38 H 3.793042 1.917695 4.052203 9.744842 1.934180 39 H 5.279632 3.545859 4.959918 11.538306 2.710562 40 H 7.586501 6.078248 5.814404 15.074210 4.730544 41 H 7.581764 5.306428 5.862087 14.000436 4.714285 42 H 6.411712 3.228129 2.153186 12.902577 4.016870 43 H 3.359291 7.332817 8.684255 7.746475 5.836372 44 H 7.099477 2.103222 2.150451 11.912660 4.961054 45 H 4.111196 8.214955 9.827234 5.633539 7.107916 46 H 2.449448 5.890335 8.050130 5.652385 4.881787 47 H 5.847229 9.636940 11.397933 3.494361 8.904532 48 H 4.844672 7.767372 9.924331 3.495017 7.272365 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574691 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457017 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585994 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583413 7.054604 5.333731 3.585148 25 C 5.644442 3.478974 4.239384 6.575097 6.147343 26 C 6.174340 6.688996 8.337943 6.626007 4.732209 27 C 5.223898 5.877209 7.086947 5.359085 4.123815 28 C 7.366373 7.826531 9.445902 7.698090 5.979929 29 C 6.586788 7.142432 8.357150 6.633816 5.509512 30 C 7.548998 8.030363 9.460035 7.706638 6.310262 31 C 8.923411 9.354777 10.760564 9.011836 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951714 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036970 7.289510 6.982585 45 H 6.362580 6.835307 8.594920 6.947813 4.863973 46 H 4.570996 5.313923 6.256715 4.578267 3.716737 47 H 8.305869 8.710986 10.422555 8.681290 6.876334 48 H 7.049163 7.596766 8.616393 6.950430 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826227 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782009 4.309082 6.827803 4.543887 4.997722 22 C 6.662685 7.301186 1.373790 8.015562 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809831 1.470284 9.276092 9.178011 25 C 4.912316 4.342185 7.250776 5.585275 5.076637 26 C 9.127108 9.158255 2.511240 10.494065 10.524940 27 C 8.141660 7.607453 2.482774 9.440379 8.975647 28 C 10.326690 10.156566 3.780617 11.685563 11.535626 29 C 9.463139 8.776825 3.762802 10.745058 10.134842 30 C 10.483384 9.991462 4.273868 11.805615 11.364482 31 C 11.830079 11.210602 5.702421 13.137783 12.573774 32 H 2.737822 3.858826 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122075 4.798587 4.169404 5.116594 35 H 4.550980 3.846254 4.098334 5.569155 4.994353 36 H 3.348033 3.009738 5.347770 4.130031 3.849011 37 H 4.528143 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899903 4.938862 5.077743 4.220619 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715222 4.803167 7.102706 4.405633 5.371480 43 H 7.581472 8.341006 2.220580 8.923397 9.593665 44 H 5.798616 4.892380 7.953322 6.368244 5.533440 45 H 9.240199 9.540827 2.745885 10.611498 10.883333 46 H 7.392144 6.661574 2.670899 8.643592 8.015169 47 H 11.250887 11.180215 4.655769 12.619484 12.558918 48 H 9.811395 8.868669 4.630109 11.037427 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078042 8.854814 0.000000 24 C 7.823638 2.538609 9.812087 0.000000 25 C 2.091004 7.662909 5.632884 7.947045 0.000000 26 C 8.830086 3.025596 11.106151 1.403782 9.024601 27 C 8.033595 3.778126 9.784114 1.403217 7.808613 28 C 9.876286 4.409581 12.213754 2.425958 9.857692 29 C 9.168210 4.960033 11.019563 2.426841 8.752827 30 C 10.034874 5.219181 12.180252 2.803777 9.738292 31 C 11.263795 6.624105 13.452010 4.232348 10.818180 32 H 4.950264 4.211276 4.844385 5.688427 6.038171 33 H 3.198201 3.824868 6.132031 4.664025 3.871289 34 H 2.646796 4.614962 5.108078 6.065519 4.137734 35 H 6.410640 4.871331 5.727619 4.901474 6.527762 36 H 6.153623 5.781524 4.316181 6.398547 6.582318 37 H 7.009713 4.634092 5.932929 5.355594 7.593208 38 H 3.677139 5.671142 5.124485 5.635218 3.138936 39 H 4.687764 7.285965 3.372922 7.434887 4.276760 40 H 5.058224 8.515231 2.162735 9.990029 6.336398 41 H 5.779346 9.439991 2.145526 9.850674 5.539499 42 H 1.081145 6.945172 5.175804 8.213274 3.150622 43 H 7.614985 1.080595 9.826209 2.948837 8.471450 44 H 3.136752 8.480556 6.223363 8.508596 1.081491 45 H 8.948280 2.727844 11.342770 2.165836 9.368830 46 H 7.467836 4.044525 8.888555 2.147345 7.142455 47 H 10.706132 5.068220 13.198764 3.408811 10.746310 48 H 9.523177 5.902198 11.179714 3.409988 8.888060 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708902 5.020622 6.821952 6.255272 7.063191 34 H 7.066279 6.558297 8.293729 7.864147 8.652213 35 H 6.255150 4.669618 7.192832 5.859452 7.028246 36 H 7.706673 6.350811 8.763923 7.593284 8.719439 37 H 6.541377 5.516107 7.632993 6.770980 7.737933 38 H 6.935030 5.329317 7.797756 6.404632 7.571089 39 H 8.812797 7.054090 9.703371 8.131131 9.404822 40 H 11.149473 10.262009 12.389704 11.594134 12.599195 41 H 11.223873 9.516797 12.161590 10.598431 11.881925 42 H 9.152448 8.580891 10.278437 9.771213 10.565880 43 H 2.917167 4.325206 4.254202 5.325419 5.300665 44 H 9.583573 8.222404 10.304546 9.046149 10.061699 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382995 3.251865 0.000000 34 H 10.015408 2.606350 1.778875 0.000000 35 H 8.269185 3.059450 4.266360 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045558 2.473856 4.854833 4.877627 1.774130 38 H 8.740985 4.034335 2.601022 3.460932 3.492715 39 H 10.555318 4.319348 4.530198 4.581149 3.546231 40 H 13.958044 4.494157 6.149628 4.650795 6.438170 41 H 13.028370 5.806309 6.602088 6.116052 5.556428 42 H 11.840619 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397811 5.926899 44 H 11.045044 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844876 5.867830 7.052014 6.736325 46 H 4.596554 5.573830 4.583475 6.086235 3.783249 47 H 2.676188 8.956407 7.685640 9.113513 8.221655 48 H 2.676179 8.048935 6.776310 8.410596 6.060058 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412099 0.000000 40 H 4.931210 6.132749 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357773 4.701717 43 H 6.815416 5.592398 6.667599 8.347271 9.354879 44 H 7.266357 8.338940 3.662966 4.661074 7.154620 45 H 8.031792 6.782190 7.433319 9.307390 11.178184 46 H 5.501010 4.869539 4.466263 6.052952 9.516968 47 H 9.758065 8.562479 8.810642 10.753754 13.285689 48 H 7.826454 7.161942 6.521080 8.117817 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807100 4.167826 9.291366 0.000000 45 H 11.654805 9.148488 2.249660 10.009533 0.000000 46 H 8.508386 8.075633 4.798841 7.533039 4.298456 47 H 13.207269 11.061225 4.700574 11.198704 2.451503 48 H 10.550657 10.212806 6.348173 9.066616 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008459431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000481 -0.000003156 -0.000002096 2 9 0.000000319 -0.000002322 -0.000000739 3 9 -0.000000173 0.000001415 -0.000000216 4 8 -0.000000198 0.000001489 0.000000583 5 7 0.000000019 -0.000000907 0.000002839 6 7 0.000000250 -0.000000214 -0.000001393 7 7 -0.000000197 0.000000445 0.000003675 8 7 -0.000000083 -0.000001077 0.000005298 9 7 -0.000000239 0.000002451 -0.000000043 10 6 -0.000000024 0.000000055 0.000000093 11 6 0.000000067 -0.000000353 -0.000001735 12 6 0.000000114 -0.000001401 0.000001325 13 6 -0.000000040 0.000000433 -0.000000020 14 6 -0.000000038 0.000001086 -0.000002852 15 6 0.000000104 -0.000001085 -0.000001566 16 6 0.000000124 -0.000000777 -0.000000403 17 6 -0.000000259 0.000001984 0.000000328 18 6 0.000000275 -0.000001191 -0.000001393 19 6 0.000000029 -0.000000483 -0.000000525 20 6 -0.000000287 0.000002345 0.000000281 21 6 -0.000000004 -0.000001918 0.000003965 22 6 0.000000414 -0.000002795 -0.000001943 23 6 -0.000000090 0.000001109 -0.000000137 24 6 0.000000115 -0.000000456 -0.000001123 25 6 -0.000000100 0.000000075 0.000005101 26 6 0.000000125 -0.000001360 -0.000001333 27 6 -0.000000157 0.000001195 -0.000000643 28 6 0.000000056 -0.000000652 -0.000000916 29 6 -0.000000258 0.000001977 -0.000000487 30 6 -0.000000038 0.000001072 -0.000000582 31 6 -0.000000263 0.000001796 -0.000000252 32 1 0.000000236 -0.000001362 -0.000002119 33 1 0.000000130 -0.000001488 0.000001433 34 1 0.000000259 -0.000002514 0.000000907 35 1 -0.000000151 0.000002076 -0.000002446 36 1 -0.000000079 0.000001574 -0.000002908 37 1 0.000000074 0.000000719 -0.000004100 38 1 -0.000000253 0.000001560 0.000001810 39 1 -0.000000390 0.000002935 0.000000652 40 1 0.000000211 -0.000001452 -0.000000813 41 1 -0.000000444 0.000003569 0.000000537 42 1 0.000000224 -0.000003031 0.000003467 43 1 0.000000494 -0.000003807 -0.000002056 44 1 -0.000000382 0.000001197 0.000006077 45 1 0.000000394 -0.000002637 -0.000001643 46 1 -0.000000195 0.000001936 -0.000000660 47 1 0.000000214 -0.000001333 -0.000001079 48 1 -0.000000386 0.000003275 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000027 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 61 DE= 1.82D-11 DEPred=-4.81D-12 R=-3.78D+00 Trust test=-3.78D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00052 0.00216 0.00310 0.00334 0.00486 Eigenvalues --- 0.00530 0.00982 0.01161 0.01382 0.01495 Eigenvalues --- 0.01786 0.01822 0.01930 0.02042 0.02064 Eigenvalues --- 0.02128 0.02139 0.02153 0.02165 0.02174 Eigenvalues --- 0.02183 0.02187 0.02201 0.02219 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02438 Eigenvalues --- 0.02503 0.02536 0.02786 0.02975 0.03857 Eigenvalues --- 0.04776 0.04915 0.05147 0.05570 0.05597 Eigenvalues --- 0.05686 0.05800 0.05865 0.06264 0.06558 Eigenvalues --- 0.06985 0.08017 0.08872 0.09345 0.12353 Eigenvalues --- 0.13837 0.14688 0.15256 0.15950 0.15989 Eigenvalues --- 0.16002 0.16004 0.16009 0.16015 0.16026 Eigenvalues --- 0.16058 0.16104 0.16395 0.16809 0.17319 Eigenvalues --- 0.17861 0.18593 0.19799 0.20913 0.22086 Eigenvalues --- 0.22587 0.22732 0.23055 0.23632 0.24019 Eigenvalues --- 0.24186 0.24228 0.24666 0.24943 0.25031 Eigenvalues --- 0.25065 0.25706 0.25870 0.26447 0.27034 Eigenvalues --- 0.27682 0.28433 0.29404 0.30591 0.31676 Eigenvalues --- 0.32390 0.33280 0.33764 0.34445 0.34491 Eigenvalues --- 0.34533 0.34570 0.34804 0.34855 0.35203 Eigenvalues --- 0.35402 0.35453 0.35457 0.35486 0.35507 Eigenvalues --- 0.35541 0.35621 0.35924 0.36050 0.36379 Eigenvalues --- 0.38216 0.41071 0.41304 0.42238 0.42568 Eigenvalues --- 0.42989 0.43792 0.44348 0.45601 0.46204 Eigenvalues --- 0.46422 0.46874 0.47286 0.47588 0.47740 Eigenvalues --- 0.47930 0.48565 0.49731 0.50726 0.52006 Eigenvalues --- 0.53073 0.54690 0.56132 0.56807 0.61158 Eigenvalues --- 0.64436 0.67441 1.27264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.22461891D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79734 0.20266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 -0.00000 -0.00000 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1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 -0.00000 0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 -0.00000 -0.00000 0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 -0.00000 -0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 -0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.044856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714514 2.562695 2 9 0 -3.569187 -1.142768 1.731905 3 9 0 -7.010344 -1.112177 -1.438204 4 8 0 -0.873559 0.290276 -1.258481 5 7 0 -2.130715 2.040709 0.730754 6 7 0 1.550277 -1.017723 0.229856 7 7 0 -1.823379 2.743142 -0.382136 8 7 0 -3.484786 3.761554 0.751166 9 7 0 8.660965 0.929663 -1.670677 10 6 0 -1.561303 -0.209814 -0.138802 11 6 0 -0.886714 -1.562264 0.256169 12 6 0 -1.438146 0.801590 1.025632 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805309 -2.513693 -0.940744 15 6 0 0.478424 -1.383336 0.866202 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519364 -0.242477 -1.770090 18 6 0 2.652168 -0.968558 1.055224 19 6 0 -5.304170 -1.134884 0.170773 20 6 0 -4.851003 -0.456600 -2.113592 21 6 0 -3.122147 2.659641 1.390312 22 6 0 2.404217 -1.316040 2.361010 23 6 0 -5.722418 -0.899780 -1.130729 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665703 3.762725 -0.326418 26 6 0 5.113804 -0.522453 1.273541 27 6 0 4.033871 -0.212333 -0.863940 28 6 0 6.325759 -0.139189 0.723653 29 6 0 5.240879 0.172560 -1.425724 30 6 0 6.396820 0.211572 -0.633213 31 6 0 7.644694 0.607336 -1.205051 32 1 0 -1.527029 -2.012007 1.020947 33 1 0 -0.380155 1.026613 1.182502 34 1 0 -1.859325 0.401274 1.947620 35 1 0 -0.152185 -2.100508 -1.710757 36 1 0 -1.796840 -2.677957 -1.370253 37 1 0 -0.403919 -3.479708 -0.623571 38 1 0 -1.072263 1.245537 -1.315172 39 1 0 -2.815625 0.095729 -2.522175 40 1 0 -5.989073 -1.482690 0.934829 41 1 0 -5.210879 -0.286107 -3.121965 42 1 0 -3.535537 2.282933 2.315555 43 1 0 3.087328 -1.361053 3.197083 44 1 0 -2.680009 4.529057 -1.089408 45 1 0 5.080888 -0.791445 2.324018 46 1 0 3.135436 -0.244048 -1.469700 47 1 0 7.219368 -0.110079 1.337860 48 1 0 5.294594 0.443746 -2.474776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611008 4.273456 6.297563 0.000000 5 N 5.075912 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130653 4.811923 7 N 5.930661 4.755767 6.548539 2.772488 1.351442 8 N 7.156472 5.002135 6.401262 4.786121 2.189802 9 N 9.352683 12.862703 15.805476 9.564825 11.111330 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672588 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081850 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023758 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260471 9.980078 4.400983 5.660118 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140504 5.872913 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641547 11.141223 5.201012 6.619008 25 C 7.072794 5.396003 6.623945 4.017266 2.090255 26 C 4.702403 8.717179 12.437697 6.551350 7.703732 27 C 4.977178 8.087682 11.095683 4.948854 6.754360 28 C 6.077503 9.996684 13.545182 7.479537 8.732924 29 C 6.294682 9.450818 12.318408 6.117858 7.904479 30 C 6.767070 10.331956 13.496384 7.297642 8.827515 31 C 8.191640 11.723468 14.757413 8.524320 10.067797 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270987 3.895893 7.443248 2.596929 2.072904 34 H 3.416328 2.313920 6.347230 3.356059 2.059650 35 H 4.384978 4.944197 6.934366 2.537869 5.198580 36 H 4.784387 3.888625 5.443979 3.110522 5.176052 37 H 3.821413 4.585681 7.064962 3.851811 5.940625 38 H 5.208251 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453890 42 H 5.866803 3.475228 6.139361 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186078 6.699458 44 H 8.005955 6.396878 7.120181 4.610761 3.131548 45 H 4.433124 8.677431 12.667086 7.032771 7.909918 46 H 4.909746 7.483979 10.182902 4.049958 6.147720 47 H 6.775522 10.845027 14.532564 8.508627 9.613455 48 H 7.118558 9.938803 12.446159 6.288803 8.243842 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717766 12.704494 0.000000 10 C 3.235824 2.974532 4.501509 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588011 2.428959 3.609080 10.453636 1.547259 13 C 4.676165 3.424826 4.416698 11.841532 1.535095 14 C 3.026056 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317760 4.702992 12.939796 2.577683 17 C 5.504730 3.703606 4.731827 12.237001 2.548759 18 C 1.377612 5.989428 7.754264 6.865815 4.444629 19 C 6.855702 5.240296 5.255675 14.236512 3.867899 20 C 6.839810 4.733160 5.278846 13.590113 3.844845 21 C 6.058152 2.198942 1.324473 12.296512 3.606687 22 C 2.315172 6.471041 7.940649 7.774611 4.816445 23 C 7.399810 5.388300 5.502414 14.509310 4.332995 24 C 2.454827 6.710400 8.605264 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752730 4.127464 26 C 3.746105 7.844099 9.620880 4.833157 6.830045 27 C 2.830774 6.578324 8.656243 4.833733 5.641968 28 C 4.880665 8.714301 10.557619 3.511189 7.934391 29 C 4.216428 7.589513 9.682817 3.511438 6.933402 30 C 5.073957 8.604857 10.590798 2.591975 7.984594 31 C 6.468516 9.740804 11.732058 1.163403 9.303495 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968739 2.734495 4.159890 9.481132 2.160950 34 H 4.073039 3.303544 3.919835 11.137673 2.194402 35 H 2.799424 5.293304 7.178514 9.319611 2.833969 36 H 4.064470 5.510481 6.986908 11.066655 2.768336 37 H 3.257082 6.387255 7.988586 10.134648 3.502392 38 H 3.793043 1.917694 4.052204 9.744839 1.934180 39 H 5.279635 3.545859 4.959920 11.538310 2.710563 40 H 7.586500 6.078245 5.814403 15.074207 4.730544 41 H 7.581766 5.306427 5.862090 14.000442 4.714285 42 H 6.411706 3.228129 2.153186 12.902560 4.016871 43 H 3.359291 7.332821 8.684255 7.746476 5.836373 44 H 7.099475 2.103222 2.150451 11.912649 4.961054 45 H 4.111196 8.214955 9.827229 5.633538 7.107916 46 H 2.449448 5.890326 8.050119 5.652385 4.881784 47 H 5.847229 9.636935 11.397923 3.494361 8.904530 48 H 4.844671 7.767361 9.924316 3.495017 7.272361 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749090 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583407 7.054604 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688991 8.337942 6.626009 4.732209 27 C 5.223898 5.877201 7.086946 5.359088 4.123815 28 C 7.366373 7.826523 9.445901 7.698092 5.979929 29 C 6.586788 7.142422 8.357150 6.633819 5.509512 30 C 7.548998 8.030354 9.460034 7.706641 6.310262 31 C 8.923411 9.354767 10.760563 9.011839 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835303 8.594919 6.947814 4.863973 46 H 4.570996 5.313914 6.256715 4.578270 3.716737 47 H 8.305869 8.710979 10.422554 8.681293 6.876334 48 H 7.049163 7.596755 8.616392 6.950433 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827798 4.543888 4.997724 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276090 9.178013 25 C 4.912314 4.342184 7.250774 5.585274 5.076636 26 C 9.127106 9.158257 2.511240 10.494063 10.524942 27 C 8.141658 7.607455 2.482774 9.440378 8.975650 28 C 10.326687 10.156568 3.780616 11.685560 11.535628 29 C 9.463137 8.776827 3.762802 10.745058 10.134846 30 C 10.483382 9.991465 4.273868 11.805613 11.364485 31 C 11.830076 11.210604 5.702421 13.137782 12.573777 32 H 2.737820 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632064 5.471891 5.749143 34 H 2.893270 4.122076 4.798581 4.169403 5.116594 35 H 4.550983 3.846257 4.098336 5.569159 4.994357 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102699 4.405635 5.371484 43 H 7.581469 8.341007 2.220580 8.923393 9.593665 44 H 5.798614 4.892380 7.953322 6.368242 5.533439 45 H 9.240196 9.540829 2.745885 10.611495 10.883334 46 H 7.392143 6.661576 2.670899 8.643592 8.015172 47 H 11.250883 11.180216 4.655769 12.619481 12.558920 48 H 9.811393 8.868672 4.630109 11.037427 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823629 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632883 7.947041 0.000000 26 C 8.830077 3.025596 11.106151 1.403782 9.024597 27 C 8.033585 3.778126 9.784116 1.403217 7.808605 28 C 9.876275 4.409581 12.213754 2.425957 9.857685 29 C 9.168197 4.960033 11.019565 2.426841 8.752817 30 C 10.034861 5.219181 12.180253 2.803777 9.738282 31 C 11.263780 6.624105 13.452011 4.232348 10.818168 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664017 3.871289 34 H 2.646796 4.614959 5.108078 6.065511 4.137734 35 H 6.410641 4.871331 5.727623 4.901477 6.527761 36 H 6.153626 5.781524 4.316184 6.398550 6.582317 37 H 7.009714 4.634092 5.932931 5.355598 7.593208 38 H 3.677139 5.671146 5.124484 5.635219 3.138936 39 H 4.687767 7.285968 3.372922 7.434891 4.276761 40 H 5.058224 8.515227 2.162735 9.990026 6.336396 41 H 5.779349 9.439992 2.145526 9.850678 5.539499 42 H 1.081145 6.945168 5.175807 8.213263 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471453 44 H 3.136752 8.480560 6.223361 8.508593 1.081491 45 H 8.948273 2.727844 11.342770 2.165836 9.368828 46 H 7.467826 4.044525 8.888557 2.147345 7.142446 47 H 10.706121 5.068220 13.198764 3.408811 10.746304 48 H 9.523162 5.902198 11.179717 3.409988 8.888047 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708895 5.020611 6.821943 6.255259 7.063179 34 H 7.066271 6.558288 8.293720 7.864137 8.652203 35 H 6.255153 4.669622 7.192835 5.859456 7.028249 36 H 7.706675 6.350814 8.763926 7.593287 8.719442 37 H 6.541380 5.516112 7.632997 6.770986 7.737939 38 H 6.935031 5.329316 7.797756 6.404629 7.571087 39 H 8.812801 7.054094 9.703375 8.131135 9.404826 40 H 11.149470 10.262007 12.389701 11.594132 12.599192 41 H 11.223876 9.516802 12.161594 10.598436 11.881929 42 H 9.152437 8.580879 10.278423 9.771199 10.565865 43 H 2.917168 4.325206 4.254203 5.325419 5.300665 44 H 9.583570 8.222397 10.304541 9.046140 10.061691 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382983 3.251867 0.000000 34 H 10.015397 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266357 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045564 2.473855 4.854832 4.877627 1.774130 38 H 8.740983 4.034335 2.601023 3.460932 3.492714 39 H 10.555322 4.319345 4.530198 4.581150 3.546233 40 H 13.958042 4.494155 6.149627 4.650794 6.438175 41 H 13.028375 5.806306 6.602088 6.116052 5.556432 42 H 11.840603 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397808 5.926899 44 H 11.045034 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867826 7.052007 6.736327 46 H 4.596554 5.573830 4.583463 6.086226 3.783253 47 H 2.676188 8.956407 7.685632 9.113503 8.221658 48 H 2.676179 8.048935 6.776296 8.410585 6.060062 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357777 4.701719 43 H 6.815416 5.592396 6.667605 8.347273 9.354873 44 H 7.266355 8.338939 3.662966 4.661074 7.154617 45 H 8.031793 6.782193 7.433322 9.307394 11.178180 46 H 5.501013 4.869544 4.466260 6.052956 9.516967 47 H 9.758067 8.562483 8.810642 10.753758 13.285685 48 H 7.826457 7.161948 6.521075 8.117820 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807099 4.167826 9.291371 0.000000 45 H 11.654808 9.148478 2.249661 10.009533 0.000000 46 H 8.508391 8.075622 4.798841 7.533031 4.298456 47 H 13.207272 11.061211 4.700574 11.198700 2.451503 48 H 10.550663 10.212791 6.348173 9.066604 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009874471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000479 -0.000003093 -0.000002127 2 9 0.000000298 -0.000002325 -0.000000765 3 9 -0.000000139 0.000001419 -0.000000210 4 8 -0.000000206 0.000001466 0.000000617 5 7 0.000000116 -0.000001073 0.000002879 6 7 0.000000123 -0.000000193 -0.000001431 7 7 -0.000000247 0.000000533 0.000003652 8 7 -0.000000060 -0.000001131 0.000005233 9 7 -0.000000205 0.000002454 -0.000000061 10 6 0.000000008 0.000000079 0.000000050 11 6 0.000000146 -0.000000403 -0.000001686 12 6 0.000000158 -0.000001438 0.000001329 13 6 -0.000000011 0.000000437 0.000000010 14 6 -0.000000023 0.000001101 -0.000002852 15 6 0.000000049 -0.000001137 -0.000001581 16 6 0.000000092 -0.000000793 -0.000000351 17 6 -0.000000300 0.000001995 0.000000278 18 6 0.000000335 -0.000001191 -0.000001382 19 6 0.000000066 -0.000000485 -0.000000502 20 6 -0.000000282 0.000002345 0.000000293 21 6 -0.000000106 -0.000001760 0.000003931 22 6 0.000000389 -0.000002812 -0.000001919 23 6 -0.000000136 0.000001100 -0.000000184 24 6 0.000000136 -0.000000443 -0.000001121 25 6 -0.000000119 0.000000140 0.000005154 26 6 0.000000121 -0.000001356 -0.000001335 27 6 -0.000000136 0.000001201 -0.000000658 28 6 0.000000084 -0.000000623 -0.000000991 29 6 -0.000000190 0.000001982 -0.000000470 30 6 0.000000010 0.000001076 -0.000000596 31 6 -0.000000402 0.000001754 -0.000000181 32 1 0.000000238 -0.000001344 -0.000002127 33 1 0.000000141 -0.000001488 0.000001434 34 1 0.000000251 -0.000002517 0.000000905 35 1 -0.000000154 0.000002073 -0.000002448 36 1 -0.000000083 0.000001578 -0.000002911 37 1 0.000000069 0.000000725 -0.000004098 38 1 -0.000000266 0.000001555 0.000001825 39 1 -0.000000372 0.000002951 0.000000656 40 1 0.000000205 -0.000001456 -0.000000822 41 1 -0.000000444 0.000003568 0.000000548 42 1 0.000000236 -0.000003064 0.000003454 43 1 0.000000527 -0.000003810 -0.000002028 44 1 -0.000000376 0.000001183 0.000006096 45 1 0.000000375 -0.000002639 -0.000001630 46 1 -0.000000210 0.000001933 -0.000000667 47 1 0.000000203 -0.000001332 -0.000001094 48 1 -0.000000389 0.000003259 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000028 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 62 DE= -1.14D-11 DEPred=-1.04D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00047 0.00246 0.00313 0.00352 0.00481 Eigenvalues --- 0.00524 0.00985 0.01169 0.01381 0.01497 Eigenvalues --- 0.01788 0.01824 0.01936 0.02042 0.02064 Eigenvalues --- 0.02128 0.02139 0.02154 0.02165 0.02174 Eigenvalues --- 0.02182 0.02186 0.02201 0.02221 0.02229 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02438 Eigenvalues --- 0.02504 0.02545 0.02788 0.02972 0.03859 Eigenvalues --- 0.04768 0.04916 0.05178 0.05568 0.05597 Eigenvalues --- 0.05687 0.05810 0.05863 0.06271 0.06558 Eigenvalues --- 0.06992 0.08020 0.08867 0.09332 0.12347 Eigenvalues --- 0.13755 0.14661 0.15288 0.15953 0.15988 Eigenvalues --- 0.16001 0.16004 0.16009 0.16015 0.16030 Eigenvalues --- 0.16058 0.16105 0.16402 0.16826 0.17334 Eigenvalues --- 0.17883 0.18631 0.19880 0.20871 0.22083 Eigenvalues --- 0.22584 0.22718 0.23070 0.23631 0.24018 Eigenvalues --- 0.24207 0.24245 0.24664 0.24947 0.25039 Eigenvalues --- 0.25065 0.25739 0.25874 0.26451 0.27045 Eigenvalues --- 0.27696 0.28444 0.29403 0.30600 0.31698 Eigenvalues --- 0.32432 0.33272 0.33744 0.34444 0.34486 Eigenvalues --- 0.34532 0.34591 0.34832 0.34851 0.35184 Eigenvalues --- 0.35403 0.35450 0.35456 0.35491 0.35507 Eigenvalues --- 0.35547 0.35624 0.35937 0.36061 0.36348 Eigenvalues --- 0.38218 0.41025 0.41316 0.42246 0.42534 Eigenvalues --- 0.42996 0.43724 0.44348 0.45557 0.46103 Eigenvalues --- 0.46452 0.46908 0.47248 0.47587 0.47686 Eigenvalues --- 0.47904 0.48559 0.49864 0.50793 0.52010 Eigenvalues --- 0.52991 0.54752 0.56097 0.56873 0.61168 Eigenvalues --- 0.64407 0.67212 1.27276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.06673527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.67453205D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.698130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714487 2.562697 2 9 0 -3.569191 -1.142785 1.731896 3 9 0 -7.010336 -1.112187 -1.438226 4 8 0 -0.873559 0.290295 -1.258469 5 7 0 -2.130732 2.040708 0.730773 6 7 0 1.550280 -1.017717 0.229853 7 7 0 -1.823392 2.743154 -0.382109 8 7 0 -3.484815 3.761544 0.751189 9 7 0 8.660981 0.929612 -1.670694 10 6 0 -1.561305 -0.209805 -0.138796 11 6 0 -0.886710 -1.562255 0.256168 12 6 0 -1.438157 0.801591 1.025645 13 6 0 -3.038210 -0.457598 -0.476239 14 6 0 -0.805302 -2.513678 -0.940749 15 6 0 0.478426 -1.383324 0.866202 16 6 0 -3.968980 -0.907501 0.461845 17 6 0 -3.519359 -0.242465 -1.770091 18 6 0 2.652171 -0.968546 1.055222 19 6 0 -5.304168 -1.134898 0.170757 20 6 0 -4.850996 -0.456593 -2.113601 21 6 0 -3.122174 2.659628 1.390328 22 6 0 2.404218 -1.316015 2.361010 23 6 0 -5.722412 -0.899785 -1.130745 24 6 0 3.948882 -0.565541 0.491429 25 6 0 -2.665723 3.762730 -0.326389 26 6 0 5.113802 -0.522418 1.273545 27 6 0 4.033886 -0.212376 -0.863955 28 6 0 6.325760 -0.139167 0.723654 29 6 0 5.240897 0.172504 -1.425743 30 6 0 6.396831 0.211548 -0.633223 31 6 0 7.644708 0.607297 -1.205065 32 1 0 -1.527024 -2.012004 1.020944 33 1 0 -0.380168 1.026619 1.182522 34 1 0 -1.859338 0.401267 1.947629 35 1 0 -0.152180 -2.100487 -1.710760 36 1 0 -1.796832 -2.677944 -1.370258 37 1 0 -0.403907 -3.479692 -0.623580 38 1 0 -1.072267 1.245556 -1.315153 39 1 0 -2.815619 0.095750 -2.522172 40 1 0 -5.989073 -1.482714 0.934808 41 1 0 -5.210868 -0.286095 -3.121973 42 1 0 -3.535569 2.282909 2.315565 43 1 0 3.087329 -1.361024 3.197084 44 1 0 -2.680029 4.529069 -1.089372 45 1 0 5.080878 -0.791373 2.324031 46 1 0 3.135456 -0.244115 -1.469722 47 1 0 7.219363 -0.110031 1.337867 48 1 0 5.294619 0.443654 -2.474803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.610997 4.273457 6.297563 0.000000 5 N 5.075897 3.634011 6.201277 2.932833 0.000000 6 N 2.562361 5.336737 8.722131 3.130655 4.811938 7 N 5.930644 4.755770 6.548544 2.772490 1.351442 8 N 7.156457 5.002134 6.401257 4.786120 2.189802 9 N 9.352683 12.862720 15.805479 9.564838 11.111375 10 C 3.861505 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672573 2.969965 6.386109 2.407773 1.449835 13 C 5.017653 2.372190 4.139045 2.420111 2.919234 14 C 3.916183 4.081845 6.380760 2.822742 5.029233 15 C 1.749954 4.146142 7.839991 3.023755 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259408 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260479 9.980078 4.400980 5.660128 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661203 21 C 5.959254 3.843805 6.111065 4.205488 1.342025 22 C 1.711993 6.008944 10.154288 5.140495 5.872907 23 C 7.497790 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641557 11.141223 5.201014 6.619028 25 C 7.072777 5.396005 6.623946 4.017266 2.090255 26 C 4.702402 8.717185 12.437695 6.551343 7.703733 27 C 4.977179 8.087699 11.095687 4.948872 6.754411 28 C 6.077502 9.996692 13.545182 7.479535 8.732936 29 C 6.294682 9.450837 12.318412 6.117878 7.904534 30 C 6.767069 10.331970 13.496386 7.297651 8.827551 31 C 8.191640 11.723483 14.757415 8.524331 10.067839 32 H 2.767167 2.330545 6.076504 3.305045 4.107693 33 H 3.270968 3.895894 7.443248 2.596929 2.072904 34 H 3.416317 2.313922 6.347230 3.356059 2.059650 35 H 4.384984 4.944193 6.934357 2.537872 5.198581 36 H 4.784393 3.888616 5.443972 3.110527 5.176051 37 H 3.821426 4.585676 7.064958 3.851813 5.940625 38 H 5.208236 4.606877 6.390208 0.977354 2.436889 39 H 6.469716 4.494322 4.497744 2.325164 3.851439 40 H 6.938237 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755746 5.453889 42 H 5.866792 3.475223 6.139351 4.881651 2.131617 43 H 2.446110 6.819359 11.113544 6.186068 6.699450 44 H 8.005936 6.396881 7.120185 4.610762 3.131548 45 H 4.433122 8.677431 12.667081 7.032754 7.909897 46 H 4.909748 7.484000 10.182909 4.049991 6.147791 47 H 6.775521 10.845033 14.532562 8.508620 9.613456 48 H 7.118558 9.938825 12.446166 6.288832 8.243916 6 7 8 9 10 6 N 0.000000 7 N 5.089235 0.000000 8 N 6.961703 2.254287 0.000000 9 N 7.613556 10.717811 12.704555 0.000000 10 C 3.235829 2.974534 4.501508 10.399044 0.000000 11 C 2.497226 4.452113 5.944579 10.053885 1.562112 12 C 3.588026 2.428959 3.609080 10.453671 1.547259 13 C 4.676168 3.424829 4.416695 11.841543 1.535095 14 C 3.026050 5.383573 7.029996 10.099485 2.553919 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525234 4.317764 4.702990 12.939808 2.577683 17 C 5.504729 3.703609 4.731822 12.237007 2.548759 18 C 1.377612 5.989432 7.754275 6.865815 4.444631 19 C 6.855705 5.240300 5.255672 14.236521 3.867899 20 C 6.839809 4.733163 5.278840 13.590117 3.844845 21 C 6.058168 2.198942 1.324472 12.296567 3.606685 22 C 2.315172 6.471031 7.940645 7.774610 4.816441 23 C 7.399810 5.388304 5.502409 14.509315 4.332995 24 C 2.454827 6.710416 8.605288 5.395751 5.557508 25 C 6.398185 1.323693 1.353545 11.752785 4.127465 26 C 3.746105 7.844094 9.620884 4.833157 6.830043 27 C 2.830775 6.578376 8.656303 4.833733 5.641987 28 C 4.880665 8.714308 10.557636 3.511189 7.934393 29 C 4.216429 7.589571 9.682886 3.511437 6.933422 30 C 5.073958 8.604892 10.590845 2.591975 7.984606 31 C 6.468517 9.740845 11.732113 1.163404 9.303508 32 H 3.329300 4.966680 6.102423 10.940451 2.143384 33 H 2.968757 2.734494 4.159891 9.481172 2.160951 34 H 4.073054 3.303544 3.919835 11.137707 2.194402 35 H 2.799418 5.293308 7.178513 9.319598 2.833969 36 H 4.064465 5.510485 6.986904 11.066643 2.768336 37 H 3.257072 6.387257 7.988585 10.134624 3.502392 38 H 3.793047 1.917696 4.052203 9.744863 1.934180 39 H 5.279633 3.545860 4.959915 11.538314 2.710562 40 H 7.586503 6.078250 5.814401 15.074218 4.730544 41 H 7.581764 5.306430 5.862083 14.000442 4.714285 42 H 6.411723 3.228129 2.153186 12.902616 4.016867 43 H 3.359291 7.332808 8.684249 7.746475 5.836368 44 H 7.099486 2.103222 2.150451 11.912705 4.961055 45 H 4.111196 8.214926 9.827206 5.633538 7.107906 46 H 2.449449 5.890403 8.050201 5.652385 4.881814 47 H 5.847229 9.636929 11.397926 3.494361 8.904528 48 H 4.844672 7.767441 9.924408 3.495017 7.272388 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815224 4.491029 17 C 3.574691 3.638351 1.397083 3.634876 4.922793 18 C 3.676229 4.457022 5.914971 4.280824 2.221022 19 C 4.438903 4.407591 2.451919 4.834901 5.829559 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634312 6.129022 5.439163 22 C 3.914231 4.585990 6.197329 4.757839 2.438782 23 C 5.074091 5.089159 2.798008 5.178679 6.532381 24 C 4.942848 5.583425 7.054608 5.333727 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174340 6.688993 8.337940 6.626010 4.732209 27 C 5.223899 5.877242 7.086959 5.359070 4.123815 28 C 7.366373 7.826534 9.445902 7.698090 5.979929 29 C 6.586788 7.142466 8.357164 6.633801 5.509513 30 C 7.548998 8.030382 9.460042 7.706631 6.310262 31 C 8.923411 9.354799 10.760573 9.011827 7.720642 32 H 1.094147 2.815002 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133591 35 H 2.167495 4.190908 3.542922 1.090969 2.748221 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787254 3.751529 39 H 3.766808 3.870739 2.131099 3.653955 4.951714 40 H 5.147911 5.092851 3.427756 5.608215 6.468627 41 H 5.633717 5.711318 3.427793 5.397118 7.034026 42 H 5.103219 2.873557 3.943591 6.408212 5.626195 43 H 4.947976 5.465535 7.199424 5.796796 3.498554 44 H 6.490816 4.462021 5.036970 7.289511 6.982585 45 H 6.362580 6.835288 8.594911 6.947823 4.863973 46 H 4.570997 5.313972 6.256735 4.578242 3.716738 47 H 8.305869 8.710982 10.422552 8.681294 6.876334 48 H 7.049164 7.596811 8.616412 6.950409 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647968 6.826227 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782006 4.309078 6.827811 4.543883 4.997717 22 C 6.662685 7.301184 1.373790 8.015562 8.567315 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925299 7.809833 1.470284 9.276095 9.178013 25 C 4.912316 4.342184 7.250781 5.585275 5.076636 26 C 9.127107 9.158252 2.511239 10.494064 10.524937 27 C 8.141671 7.607463 2.482774 9.440388 8.975655 28 C 10.326691 10.156565 3.780616 11.685564 11.535625 29 C 9.463151 8.776837 3.762802 10.745068 10.134851 30 C 10.483391 9.991468 4.273868 11.805621 11.364487 31 C 11.830087 11.210609 5.702420 13.137790 12.573780 32 H 2.737822 3.858827 4.307628 3.969754 4.826330 33 H 4.140020 4.492552 3.632075 5.471892 5.749143 34 H 2.893271 4.122075 4.798593 4.169404 5.116593 35 H 4.550977 3.846253 4.098333 5.569152 4.994351 36 H 3.348030 3.009738 5.347769 4.130027 3.849010 37 H 4.528141 4.636828 4.296958 5.490136 5.579954 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657365 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715217 4.803162 7.102714 4.405626 5.371474 43 H 7.581472 8.341003 2.220580 8.923397 9.593663 44 H 5.798617 4.892381 7.953327 6.368245 5.533441 45 H 9.240192 9.540819 2.745885 10.611493 10.883326 46 H 7.392161 6.661591 2.670900 8.643606 8.015182 47 H 11.250885 11.180211 4.655768 12.619482 12.558914 48 H 9.811412 8.868686 4.630110 11.037441 10.191880 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078038 8.854813 0.000000 24 C 7.823654 2.538608 9.812090 0.000000 25 C 2.091004 7.662902 5.632884 7.947060 0.000000 26 C 8.830083 3.025595 11.106149 1.403782 9.024594 27 C 8.033641 3.778126 9.784122 1.403217 7.808662 28 C 9.876293 4.409580 12.213754 2.425957 9.857695 29 C 9.168260 4.960033 11.019572 2.426841 8.752882 30 C 10.034905 5.219180 12.180256 2.803777 9.738323 31 C 11.263830 6.624104 13.452016 4.232348 10.818218 32 H 4.950262 4.211276 4.844386 5.688426 6.038170 33 H 3.198202 3.824863 6.132031 4.664039 3.871289 34 H 2.646796 4.614960 5.108078 6.065530 4.137734 35 H 6.410640 4.871333 5.727616 4.901470 6.527763 36 H 6.153620 5.781526 4.316178 6.398544 6.582319 37 H 7.009711 4.634096 5.932927 5.355586 7.593209 38 H 3.677138 5.671135 5.124485 5.635225 3.138936 39 H 4.687761 7.285962 3.372922 7.434889 4.276760 40 H 5.058221 8.515232 2.162735 9.990032 6.336399 41 H 5.779342 9.439989 2.145526 9.850675 5.539498 42 H 1.081145 6.945170 5.175797 8.213291 3.150622 43 H 7.614981 1.080595 9.826209 2.948836 8.471442 44 H 3.136752 8.480549 6.223364 8.508610 1.081491 45 H 8.948255 2.727842 11.342764 2.165836 9.368800 46 H 7.467901 4.044526 8.888567 2.147345 7.142528 47 H 10.706127 5.068219 13.198762 3.408811 10.746300 48 H 9.523244 5.902198 11.179727 3.409988 8.888138 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141272 8.078497 7.520845 8.394518 33 H 5.708898 5.020662 6.821956 6.255312 7.063214 34 H 7.066277 6.558327 8.293733 7.864178 8.652232 35 H 6.255154 4.669602 7.192833 5.859436 7.028239 36 H 7.706676 6.350798 8.763924 7.593270 8.719433 37 H 6.541382 5.516081 7.632992 6.770954 7.737919 38 H 6.935023 5.329347 7.797756 6.404663 7.571105 39 H 8.812793 7.054101 9.703369 8.131143 9.404827 40 H 11.149473 10.262018 12.389706 11.594143 12.599201 41 H 11.223870 9.516804 12.161588 10.598439 11.881928 42 H 9.152447 8.580934 10.278445 9.771261 10.565910 43 H 2.917166 4.325205 4.254201 5.325419 5.300664 44 H 9.583564 8.222454 10.304548 9.046207 10.061732 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383021 3.251863 0.000000 34 H 10.015429 2.606349 1.778875 0.000000 35 H 8.269177 3.059450 4.266362 4.749418 0.000000 36 H 9.998139 2.496823 4.716716 4.527010 1.776029 37 H 9.045541 2.473856 4.854834 4.877626 1.774130 38 H 8.741004 4.034335 2.601022 3.460932 3.492716 39 H 10.555325 4.319349 4.530198 4.581149 3.546231 40 H 13.958051 4.494157 6.149628 4.650796 6.438167 41 H 13.028374 5.806310 6.602087 6.116051 5.556426 42 H 11.840655 4.914933 3.580308 2.546704 6.846369 43 H 6.634976 5.143113 4.667208 5.397807 5.926901 44 H 11.045084 6.969109 4.766342 5.189957 7.122299 45 H 4.580832 6.844877 5.867807 7.051997 6.736336 46 H 4.596553 5.573829 4.583533 6.086277 3.783221 47 H 2.676188 8.956408 7.685635 9.113510 8.221660 48 H 2.676179 8.048933 6.776362 8.410636 6.060036 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822132 0.000000 39 H 3.171468 4.712196 2.412099 0.000000 40 H 4.931206 6.132746 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420168 7.187034 4.508444 5.357768 4.701711 43 H 6.815418 5.592402 6.667592 8.347267 9.354880 44 H 7.266359 8.338942 3.662967 4.661074 7.154621 45 H 8.031801 6.782208 7.433299 9.307380 11.178180 46 H 5.500989 4.869498 4.466312 6.052970 9.516981 47 H 9.758069 8.562485 8.810634 10.753749 13.285688 48 H 7.826434 7.161905 6.521125 8.117835 11.943954 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485515 7.610394 0.000000 44 H 5.807100 4.167826 9.291357 0.000000 45 H 11.654798 9.148466 2.249658 10.009500 0.000000 46 H 8.508397 8.075693 4.798842 7.533115 4.298456 47 H 13.207265 11.061222 4.700572 11.198692 2.451503 48 H 10.550669 10.212869 6.348173 9.066699 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3004651491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2831 2650. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000003113 -0.000002078 2 9 0.000000316 -0.000002306 -0.000000748 3 9 -0.000000228 0.000001413 -0.000000233 4 8 -0.000000211 0.000001568 0.000000601 5 7 -0.000000068 -0.000000887 0.000003032 6 7 0.000000078 -0.000000264 -0.000001288 7 7 -0.000000222 0.000000101 0.000003918 8 7 -0.000000059 -0.000001069 0.000005268 9 7 -0.000000430 0.000002395 0.000000050 10 6 -0.000000048 0.000000009 0.000000183 11 6 0.000000035 -0.000000322 -0.000001732 12 6 0.000000042 -0.000001211 0.000001263 13 6 -0.000000116 0.000000397 -0.000000054 14 6 -0.000000041 0.000001077 -0.000002858 15 6 0.000000399 -0.000001048 -0.000001696 16 6 0.000000159 -0.000000776 -0.000000471 17 6 -0.000000177 0.000001991 0.000000433 18 6 -0.000000045 -0.000001160 -0.000001520 19 6 0.000000028 -0.000000468 -0.000000552 20 6 -0.000000340 0.000002333 0.000000254 21 6 0.000000324 -0.000002137 0.000003719 22 6 0.000000449 -0.000002899 -0.000001804 23 6 -0.000000032 0.000001101 -0.000000066 24 6 0.000000032 -0.000000463 -0.000001222 25 6 -0.000000259 0.000000385 0.000005056 26 6 0.000000365 -0.000001330 -0.000001247 27 6 -0.000000097 0.000001258 -0.000000852 28 6 0.000000114 -0.000000608 -0.000001074 29 6 -0.000000198 0.000001958 -0.000000356 30 6 -0.000000177 0.000001036 -0.000000537 31 6 -0.000000026 0.000001870 -0.000000365 32 1 0.000000258 -0.000001393 -0.000002108 33 1 0.000000103 -0.000001498 0.000001428 34 1 0.000000278 -0.000002500 0.000000870 35 1 -0.000000160 0.000002073 -0.000002429 36 1 -0.000000085 0.000001569 -0.000002918 37 1 0.000000077 0.000000712 -0.000004112 38 1 -0.000000197 0.000001541 0.000001750 39 1 -0.000000388 0.000002932 0.000000644 40 1 0.000000223 -0.000001448 -0.000000814 41 1 -0.000000449 0.000003572 0.000000518 42 1 0.000000215 -0.000002998 0.000003459 43 1 0.000000550 -0.000003813 -0.000001997 44 1 -0.000000390 0.000001222 0.000006050 45 1 0.000000377 -0.000002674 -0.000001549 46 1 -0.000000202 0.000001937 -0.000000627 47 1 0.000000191 -0.000001341 -0.000001074 48 1 -0.000000397 0.000003275 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000044 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 63 DE= -3.64D-12 DEPred=-2.70D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00057 0.00211 0.00316 0.00345 0.00487 Eigenvalues --- 0.00537 0.00982 0.01163 0.01384 0.01497 Eigenvalues --- 0.01787 0.01833 0.01936 0.02042 0.02064 Eigenvalues --- 0.02128 0.02141 0.02154 0.02164 0.02174 Eigenvalues --- 0.02183 0.02187 0.02202 0.02220 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02436 Eigenvalues --- 0.02504 0.02542 0.02881 0.02973 0.03854 Eigenvalues --- 0.04774 0.04916 0.05153 0.05565 0.05598 Eigenvalues --- 0.05688 0.05804 0.05880 0.06267 0.06559 Eigenvalues --- 0.06994 0.07999 0.08873 0.09338 0.12354 Eigenvalues --- 0.13784 0.14726 0.15263 0.15957 0.15994 Eigenvalues --- 0.16003 0.16004 0.16010 0.16016 0.16032 Eigenvalues --- 0.16059 0.16105 0.16441 0.16816 0.17320 Eigenvalues --- 0.17890 0.18618 0.19881 0.20869 0.22093 Eigenvalues --- 0.22586 0.22743 0.23047 0.23640 0.24081 Eigenvalues --- 0.24193 0.24238 0.24681 0.24943 0.25036 Eigenvalues --- 0.25074 0.25730 0.25865 0.26443 0.27008 Eigenvalues --- 0.27679 0.28424 0.29403 0.30606 0.31661 Eigenvalues --- 0.32431 0.33292 0.33848 0.34446 0.34491 Eigenvalues --- 0.34534 0.34594 0.34743 0.34855 0.35192 Eigenvalues --- 0.35403 0.35452 0.35472 0.35491 0.35509 Eigenvalues --- 0.35551 0.35634 0.35923 0.36068 0.36386 Eigenvalues --- 0.38242 0.41000 0.41345 0.42229 0.42564 Eigenvalues --- 0.42982 0.43751 0.44338 0.45680 0.46397 Eigenvalues --- 0.46467 0.46931 0.47306 0.47590 0.47843 Eigenvalues --- 0.47984 0.48580 0.49900 0.50661 0.52003 Eigenvalues --- 0.53056 0.54730 0.56088 0.56870 0.60981 Eigenvalues --- 0.64433 0.67336 1.27277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.27407251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20823 0.79177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 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D43 1.12360 0.00000 -0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 -0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 -0.00000 0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 -0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 0.00000 -0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 -0.00000 0.00000 0.04731 D50 1.12370 0.00000 0.00000 -0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 -0.00000 0.00000 -2.01290 D52 -0.98915 -0.00000 0.00000 -0.00000 0.00000 -0.98915 D53 2.15744 -0.00000 0.00000 -0.00000 0.00000 2.15744 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07246 -0.00000 -0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 -0.00000 -0.00000 -0.00000 -0.00000 3.10748 D59 1.01961 -0.00000 -0.00000 -0.00000 -0.00000 1.01961 D60 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92768 0.00000 0.00001 -0.00001 0.00001 1.92769 D64 -1.24524 0.00000 0.00001 -0.00001 0.00001 -1.24524 D65 -2.17226 0.00000 0.00001 -0.00001 0.00001 -2.17225 D66 0.93801 0.00000 0.00001 -0.00001 0.00001 0.93801 D67 -0.11004 0.00000 0.00001 -0.00001 0.00001 -0.11003 D68 3.00022 0.00000 0.00001 -0.00001 0.00001 3.00023 D69 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11822 0.00000 0.00002 0.00001 0.00002 -3.11819 D90 0.02372 0.00000 0.00002 0.00000 0.00002 0.02375 D91 0.02246 0.00000 0.00002 0.00000 0.00003 0.02249 D92 -3.11879 0.00000 0.00002 0.00000 0.00003 -3.11876 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D103 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13966 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.550707D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714494 2.562700 2 9 0 -3.569190 -1.142776 1.731901 3 9 0 -7.010338 -1.112186 -1.438218 4 8 0 -0.873559 0.290286 -1.258473 5 7 0 -2.130726 2.040709 0.730763 6 7 0 1.550279 -1.017719 0.229857 7 7 0 -1.823387 2.743149 -0.382123 8 7 0 -3.484805 3.761548 0.751172 9 7 0 8.660973 0.929633 -1.670689 10 6 0 -1.561304 -0.209808 -0.138797 11 6 0 -0.886712 -1.562258 0.256172 12 6 0 -1.438153 0.801592 1.025640 13 6 0 -3.038210 -0.457600 -0.476238 14 6 0 -0.805305 -2.513685 -0.940742 15 6 0 0.478426 -1.383327 0.866205 16 6 0 -3.968980 -0.907497 0.461849 17 6 0 -3.519360 -0.242472 -1.770091 18 6 0 2.652171 -0.968550 1.055224 19 6 0 -5.304169 -1.134893 0.170763 20 6 0 -4.850998 -0.456599 -2.113598 21 6 0 -3.122165 2.659634 1.390317 22 6 0 2.404219 -1.316023 2.361012 23 6 0 -5.722413 -0.899785 -1.130740 24 6 0 3.948881 -0.565542 0.491432 25 6 0 -2.665715 3.762727 -0.326406 26 6 0 5.113807 -0.522449 1.273539 27 6 0 4.033876 -0.212343 -0.863944 28 6 0 6.325763 -0.139192 0.723648 29 6 0 5.240885 0.172543 -1.425731 30 6 0 6.396826 0.211558 -0.633220 31 6 0 7.644702 0.607314 -1.205061 32 1 0 -1.527026 -2.012004 1.020949 33 1 0 -0.380164 1.026619 1.182514 34 1 0 -1.859334 0.401273 1.947625 35 1 0 -0.152183 -2.100497 -1.710755 36 1 0 -1.796835 -2.677952 -1.370251 37 1 0 -0.403911 -3.479699 -0.623570 38 1 0 -1.072264 1.245548 -1.315161 39 1 0 -2.815620 0.095739 -2.522173 40 1 0 -5.989073 -1.482704 0.934816 41 1 0 -5.210870 -0.286104 -3.121971 42 1 0 -3.535560 2.282921 2.315556 43 1 0 3.087330 -1.361031 3.197085 44 1 0 -2.680021 4.529062 -1.089393 45 1 0 5.080889 -0.791433 2.324018 46 1 0 3.135441 -0.244060 -1.469705 47 1 0 7.219372 -0.110080 1.337856 48 1 0 5.294601 0.443721 -2.474785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611001 4.273457 6.297563 0.000000 5 N 5.075904 3.634011 6.201277 2.932833 0.000000 6 N 2.562360 5.336735 8.722131 3.130653 4.811932 7 N 5.930651 4.755769 6.548542 2.772489 1.351442 8 N 7.156465 5.002134 6.401257 4.786119 2.189802 9 N 9.352683 12.862713 15.805476 9.564831 11.111357 10 C 3.861508 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672580 2.969965 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916180 4.081846 6.380761 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260477 9.980078 4.400980 5.660125 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661203 21 C 5.959262 3.843805 6.111066 4.205488 1.342025 22 C 1.711993 6.008944 10.154289 5.140498 5.872911 23 C 7.497790 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641554 11.141223 5.201012 6.619021 25 C 7.072784 5.396004 6.623945 4.017265 2.090255 26 C 4.702402 8.717187 12.437697 6.551349 7.703743 27 C 4.977179 8.087690 11.095682 4.948859 6.754381 28 C 6.077503 9.996692 13.545183 7.479538 8.732940 29 C 6.294682 9.450827 12.318407 6.117864 7.904503 30 C 6.767069 10.331965 13.496384 7.297646 8.827537 31 C 8.191640 11.723477 14.757413 8.524325 10.067822 32 H 2.767166 2.330545 6.076503 3.305045 4.107693 33 H 3.270976 3.895894 7.443248 2.596929 2.072904 34 H 3.416323 2.313921 6.347230 3.356059 2.059650 35 H 4.384982 4.944193 6.934359 2.537871 5.198580 36 H 4.784390 3.888618 5.443974 3.110526 5.176051 37 H 3.821420 4.585678 7.064959 3.851813 5.940625 38 H 5.208241 4.606877 6.390209 0.977354 2.436889 39 H 6.469718 4.494322 4.497744 2.325164 3.851439 40 H 6.938236 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755746 5.453889 42 H 5.866799 3.475225 6.139353 4.881652 2.131617 43 H 2.446111 6.819359 11.113544 6.186072 6.699455 44 H 8.005944 6.396880 7.120183 4.610761 3.131548 45 H 4.433123 8.677437 12.667087 7.032767 7.909924 46 H 4.909747 7.483986 10.182901 4.049966 6.147743 47 H 6.775521 10.845036 14.532565 8.508627 9.613469 48 H 7.118558 9.938812 12.446158 6.288812 8.243871 6 7 8 9 10 6 N 0.000000 7 N 5.089230 0.000000 8 N 6.961698 2.254286 0.000000 9 N 7.613555 10.717791 12.704530 0.000000 10 C 3.235827 2.974533 4.501508 10.399037 0.000000 11 C 2.497226 4.452112 5.944579 10.053885 1.562112 12 C 3.588021 2.428959 3.609080 10.453657 1.547259 13 C 4.676166 3.424828 4.416695 11.841537 1.535095 14 C 3.026052 5.383572 7.029996 10.099490 2.553918 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525232 4.317763 4.702990 12.939802 2.577683 17 C 5.504729 3.703608 4.731822 12.237002 2.548759 18 C 1.377612 5.989431 7.754273 6.865815 4.444631 19 C 6.855704 5.240299 5.255672 14.236516 3.867899 20 C 6.839808 4.733161 5.278840 13.590113 3.844845 21 C 6.058162 2.198942 1.324473 12.296545 3.606685 22 C 2.315172 6.471036 7.940649 7.774610 4.816443 23 C 7.399810 5.388302 5.502410 14.509312 4.332995 24 C 2.454827 6.710410 8.605280 5.395751 5.557506 25 C 6.398180 1.323693 1.353545 11.752761 4.127464 26 C 3.746104 7.844106 9.620895 4.833157 6.830047 27 C 2.830775 6.578344 8.656268 4.833733 5.641975 28 C 4.880665 8.714313 10.557641 3.511189 7.934395 29 C 4.216428 7.589537 9.682848 3.511437 6.933410 30 C 5.073957 8.604877 10.590827 2.591975 7.984600 31 C 6.468516 9.740827 11.732091 1.163403 9.303502 32 H 3.329300 4.966680 6.102424 10.940451 2.143384 33 H 2.968751 2.734494 4.159891 9.481157 2.160951 34 H 4.073049 3.303544 3.919835 11.137694 2.194402 35 H 2.799421 5.293306 7.178512 9.319604 2.833969 36 H 4.064467 5.510484 6.986905 11.066648 2.768336 37 H 3.257076 6.387256 7.988585 10.134634 3.502392 38 H 3.793045 1.917694 4.052202 9.744851 1.934180 39 H 5.279633 3.545859 4.959915 11.538310 2.710563 40 H 7.586502 6.078249 5.814402 15.074213 4.730544 41 H 7.581764 5.306428 5.862084 14.000439 4.714285 42 H 6.411718 3.228129 2.153186 12.902595 4.016868 43 H 3.359291 7.332814 8.684254 7.746475 5.836370 44 H 7.099482 2.103222 2.150451 11.912680 4.961054 45 H 4.111195 8.214955 9.827238 5.633538 7.107916 46 H 2.449448 5.890350 8.050146 5.652385 4.881793 47 H 5.847229 9.636945 11.397943 3.494361 8.904533 48 H 4.844672 7.767390 9.924352 3.495017 7.272371 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491028 17 C 3.574691 3.638351 1.397083 3.634876 4.922794 18 C 3.676229 4.457020 5.914970 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834903 5.829559 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634312 6.129022 5.439162 22 C 3.914231 4.585993 6.197330 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942848 5.583419 7.054606 5.333729 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689000 8.337944 6.626006 4.732208 27 C 5.223898 5.877219 7.086950 5.359081 4.123815 28 C 7.366372 7.826536 9.445904 7.698087 5.979929 29 C 6.586788 7.142442 8.357154 6.633811 5.509512 30 C 7.548998 8.030371 9.460038 7.706635 6.310262 31 C 8.923410 9.354786 10.760568 9.011832 7.720642 32 H 1.094147 2.815003 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133590 35 H 2.167495 4.190907 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787254 3.751530 39 H 3.766808 3.870739 2.131099 3.653955 4.951714 40 H 5.147910 5.092851 3.427756 5.608217 6.468626 41 H 5.633717 5.711318 3.427793 5.397118 7.034027 42 H 5.103221 2.873557 3.943593 6.408213 5.626195 43 H 4.947976 5.465539 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289510 6.982585 45 H 6.362580 6.835308 8.594920 6.947812 4.863973 46 H 4.570996 5.313934 6.256719 4.578262 3.716737 47 H 8.305868 8.710991 10.422557 8.681288 6.876334 48 H 7.049163 7.596778 8.616398 6.950424 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782006 4.309079 6.827808 4.543884 4.997718 22 C 6.662685 7.301185 1.373790 8.015562 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809832 1.470284 9.276093 9.178012 25 C 4.912315 4.342183 7.250779 5.585275 5.076635 26 C 9.127110 9.158256 2.511239 10.494066 10.524940 27 C 8.141663 7.607456 2.482774 9.440381 8.975649 28 C 10.326692 10.156567 3.780616 11.685564 11.535627 29 C 9.463142 8.776828 3.762802 10.745061 10.134845 30 C 10.483387 9.991465 4.273868 11.805617 11.364484 31 C 11.830082 11.210605 5.702420 13.137786 12.573776 32 H 2.737822 3.858827 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632072 5.471891 5.749143 34 H 2.893271 4.122075 4.798590 4.169403 5.116593 35 H 4.550978 3.846253 4.098334 5.569153 4.994351 36 H 3.348031 3.009739 5.347769 4.130029 3.849010 37 H 4.528143 4.636828 4.296959 5.490137 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657364 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715219 4.803163 7.102711 4.405628 5.371475 43 H 7.581472 8.341005 2.220580 8.923397 9.593664 44 H 5.798616 4.892379 7.953325 6.368244 5.533440 45 H 9.240199 9.540827 2.745885 10.611498 10.883333 46 H 7.392148 6.661577 2.670899 8.643595 8.015171 47 H 11.250888 11.180216 4.655768 12.619485 12.558918 48 H 9.811399 8.868673 4.630109 11.037430 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078039 8.854814 0.000000 24 C 7.823647 2.538608 9.812088 0.000000 25 C 2.091004 7.662907 5.632883 7.947053 0.000000 26 C 8.830093 3.025595 11.106152 1.403782 9.024607 27 C 8.033609 3.778126 9.784116 1.403217 7.808627 28 C 9.876296 4.409581 12.213755 2.425957 9.857701 29 C 9.168226 4.960033 11.019565 2.426841 8.752844 30 C 10.034888 5.219180 12.180254 2.803777 9.738306 31 C 11.263811 6.624104 13.452012 4.232348 10.818196 32 H 4.950263 4.211276 4.844385 5.688426 6.038170 33 H 3.198202 3.824867 6.132031 4.664032 3.871289 34 H 2.646796 4.614962 5.108078 6.065525 4.137734 35 H 6.410639 4.871332 5.727617 4.901473 6.527761 36 H 6.153622 5.781525 4.316179 6.398546 6.582318 37 H 7.009712 4.634093 5.932928 5.355590 7.593208 38 H 3.677138 5.671139 5.124485 5.635221 3.138935 39 H 4.687761 7.285965 3.372922 7.434889 4.276759 40 H 5.058222 8.515231 2.162735 9.990030 6.336398 41 H 5.779342 9.439990 2.145526 9.850675 5.539497 42 H 1.081145 6.945173 5.175799 8.213283 3.150622 43 H 7.614985 1.080595 9.826209 2.948836 8.471448 44 H 3.136752 8.480555 6.223363 8.508603 1.081491 45 H 8.948283 2.727843 11.342770 2.165836 9.368832 46 H 7.467851 4.044525 8.888557 2.147345 7.142471 47 H 10.706141 5.068219 13.198765 3.408811 10.746318 48 H 9.523195 5.902198 11.179717 3.409988 8.888081 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394518 33 H 5.708906 5.020634 6.821959 6.255284 7.063201 34 H 7.066283 6.558306 8.293735 7.864157 8.652222 35 H 6.255150 4.669615 7.192831 5.859448 7.028243 36 H 7.706672 6.350808 8.763922 7.593280 8.719437 37 H 6.541374 5.516099 7.632988 6.770972 7.737926 38 H 6.935031 5.329325 7.797760 6.404641 7.571096 39 H 8.812797 7.054093 9.703372 8.131135 9.404824 40 H 11.149474 10.262011 12.389706 11.594136 12.599197 41 H 11.223873 9.516799 12.161590 10.598433 11.881926 42 H 9.152456 8.580904 10.278448 9.771229 10.565894 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583578 8.222418 10.304555 9.046167 10.061714 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383006 3.251864 0.000000 34 H 10.015417 2.606350 1.778875 0.000000 35 H 8.269182 3.059450 4.266361 4.749417 0.000000 36 H 9.998144 2.496822 4.716716 4.527011 1.776029 37 H 9.045550 2.473856 4.854833 4.877627 1.774130 38 H 8.740993 4.034335 2.601022 3.460932 3.492715 39 H 10.555322 4.319348 4.530198 4.581149 3.546230 40 H 13.958047 4.494156 6.149628 4.650795 6.438168 41 H 13.028372 5.806309 6.602087 6.116051 5.556426 42 H 11.840635 4.914936 3.580308 2.546705 6.846369 43 H 6.634976 5.143113 4.667213 5.397810 5.926900 44 H 11.045062 6.969109 4.766342 5.189957 7.122297 45 H 4.580832 6.844876 5.867831 7.052015 6.736326 46 H 4.596554 5.573830 4.583489 6.086245 3.783244 47 H 2.676188 8.956407 7.685646 9.113518 8.221655 48 H 2.676179 8.048934 6.776324 8.410607 6.060053 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822131 0.000000 39 H 3.171468 4.712196 2.412100 0.000000 40 H 4.931208 6.132748 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420171 7.187035 4.508444 5.357770 4.701713 43 H 6.815417 5.592399 6.667596 8.347269 9.354879 44 H 7.266357 8.338940 3.662966 4.661073 7.154620 45 H 8.031791 6.782189 7.433318 9.307389 11.178184 46 H 5.501006 4.869530 4.466273 6.052956 9.516970 47 H 9.758063 8.562475 8.810644 10.753755 13.285690 48 H 7.826449 7.161932 6.521092 8.117821 11.943944 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485517 7.610397 0.000000 44 H 5.807099 4.167826 9.291363 0.000000 45 H 11.654805 9.148493 2.249660 10.009534 0.000000 46 H 8.508388 8.075647 4.798841 7.533056 4.298456 47 H 13.207269 11.061234 4.700573 11.198712 2.451503 48 H 10.550660 10.212824 6.348172 9.066638 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007301205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000458 -0.000003176 -0.000002096 2 9 0.000000312 -0.000002316 -0.000000754 3 9 -0.000000171 0.000001414 -0.000000216 4 8 -0.000000198 0.000001475 0.000000586 5 7 -0.000000024 -0.000001029 0.000002969 6 7 0.000000113 -0.000000262 -0.000001347 7 7 -0.000000148 0.000000291 0.000003826 8 7 -0.000000056 -0.000001096 0.000005260 9 7 -0.000000379 0.000002405 0.000000019 10 6 -0.000000014 0.000000063 0.000000119 11 6 0.000000062 -0.000000356 -0.000001681 12 6 0.000000089 -0.000001306 0.000001306 13 6 -0.000000078 0.000000412 -0.000000029 14 6 -0.000000022 0.000001073 -0.000002866 15 6 0.000000257 -0.000001024 -0.000001650 16 6 0.000000097 -0.000000782 -0.000000438 17 6 -0.000000226 0.000001986 0.000000371 18 6 0.000000106 -0.000001209 -0.000001491 19 6 0.000000094 -0.000000478 -0.000000491 20 6 -0.000000312 0.000002343 0.000000270 21 6 0.000000160 -0.000001912 0.000003792 22 6 0.000000416 -0.000002802 -0.000001846 23 6 -0.000000116 0.000001104 -0.000000140 24 6 0.000000078 -0.000000451 -0.000001178 25 6 -0.000000295 0.000000290 0.000005132 26 6 0.000000215 -0.000001346 -0.000001269 27 6 -0.000000131 0.000001227 -0.000000773 28 6 0.000000097 -0.000000652 -0.000000848 29 6 -0.000000353 0.000001943 -0.000000493 30 6 -0.000000205 0.000001024 -0.000000537 31 6 0.000000102 0.000001912 -0.000000406 32 1 0.000000253 -0.000001358 -0.000002131 33 1 0.000000117 -0.000001496 0.000001435 34 1 0.000000273 -0.000002497 0.000000872 35 1 -0.000000153 0.000002075 -0.000002443 36 1 -0.000000075 0.000001577 -0.000002908 37 1 0.000000068 0.000000724 -0.000004104 38 1 -0.000000243 0.000001552 0.000001787 39 1 -0.000000377 0.000002944 0.000000651 40 1 0.000000207 -0.000001454 -0.000000823 41 1 -0.000000454 0.000003574 0.000000523 42 1 0.000000234 -0.000003024 0.000003438 43 1 0.000000524 -0.000003811 -0.000002009 44 1 -0.000000373 0.000001194 0.000006070 45 1 0.000000399 -0.000002620 -0.000001593 46 1 -0.000000184 0.000001911 -0.000000638 47 1 0.000000221 -0.000001310 -0.000001077 48 1 -0.000000369 0.000003256 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000032 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 64 DE= 2.68D-11 DEPred=-7.55D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00032 0.00258 0.00297 0.00377 0.00452 Eigenvalues --- 0.00517 0.00992 0.01165 0.01376 0.01496 Eigenvalues --- 0.01788 0.01838 0.01937 0.02042 0.02065 Eigenvalues --- 0.02128 0.02139 0.02152 0.02166 0.02174 Eigenvalues --- 0.02185 0.02187 0.02201 0.02222 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02444 Eigenvalues --- 0.02504 0.02542 0.02806 0.02973 0.03867 Eigenvalues --- 0.04786 0.04918 0.05232 0.05581 0.05596 Eigenvalues --- 0.05688 0.05850 0.05882 0.06264 0.06606 Eigenvalues --- 0.07018 0.08099 0.08848 0.09329 0.12263 Eigenvalues --- 0.13693 0.14474 0.15263 0.15953 0.15991 Eigenvalues --- 0.16002 0.16004 0.16010 0.16016 0.16037 Eigenvalues --- 0.16055 0.16107 0.16406 0.16996 0.17327 Eigenvalues --- 0.17851 0.18654 0.20041 0.20817 0.22069 Eigenvalues --- 0.22577 0.22681 0.23106 0.23584 0.24035 Eigenvalues --- 0.24209 0.24262 0.24672 0.24949 0.25042 Eigenvalues --- 0.25057 0.25758 0.25880 0.26455 0.27086 Eigenvalues --- 0.27718 0.28461 0.29404 0.30533 0.31696 Eigenvalues --- 0.32450 0.33278 0.33879 0.34446 0.34493 Eigenvalues --- 0.34535 0.34596 0.34847 0.34938 0.35206 Eigenvalues --- 0.35404 0.35436 0.35463 0.35490 0.35515 Eigenvalues --- 0.35543 0.35618 0.35960 0.36074 0.36443 Eigenvalues --- 0.38294 0.41284 0.41322 0.42247 0.42548 Eigenvalues --- 0.43056 0.43780 0.44439 0.45264 0.46186 Eigenvalues --- 0.46409 0.46928 0.47214 0.47590 0.47725 Eigenvalues --- 0.47913 0.48576 0.49842 0.50753 0.52055 Eigenvalues --- 0.52989 0.54711 0.56202 0.57006 0.61272 Eigenvalues --- 0.64687 0.67044 1.27709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.70136225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40158 0.59842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 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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 0.000011 0.000004 NO Predicted change in Energy=-4.981826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714509 2.562693 2 9 0 -3.569187 -1.142774 1.731902 3 9 0 -7.010343 -1.112176 -1.438208 4 8 0 -0.873560 0.290282 -1.258478 5 7 0 -2.130719 2.040708 0.730761 6 7 0 1.550278 -1.017722 0.229854 7 7 0 -1.823383 2.743144 -0.382128 8 7 0 -3.484792 3.761551 0.751175 9 7 0 8.660970 0.929650 -1.670679 10 6 0 -1.561304 -0.209811 -0.138800 11 6 0 -0.886713 -1.562262 0.256166 12 6 0 -1.438148 0.801589 1.025636 13 6 0 -3.038211 -0.457600 -0.476238 14 6 0 -0.805308 -2.513688 -0.940749 15 6 0 0.478424 -1.383334 0.866200 16 6 0 -3.968980 -0.907495 0.461852 17 6 0 -3.519364 -0.242471 -1.770090 18 6 0 2.652169 -0.968555 1.055222 19 6 0 -5.304170 -1.134887 0.170769 20 6 0 -4.851003 -0.456596 -2.113593 21 6 0 -3.122153 2.659636 1.390319 22 6 0 2.404217 -1.316036 2.361008 23 6 0 -5.722417 -0.899779 -1.130732 24 6 0 3.948879 -0.565543 0.491432 25 6 0 -2.665709 3.762726 -0.326408 26 6 0 5.113801 -0.522433 1.273545 27 6 0 4.033878 -0.212356 -0.863947 28 6 0 6.325757 -0.139172 0.723657 29 6 0 5.240887 0.172533 -1.425732 30 6 0 6.396824 0.211565 -0.633215 31 6 0 7.644699 0.607326 -1.205053 32 1 0 -1.527028 -2.012008 1.020943 33 1 0 -0.380158 1.026613 1.182507 34 1 0 -1.859327 0.401271 1.947622 35 1 0 -0.152184 -2.100500 -1.710761 36 1 0 -1.796838 -2.677952 -1.370258 37 1 0 -0.403916 -3.479703 -0.623578 38 1 0 -1.072264 1.245543 -1.315166 39 1 0 -2.815624 0.095738 -2.522174 40 1 0 -5.989073 -1.482696 0.934824 41 1 0 -5.210878 -0.286100 -3.121965 42 1 0 -3.535543 2.282926 2.315561 43 1 0 3.087328 -1.361049 3.197081 44 1 0 -2.680016 4.529060 -1.089396 45 1 0 5.080880 -0.791405 2.324027 46 1 0 3.135446 -0.244086 -1.469712 47 1 0 7.219362 -0.110046 1.337868 48 1 0 5.294606 0.443701 -2.474788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611005 4.273456 6.297563 0.000000 5 N 5.075908 3.634010 6.201277 2.932833 0.000000 6 N 2.562360 5.336732 8.722132 3.130654 4.811927 7 N 5.930657 4.755767 6.548539 2.772488 1.351441 8 N 7.156468 5.002135 6.401259 4.786120 2.189802 9 N 9.352683 12.862708 15.805479 9.564830 11.111343 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672583 2.969964 6.386108 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916178 4.081849 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661203 21 C 5.959264 3.843806 6.111069 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140502 5.872911 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641549 11.141223 5.201013 6.619013 25 C 7.072789 5.396003 6.623943 4.017265 2.090255 26 C 4.702402 8.717178 12.437696 6.551346 7.703725 27 C 4.977179 8.087689 11.095687 4.948863 6.754380 28 C 6.077503 9.996684 13.545182 7.479535 8.732921 29 C 6.294682 9.450825 12.318412 6.117867 7.904500 30 C 6.767070 10.331960 13.496386 7.297646 8.827525 31 C 8.191640 11.723472 14.757415 8.524325 10.067808 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270982 3.895894 7.443247 2.596929 2.072903 34 H 3.416325 2.313921 6.347230 3.356059 2.059650 35 H 4.384980 4.944196 6.934364 2.537869 5.198580 36 H 4.784388 3.888623 5.443979 3.110523 5.176051 37 H 3.821417 4.585681 7.064962 3.851811 5.940625 38 H 5.208247 4.606877 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866799 3.475228 6.139359 4.881653 2.131617 43 H 2.446111 6.819354 11.113541 6.186076 6.699456 44 H 8.005950 6.396878 7.120179 4.610760 3.131548 45 H 4.433123 8.677426 12.667083 7.032762 7.909900 46 H 4.909747 7.483988 10.182908 4.049975 6.147753 47 H 6.775521 10.845026 14.532562 8.508623 9.613446 48 H 7.118558 9.938812 12.446165 6.288817 8.243872 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961692 2.254286 0.000000 9 N 7.613556 10.717780 12.704511 0.000000 10 C 3.235825 2.974532 4.501509 10.399034 0.000000 11 C 2.497226 4.452111 5.944580 10.053886 1.562112 12 C 3.588015 2.428959 3.609080 10.453646 1.547259 13 C 4.676166 3.424825 4.416697 11.841537 1.535095 14 C 3.026055 5.383570 7.029998 10.099495 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317760 4.702992 12.939800 2.577683 17 C 5.504730 3.703605 4.731825 12.237005 2.548759 18 C 1.377612 5.989429 7.754266 6.865815 4.444630 19 C 6.855703 5.240295 5.255674 14.236516 3.867899 20 C 6.839810 4.733159 5.278843 13.590117 3.844845 21 C 6.058156 2.198942 1.324473 12.296526 3.606686 22 C 2.315172 6.471039 7.940647 7.774610 4.816444 23 C 7.399810 5.388299 5.502412 14.509314 4.332995 24 C 2.454827 6.710404 8.605270 5.395752 5.557504 25 C 6.398176 1.323693 1.353545 11.752746 4.127464 26 C 3.746105 7.844091 9.620873 4.833157 6.830042 27 C 2.830775 6.578346 8.656267 4.833733 5.641977 28 C 4.880665 8.714298 10.557616 3.511189 7.934390 29 C 4.216428 7.589536 9.682843 3.511438 6.933410 30 C 5.073958 8.604868 10.590811 2.591975 7.984598 31 C 6.468517 9.740817 11.732073 1.163403 9.303499 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968743 2.734495 4.159890 9.481143 2.160950 34 H 4.073043 3.303543 3.919835 11.137682 2.194402 35 H 2.799423 5.293304 7.178513 9.319609 2.833969 36 H 4.064469 5.510481 6.986907 11.066653 2.768336 37 H 3.257080 6.387254 7.988586 10.134642 3.502392 38 H 3.793045 1.917694 4.052203 9.744847 1.934180 39 H 5.279636 3.545857 4.959918 11.538314 2.710563 40 H 7.586501 6.078245 5.814402 15.074211 4.730544 41 H 7.581767 5.306425 5.862087 14.000444 4.714285 42 H 6.411710 3.228129 2.153186 12.902574 4.016871 43 H 3.359291 7.332818 8.684253 7.746476 5.836371 44 H 7.099478 2.103222 2.150451 11.912666 4.961053 45 H 4.111196 8.214935 9.827208 5.633538 7.107909 46 H 2.449448 5.890363 8.050157 5.652385 4.881799 47 H 5.847229 9.636925 11.397911 3.494361 8.904527 48 H 4.844671 7.767396 9.924354 3.495017 7.272373 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574691 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175825 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585992 6.197330 4.757838 2.438782 23 C 5.074092 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583411 7.054605 5.333732 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688986 8.337940 6.626013 4.732209 27 C 5.223899 5.877217 7.086953 5.359081 4.123815 28 C 7.366373 7.826522 9.445900 7.698094 5.979929 29 C 6.586788 7.142438 8.357156 6.633813 5.509512 30 C 7.548998 8.030361 9.460037 7.706639 6.310262 31 C 8.923411 9.354776 10.760567 9.011837 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626193 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362581 6.835289 8.594914 6.947822 4.863973 46 H 4.570997 5.313940 6.256726 4.578258 3.716737 47 H 8.305869 8.710973 10.422551 8.681297 6.876334 48 H 7.049164 7.596778 8.616402 6.950423 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827800 4.543887 4.997722 22 C 6.662683 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809834 1.470284 9.276092 9.178014 25 C 4.912314 4.342183 7.250776 5.585273 5.076634 26 C 9.127104 9.158255 2.511240 10.494062 10.524940 27 C 8.141664 7.607461 2.482774 9.440383 8.975655 28 C 10.326687 10.156566 3.780616 11.685560 11.535627 29 C 9.463143 8.776833 3.762802 10.745063 10.134851 30 C 10.483385 9.991467 4.273868 11.805616 11.364487 31 C 11.830080 11.210608 5.702421 13.137785 12.573780 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122076 4.798583 4.169403 5.116594 35 H 4.550982 3.846256 4.098336 5.569157 4.994356 36 H 3.348036 3.009739 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296962 5.490140 5.579956 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803169 7.102701 4.405634 5.371482 43 H 7.581469 8.341006 2.220580 8.923393 9.593664 44 H 5.798614 4.892378 7.953323 6.368241 5.533437 45 H 9.240191 9.540824 2.745885 10.611492 10.883330 46 H 7.392153 6.661586 2.670899 8.643600 8.015180 47 H 11.250881 11.180213 4.655769 12.619479 12.558917 48 H 9.811402 8.868681 4.630110 11.037434 10.191878 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078042 8.854812 0.000000 24 C 7.823635 2.538608 9.812089 0.000000 25 C 2.091004 7.662909 5.632882 7.947046 0.000000 26 C 8.830070 3.025596 11.106150 1.403782 9.024589 27 C 8.033607 3.778126 9.784121 1.403217 7.808629 28 C 9.876273 4.409581 12.213753 2.425958 9.857682 29 C 9.168220 4.960033 11.019569 2.426841 8.752842 30 C 10.034872 5.219181 12.180255 2.803777 9.738294 31 C 11.263793 6.624105 13.452014 4.232348 10.818183 32 H 4.950265 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824867 6.132031 4.664022 3.871289 34 H 2.646796 4.614958 5.108078 6.065515 4.137734 35 H 6.410640 4.871332 5.727622 4.901476 6.527761 36 H 6.153625 5.781525 4.316184 6.398549 6.582317 37 H 7.009714 4.634093 5.932931 5.355595 7.593207 38 H 3.677139 5.671144 5.124485 5.635220 3.138936 39 H 4.687765 7.285967 3.372922 7.434892 4.276759 40 H 5.058224 8.515227 2.162735 9.990028 6.336396 41 H 5.779346 9.439991 2.145526 9.850678 5.539496 42 H 1.081145 6.945167 5.175805 8.213269 3.150622 43 H 7.614982 1.080595 9.826207 2.948837 8.471451 44 H 3.136752 8.480557 6.223360 8.508598 1.081491 45 H 8.948254 2.727843 11.342766 2.165836 9.368807 46 H 7.467860 4.044526 8.888565 2.147345 7.142485 47 H 10.706111 5.068219 13.198762 3.408811 10.746292 48 H 9.523195 5.902198 11.179724 3.409988 8.888086 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708889 5.020630 6.821941 6.255278 7.063188 34 H 7.066267 6.558302 8.293719 7.864152 8.652210 35 H 6.255156 4.669615 7.192838 5.859449 7.028248 36 H 7.706679 6.350808 8.763928 7.593281 8.719441 37 H 6.541386 5.516099 7.633000 6.770973 7.737934 38 H 6.935025 5.329330 7.797753 6.404643 7.571093 39 H 8.812798 7.054100 9.703373 8.131141 9.404828 40 H 11.149469 10.262012 12.389701 11.594137 12.599195 41 H 11.223874 9.516806 12.161592 10.598440 11.881931 42 H 9.152431 8.580900 10.278422 9.771221 10.565876 43 H 2.917167 4.325206 4.254202 5.325419 5.300665 44 H 9.583561 8.222422 10.304537 9.046167 10.061704 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382993 3.251867 0.000000 34 H 10.015405 2.606352 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527013 1.776029 37 H 9.045558 2.473856 4.854833 4.877628 1.774130 38 H 8.740990 4.034335 2.601022 3.460933 3.492714 39 H 10.555326 4.319346 4.530198 4.581150 3.546232 40 H 13.958045 4.494156 6.149627 4.650795 6.438173 41 H 13.028377 5.806307 6.602087 6.116052 5.556431 42 H 11.840616 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667215 5.397807 5.926900 44 H 11.045049 6.969109 4.766343 5.189957 7.122295 45 H 4.580832 6.844877 5.867809 7.051995 6.736335 46 H 4.596554 5.573830 4.583494 6.086248 3.783239 47 H 2.676188 8.956408 7.685625 9.113498 8.221663 48 H 2.676179 8.048934 6.776322 8.410605 6.060052 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420177 7.187039 4.508446 5.357775 4.701718 43 H 6.815416 5.592398 6.667602 8.347272 9.354874 44 H 7.266355 8.338939 3.662966 4.661072 7.154617 45 H 8.031800 6.782205 7.433308 9.307388 11.178176 46 H 5.501002 4.869522 4.466286 6.052966 9.516975 47 H 9.758071 8.562490 8.810635 10.753754 13.285683 48 H 7.826448 7.161929 6.521098 8.117830 11.943948 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610391 0.000000 44 H 5.807096 4.167826 9.291368 0.000000 45 H 11.654803 9.148461 2.249660 10.009511 0.000000 46 H 8.508398 8.075654 4.798842 7.533071 4.298456 47 H 13.207270 11.061202 4.700573 11.198687 2.451503 48 H 10.550670 10.212822 6.348173 9.066645 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008438402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000458 -0.000003158 -0.000002056 2 9 0.000000310 -0.000002330 -0.000000753 3 9 -0.000000141 0.000001420 -0.000000211 4 8 -0.000000197 0.000001445 0.000000608 5 7 -0.000000012 -0.000001020 0.000002877 6 7 0.000000099 -0.000000201 -0.000001362 7 7 -0.000000199 0.000000386 0.000003796 8 7 -0.000000140 -0.000001101 0.000005285 9 7 -0.000000246 0.000002443 -0.000000047 10 6 -0.000000012 0.000000138 0.000000056 11 6 0.000000104 -0.000000420 -0.000001667 12 6 0.000000111 -0.000001347 0.000001330 13 6 -0.000000043 0.000000407 0.000000029 14 6 -0.000000014 0.000001103 -0.000002862 15 6 0.000000141 -0.000001065 -0.000001698 16 6 0.000000112 -0.000000746 -0.000000464 17 6 -0.000000252 0.000001980 0.000000342 18 6 0.000000248 -0.000001234 -0.000001478 19 6 0.000000107 -0.000000491 -0.000000453 20 6 -0.000000252 0.000002360 0.000000259 21 6 0.000000114 -0.000001896 0.000003888 22 6 0.000000418 -0.000002772 -0.000001876 23 6 -0.000000193 0.000001084 -0.000000161 24 6 0.000000121 -0.000000434 -0.000001147 25 6 -0.000000161 0.000000242 0.000005083 26 6 0.000000152 -0.000001364 -0.000001288 27 6 -0.000000126 0.000001210 -0.000000689 28 6 0.000000129 -0.000000621 -0.000000973 29 6 -0.000000233 0.000001984 -0.000000468 30 6 -0.000000107 0.000001051 -0.000000570 31 6 -0.000000247 0.000001798 -0.000000236 32 1 0.000000240 -0.000001335 -0.000002135 33 1 0.000000135 -0.000001513 0.000001438 34 1 0.000000279 -0.000002507 0.000000865 35 1 -0.000000157 0.000002069 -0.000002442 36 1 -0.000000072 0.000001580 -0.000002904 37 1 0.000000067 0.000000722 -0.000004093 38 1 -0.000000280 0.000001512 0.000001839 39 1 -0.000000378 0.000002946 0.000000650 40 1 0.000000196 -0.000001453 -0.000000827 41 1 -0.000000456 0.000003567 0.000000532 42 1 0.000000237 -0.000003030 0.000003426 43 1 0.000000529 -0.000003809 -0.000002027 44 1 -0.000000374 0.000001193 0.000006080 45 1 0.000000369 -0.000002649 -0.000001633 46 1 -0.000000211 0.000001930 -0.000000650 47 1 0.000000209 -0.000001338 -0.000001093 48 1 -0.000000382 0.000003266 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000015 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 65 DE= -3.00D-11 DEPred=-4.98D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00226 0.00304 0.00328 0.00485 Eigenvalues --- 0.00533 0.00982 0.01153 0.01382 0.01496 Eigenvalues --- 0.01786 0.01818 0.01937 0.02042 0.02064 Eigenvalues --- 0.02128 0.02140 0.02154 0.02164 0.02174 Eigenvalues --- 0.02183 0.02187 0.02201 0.02221 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02438 Eigenvalues --- 0.02503 0.02548 0.02779 0.02975 0.03854 Eigenvalues --- 0.04782 0.04916 0.05169 0.05570 0.05597 Eigenvalues --- 0.05686 0.05820 0.05889 0.06264 0.06576 Eigenvalues --- 0.07011 0.08007 0.08864 0.09345 0.12362 Eigenvalues --- 0.13707 0.14682 0.15275 0.15948 0.15987 Eigenvalues --- 0.16002 0.16004 0.16009 0.16015 0.16027 Eigenvalues --- 0.16057 0.16106 0.16389 0.16795 0.17346 Eigenvalues --- 0.17885 0.18590 0.19804 0.20860 0.22094 Eigenvalues --- 0.22585 0.22736 0.23056 0.23648 0.24019 Eigenvalues --- 0.24194 0.24226 0.24675 0.24945 0.25038 Eigenvalues --- 0.25066 0.25721 0.25864 0.26435 0.27052 Eigenvalues --- 0.27703 0.28429 0.29407 0.30623 0.31679 Eigenvalues --- 0.32369 0.33353 0.33721 0.34445 0.34488 Eigenvalues --- 0.34532 0.34568 0.34771 0.34857 0.35199 Eigenvalues --- 0.35402 0.35448 0.35458 0.35492 0.35506 Eigenvalues --- 0.35542 0.35618 0.35917 0.36075 0.36368 Eigenvalues --- 0.38256 0.41131 0.41330 0.42232 0.42604 Eigenvalues --- 0.42986 0.43696 0.44329 0.45571 0.46191 Eigenvalues --- 0.46415 0.46903 0.47262 0.47591 0.47799 Eigenvalues --- 0.47961 0.48573 0.49705 0.50761 0.52016 Eigenvalues --- 0.53086 0.54717 0.56143 0.56809 0.61084 Eigenvalues --- 0.64428 0.67404 1.27259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.90044294D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79012 0.20988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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-0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.737865D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714501 2.562696 2 9 0 -3.569188 -1.142776 1.731901 3 9 0 -7.010341 -1.112181 -1.438213 4 8 0 -0.873560 0.290285 -1.258475 5 7 0 -2.130724 2.040708 0.730763 6 7 0 1.550279 -1.017720 0.229854 7 7 0 -1.823386 2.743147 -0.382123 8 7 0 -3.484799 3.761549 0.751177 9 7 0 8.660973 0.929638 -1.670684 10 6 0 -1.561304 -0.209809 -0.138799 11 6 0 -0.886712 -1.562260 0.256168 12 6 0 -1.438151 0.801590 1.025638 13 6 0 -3.038210 -0.457600 -0.476238 14 6 0 -0.805306 -2.513686 -0.940747 15 6 0 0.478425 -1.383330 0.866202 16 6 0 -3.968980 -0.907496 0.461850 17 6 0 -3.519362 -0.242471 -1.770090 18 6 0 2.652170 -0.968552 1.055222 19 6 0 -5.304169 -1.134890 0.170766 20 6 0 -4.851001 -0.456597 -2.113596 21 6 0 -3.122160 2.659634 1.390320 22 6 0 2.404218 -1.316028 2.361009 23 6 0 -5.722415 -0.899782 -1.130736 24 6 0 3.948880 -0.565542 0.491432 25 6 0 -2.665713 3.762727 -0.326404 26 6 0 5.113803 -0.522435 1.273543 27 6 0 4.033879 -0.212355 -0.863948 28 6 0 6.325759 -0.139177 0.723654 29 6 0 5.240888 0.172532 -1.425733 30 6 0 6.396826 0.211560 -0.633217 31 6 0 7.644702 0.607317 -1.205057 32 1 0 -1.527027 -2.012006 1.020945 33 1 0 -0.380161 1.026616 1.182511 34 1 0 -1.859331 0.401271 1.947624 35 1 0 -0.152183 -2.100497 -1.710759 36 1 0 -1.796836 -2.677951 -1.370257 37 1 0 -0.403913 -3.479700 -0.623576 38 1 0 -1.072265 1.245547 -1.315163 39 1 0 -2.815622 0.095739 -2.522174 40 1 0 -5.989073 -1.482701 0.934820 41 1 0 -5.210875 -0.286101 -3.121968 42 1 0 -3.535552 2.282922 2.315560 43 1 0 3.087328 -1.361039 3.197083 44 1 0 -2.680020 4.529062 -1.089391 45 1 0 5.080882 -0.791409 2.324025 46 1 0 3.135446 -0.244082 -1.469711 47 1 0 7.219365 -0.110054 1.337865 48 1 0 5.294607 0.443700 -2.474789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611003 4.273456 6.297563 0.000000 5 N 5.075905 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336733 8.722131 3.130654 4.811930 7 N 5.930653 4.755768 6.548541 2.772489 1.351441 8 N 7.156465 5.002134 6.401259 4.786120 2.189802 9 N 9.352683 12.862711 15.805479 9.564832 11.111352 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672581 2.969964 6.386109 2.407773 1.449835 13 C 5.017654 2.372189 4.139045 2.420111 2.919234 14 C 3.916180 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400981 5.660123 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959261 3.843805 6.111068 4.205489 1.342025 22 C 1.711993 6.008941 10.154287 5.140500 5.872910 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641552 11.141223 5.201013 6.619018 25 C 7.072786 5.396003 6.623945 4.017266 2.090255 26 C 4.702402 8.717181 12.437696 6.551347 7.703732 27 C 4.977179 8.087691 11.095686 4.948864 6.754385 28 C 6.077503 9.996687 13.545182 7.479537 8.732929 29 C 6.294682 9.450827 12.318411 6.117868 7.904506 30 C 6.767070 10.331963 13.496386 7.297647 8.827532 31 C 8.191640 11.723475 14.757415 8.524326 10.067817 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270978 3.895894 7.443248 2.596929 2.072904 34 H 3.416323 2.313921 6.347230 3.356059 2.059650 35 H 4.384981 4.944195 6.934362 2.537870 5.198580 36 H 4.784390 3.888621 5.443977 3.110524 5.176051 37 H 3.821420 4.585679 7.064960 3.851812 5.940625 38 H 5.208244 4.606876 6.390208 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866797 3.475226 6.139357 4.881653 2.131617 43 H 2.446111 6.819356 11.113542 6.186074 6.699454 44 H 8.005946 6.396879 7.120182 4.610761 3.131548 45 H 4.433123 8.677430 12.667083 7.032763 7.909907 46 H 4.909747 7.483989 10.182906 4.049975 6.147756 47 H 6.775521 10.845029 14.532563 8.508624 9.613455 48 H 7.118558 9.938814 12.446164 6.288818 8.243879 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961695 2.254286 0.000000 9 N 7.613556 10.717789 12.704524 0.000000 10 C 3.235826 2.974533 4.501509 10.399037 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588018 2.428959 3.609080 10.453653 1.547259 13 C 4.676166 3.424827 4.416697 11.841538 1.535095 14 C 3.026053 5.383571 7.029997 10.099492 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525232 4.317761 4.702991 12.939802 2.577683 17 C 5.504730 3.703607 4.731824 12.237005 2.548759 18 C 1.377612 5.989430 7.754269 6.865815 4.444630 19 C 6.855704 5.240297 5.255673 14.236517 3.867899 20 C 6.839809 4.733161 5.278843 13.590116 3.844845 21 C 6.058159 2.198942 1.324473 12.296538 3.606686 22 C 2.315172 6.471037 7.940647 7.774610 4.816443 23 C 7.399810 5.388301 5.502411 14.509314 4.332995 24 C 2.454827 6.710408 8.605276 5.395752 5.557505 25 C 6.398179 1.323693 1.353545 11.752758 4.127464 26 C 3.746105 7.844097 9.620881 4.833157 6.830044 27 C 2.830775 6.578350 8.656273 4.833733 5.641978 28 C 4.880665 8.714304 10.557627 3.511189 7.934392 29 C 4.216428 7.589542 9.682851 3.511438 6.933412 30 C 5.073958 8.604874 10.590821 2.591975 7.984600 31 C 6.468517 9.740825 11.732085 1.163403 9.303502 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968747 2.734494 4.159891 9.481151 2.160950 34 H 4.073046 3.303543 3.919835 11.137689 2.194402 35 H 2.799422 5.293306 7.178513 9.319606 2.833969 36 H 4.064468 5.510482 6.986906 11.066650 2.768336 37 H 3.257078 6.387256 7.988586 10.134637 3.502392 38 H 3.793045 1.917695 4.052203 9.744851 1.934180 39 H 5.279635 3.545859 4.959918 11.538313 2.710563 40 H 7.586502 6.078247 5.814402 15.074213 4.730544 41 H 7.581766 5.306427 5.862086 14.000443 4.714285 42 H 6.411714 3.228129 2.153186 12.902587 4.016869 43 H 3.359291 7.332815 8.684252 7.746475 5.836371 44 H 7.099481 2.103222 2.150451 11.912677 4.961054 45 H 4.111196 8.214940 9.827216 5.633539 7.107911 46 H 2.449448 5.890365 8.050160 5.652385 4.881800 47 H 5.847229 9.636932 11.397923 3.494361 8.904529 48 H 4.844672 7.767402 9.924362 3.495017 7.272375 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585992 6.197330 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583415 7.054606 5.333731 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688991 8.337941 6.626010 4.732209 27 C 5.223899 5.877221 7.086953 5.359079 4.123815 28 C 7.366373 7.826528 9.445902 7.698091 5.979929 29 C 6.586788 7.142443 8.357157 6.633810 5.509512 30 C 7.548998 8.030368 9.460039 7.706637 6.310262 31 C 8.923411 9.354782 10.760568 9.011834 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608219 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626193 43 H 4.947976 5.465538 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835294 8.594915 6.947819 4.863973 46 H 4.570997 5.313943 6.256726 4.578257 3.716738 47 H 8.305869 8.710980 10.422553 8.681294 6.876334 48 H 7.049164 7.596783 8.616403 6.950421 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309081 6.827804 4.543885 4.997721 22 C 6.662683 7.301185 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809833 1.470284 9.276093 9.178013 25 C 4.912315 4.342184 7.250778 5.585274 5.076636 26 C 9.127106 9.158255 2.511239 10.494063 10.524940 27 C 8.141665 7.607460 2.482774 9.440383 8.975653 28 C 10.326689 10.156567 3.780616 11.685562 11.535627 29 C 9.463144 8.776833 3.762802 10.745064 10.134850 30 C 10.483387 9.991467 4.273868 11.805617 11.364487 31 C 11.830082 11.210608 5.702421 13.137786 12.573780 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632069 5.471891 5.749143 34 H 2.893271 4.122076 4.798586 4.169404 5.116594 35 H 4.550980 3.846255 4.098335 5.569156 4.994354 36 H 3.348034 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715221 4.803167 7.102706 4.405632 5.371479 43 H 7.581470 8.341005 2.220580 8.923394 9.593664 44 H 5.798615 4.892379 7.953325 6.368243 5.533439 45 H 9.240194 9.540824 2.745885 10.611493 10.883330 46 H 7.392153 6.661585 2.670899 8.643599 8.015178 47 H 11.250884 11.180214 4.655768 12.619482 12.558917 48 H 9.811403 8.868680 4.630109 11.037435 10.191877 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823641 2.538608 9.812089 0.000000 25 C 2.091004 7.662907 5.632883 7.947050 0.000000 26 C 8.830078 3.025595 11.106150 1.403782 9.024596 27 C 8.033612 3.778126 9.784120 1.403217 7.808634 28 C 9.876283 4.409580 12.213754 2.425957 9.857690 29 C 9.168228 4.960033 11.019569 2.426841 8.752849 30 C 10.034882 5.219180 12.180255 2.803777 9.738303 31 C 11.263804 6.624105 13.452014 4.232348 10.818193 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824866 6.132031 4.664027 3.871289 34 H 2.646796 4.614959 5.108078 6.065520 4.137734 35 H 6.410640 4.871332 5.727620 4.901474 6.527762 36 H 6.153623 5.781525 4.316182 6.398547 6.582318 37 H 7.009713 4.634094 5.932930 5.355592 7.593208 38 H 3.677139 5.671141 5.124485 5.635222 3.138936 39 H 4.687764 7.285966 3.372922 7.434891 4.276760 40 H 5.058223 8.515229 2.162735 9.990029 6.336397 41 H 5.779345 9.439990 2.145526 9.850677 5.539497 42 H 1.081145 6.945168 5.175803 8.213276 3.150622 43 H 7.614982 1.080595 9.826208 2.948836 8.471448 44 H 3.136753 8.480555 6.223362 8.508602 1.081491 45 H 8.948262 2.727843 11.342767 2.165836 9.368814 46 H 7.467863 4.044525 8.888563 2.147345 7.142487 47 H 10.706123 5.068219 13.198763 3.408811 10.746302 48 H 9.523203 5.902198 11.179723 3.409988 8.888093 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708895 5.020636 6.821949 6.255285 7.063196 34 H 7.066273 6.558307 8.293725 7.864157 8.652217 35 H 6.255154 4.669613 7.192835 5.859447 7.028245 36 H 7.706676 6.350807 8.763925 7.593279 8.719438 37 H 6.541381 5.516096 7.632995 6.770970 7.737929 38 H 6.935027 5.329332 7.797756 6.404646 7.571097 39 H 8.812797 7.054098 9.703373 8.131140 9.404827 40 H 11.149471 10.262013 12.389703 11.594138 12.599197 41 H 11.223874 9.516804 12.161592 10.598438 11.881930 42 H 9.152440 8.580906 10.278433 9.771229 10.565886 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583567 8.222426 10.304545 9.046174 10.061712 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383001 3.251865 0.000000 34 H 10.015412 2.606351 1.778875 0.000000 35 H 8.269184 3.059450 4.266359 4.749417 0.000000 36 H 9.998145 2.496823 4.716715 4.527012 1.776029 37 H 9.045553 2.473856 4.854833 4.877627 1.774130 38 H 8.740994 4.034335 2.601022 3.460932 3.492715 39 H 10.555325 4.319347 4.530198 4.581150 3.546232 40 H 13.958047 4.494156 6.149628 4.650795 6.438171 41 H 13.028376 5.806308 6.602088 6.116052 5.556429 42 H 11.840627 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667213 5.397807 5.926900 44 H 11.045059 6.969109 4.766342 5.189957 7.122297 45 H 4.580832 6.844877 5.867816 7.052001 6.736332 46 H 4.596554 5.573830 4.583498 6.086251 3.783237 47 H 2.676188 8.956407 7.685633 9.113505 8.221660 48 H 2.676179 8.048934 6.776328 8.410610 6.060050 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931212 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357773 4.701715 43 H 6.815417 5.592399 6.667599 8.347271 9.354876 44 H 7.266356 8.338940 3.662966 4.661073 7.154618 45 H 8.031797 6.782201 7.433310 9.307387 11.178179 46 H 5.501002 4.869521 4.466287 6.052964 9.516974 47 H 9.758068 8.562484 8.810638 10.753754 13.285686 48 H 7.826446 7.161927 6.521101 8.117829 11.943948 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610392 0.000000 44 H 5.807098 4.167826 9.291365 0.000000 45 H 11.654803 9.148470 2.249659 10.009517 0.000000 46 H 8.508395 8.075657 4.798841 7.533074 4.298456 47 H 13.207269 11.061214 4.700573 11.198696 2.451503 48 H 10.550668 10.212829 6.348173 9.066652 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007373576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000457 -0.000003147 -0.000002077 2 9 0.000000301 -0.000002317 -0.000000758 3 9 -0.000000204 0.000001414 -0.000000227 4 8 -0.000000216 0.000001525 0.000000606 5 7 -0.000000052 -0.000000911 0.000002922 6 7 0.000000123 -0.000000229 -0.000001346 7 7 -0.000000239 0.000000262 0.000003864 8 7 -0.000000171 -0.000001048 0.000005338 9 7 -0.000000292 0.000002437 -0.000000018 10 6 -0.000000065 0.000000061 0.000000133 11 6 0.000000056 -0.000000355 -0.000001696 12 6 0.000000085 -0.000001313 0.000001315 13 6 -0.000000102 0.000000394 -0.000000029 14 6 -0.000000025 0.000001096 -0.000002856 15 6 0.000000195 -0.000001076 -0.000001675 16 6 0.000000175 -0.000000750 -0.000000503 17 6 -0.000000177 0.000001978 0.000000444 18 6 0.000000185 -0.000001177 -0.000001470 19 6 0.000000085 -0.000000486 -0.000000459 20 6 -0.000000274 0.000002358 0.000000233 21 6 0.000000244 -0.000002061 0.000003842 22 6 0.000000426 -0.000002828 -0.000001877 23 6 -0.000000131 0.000001094 -0.000000120 24 6 0.000000111 -0.000000449 -0.000001153 25 6 -0.000000108 0.000000245 0.000005003 26 6 0.000000178 -0.000001351 -0.000001309 27 6 -0.000000130 0.000001209 -0.000000706 28 6 0.000000096 -0.000000627 -0.000000963 29 6 -0.000000238 0.000001968 -0.000000458 30 6 -0.000000104 0.000001054 -0.000000561 31 6 -0.000000185 0.000001816 -0.000000281 32 1 0.000000262 -0.000001359 -0.000002128 33 1 0.000000110 -0.000001498 0.000001434 34 1 0.000000285 -0.000002494 0.000000866 35 1 -0.000000158 0.000002067 -0.000002440 36 1 -0.000000071 0.000001575 -0.000002908 37 1 0.000000072 0.000000715 -0.000004103 38 1 -0.000000224 0.000001524 0.000001773 39 1 -0.000000394 0.000002936 0.000000644 40 1 0.000000199 -0.000001451 -0.000000822 41 1 -0.000000460 0.000003569 0.000000522 42 1 0.000000227 -0.000003003 0.000003429 43 1 0.000000527 -0.000003815 -0.000002019 44 1 -0.000000393 0.000001218 0.000006065 45 1 0.000000386 -0.000002643 -0.000001608 46 1 -0.000000200 0.000001929 -0.000000651 47 1 0.000000208 -0.000001328 -0.000001086 48 1 -0.000000382 0.000003269 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 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 23 24 25 26 27 28 66 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00224 0.00303 0.00335 0.00484 Eigenvalues --- 0.00519 0.00986 0.01168 0.01380 0.01496 Eigenvalues --- 0.01787 0.01832 0.01937 0.02042 0.02065 Eigenvalues --- 0.02128 0.02140 0.02153 0.02165 0.02174 Eigenvalues --- 0.02184 0.02187 0.02201 0.02222 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02440 Eigenvalues --- 0.02504 0.02543 0.02792 0.02971 0.03858 Eigenvalues --- 0.04788 0.04916 0.05200 0.05567 0.05597 Eigenvalues --- 0.05688 0.05832 0.05901 0.06265 0.06587 Eigenvalues --- 0.07018 0.08037 0.08866 0.09336 0.12343 Eigenvalues --- 0.13684 0.14616 0.15282 0.15956 0.15991 Eigenvalues --- 0.16003 0.16004 0.16010 0.16017 0.16048 Eigenvalues --- 0.16057 0.16108 0.16417 0.16882 0.17344 Eigenvalues --- 0.17892 0.18635 0.19950 0.20806 0.22088 Eigenvalues --- 0.22581 0.22722 0.23074 0.23624 0.24044 Eigenvalues --- 0.24197 0.24243 0.24681 0.24945 0.25037 Eigenvalues --- 0.25069 0.25746 0.25863 0.26431 0.27052 Eigenvalues --- 0.27712 0.28459 0.29405 0.30615 0.31676 Eigenvalues --- 0.32429 0.33334 0.33726 0.34447 0.34490 Eigenvalues --- 0.34534 0.34596 0.34748 0.34864 0.35165 Eigenvalues --- 0.35402 0.35447 0.35454 0.35494 0.35507 Eigenvalues --- 0.35542 0.35619 0.35919 0.36078 0.36365 Eigenvalues --- 0.38267 0.41154 0.41300 0.42230 0.42543 Eigenvalues --- 0.43002 0.43558 0.44365 0.45540 0.46315 Eigenvalues --- 0.46434 0.46941 0.47286 0.47591 0.47860 Eigenvalues --- 0.48013 0.48578 0.49854 0.50769 0.51998 Eigenvalues --- 0.53070 0.54683 0.56131 0.56864 0.61164 Eigenvalues --- 0.64437 0.67121 1.27407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.33673817D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.69315735D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 -0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 -0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 -0.00000 -0.00000 -0.72532 D7 1.39714 0.00000 0.00000 -0.00000 -0.00000 1.39714 D8 3.11390 0.00000 0.00000 0.00000 0.00000 3.11391 D9 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 0.00000 0.00000 -0.98134 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0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00000 0.00000 0.00000 -0.92419 D31 1.24686 0.00000 0.00000 0.00001 0.00001 1.24686 D32 -2.98857 0.00000 0.00000 0.00000 0.00000 -2.98856 D33 -2.99430 0.00000 0.00000 0.00000 0.00000 -2.99430 D34 -0.82326 0.00000 0.00000 0.00001 0.00001 -0.82325 D35 1.22451 0.00000 0.00000 0.00000 0.00000 1.22451 D36 1.17201 0.00000 0.00000 0.00000 0.00000 1.17201 D37 -2.94013 0.00000 0.00000 0.00000 0.00000 -2.94012 D38 -0.89236 -0.00000 0.00000 0.00000 0.00000 -0.89236 D39 1.15754 0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04731 -0.00000 0.00000 0.00000 0.00000 0.04731 D50 1.12370 0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 0.00000 0.00000 0.00000 0.00000 -0.98915 D53 2.15745 -0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06327 D57 -1.07246 -0.00000 0.00000 0.00000 0.00000 -1.07246 D58 3.10748 -0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 -0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92769 0.00000 0.00000 0.00001 0.00001 1.92770 D64 -1.24523 0.00000 0.00000 0.00001 0.00001 -1.24522 D65 -2.17225 0.00000 0.00000 0.00001 0.00001 -2.17224 D66 0.93801 0.00000 0.00000 0.00001 0.00001 0.93802 D67 -0.11003 0.00000 0.00000 0.00001 0.00001 -0.11002 D68 3.00023 0.00000 0.00000 0.00001 0.00001 3.00024 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D87 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11820 -0.00000 0.00000 -0.00001 -0.00001 -3.11821 D90 0.02374 -0.00000 0.00000 -0.00001 -0.00001 0.02373 D91 0.02247 -0.00000 0.00000 -0.00001 -0.00001 0.02247 D92 -3.11877 0.00000 0.00000 -0.00001 -0.00001 -3.11878 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D103 0.00038 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.619545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714525 2.562688 2 9 0 -3.569184 -1.142768 1.731906 3 9 0 -7.010349 -1.112170 -1.438195 4 8 0 -0.873562 0.290274 -1.258485 5 7 0 -2.130711 2.040707 0.730755 6 7 0 1.550276 -1.017724 0.229853 7 7 0 -1.823379 2.743140 -0.382137 8 7 0 -3.484777 3.761555 0.751173 9 7 0 8.660965 0.929670 -1.670669 10 6 0 -1.561303 -0.209815 -0.138805 11 6 0 -0.886715 -1.562267 0.256163 12 6 0 -1.438142 0.801587 1.025629 13 6 0 -3.038212 -0.457602 -0.476238 14 6 0 -0.805311 -2.513694 -0.940752 15 6 0 0.478423 -1.383341 0.866197 16 6 0 -3.968979 -0.907491 0.461855 17 6 0 -3.519368 -0.242475 -1.770089 18 6 0 2.652167 -0.968561 1.055221 19 6 0 -5.304171 -1.134881 0.170777 20 6 0 -4.851008 -0.456597 -2.113588 21 6 0 -3.122138 2.659641 1.390317 22 6 0 2.404215 -1.316049 2.361005 23 6 0 -5.722421 -0.899775 -1.130724 24 6 0 3.948876 -0.565543 0.491434 25 6 0 -2.665700 3.762725 -0.326415 26 6 0 5.113798 -0.522432 1.273548 27 6 0 4.033876 -0.212352 -0.863944 28 6 0 6.325753 -0.139166 0.723662 29 6 0 5.240884 0.172543 -1.425727 30 6 0 6.396820 0.211576 -0.633209 31 6 0 7.644695 0.607342 -1.205045 32 1 0 -1.527030 -2.012011 1.020940 33 1 0 -0.380150 1.026609 1.182497 34 1 0 -1.859319 0.401271 1.947618 35 1 0 -0.152186 -2.100507 -1.710764 36 1 0 -1.796841 -2.677955 -1.370262 37 1 0 -0.403921 -3.479709 -0.623580 38 1 0 -1.072265 1.245536 -1.315176 39 1 0 -2.815629 0.095730 -2.522176 40 1 0 -5.989073 -1.482686 0.934835 41 1 0 -5.210885 -0.286103 -3.121960 42 1 0 -3.535525 2.282934 2.315562 43 1 0 3.087326 -1.361067 3.197078 44 1 0 -2.680008 4.529057 -1.089405 45 1 0 5.080876 -0.791408 2.324029 46 1 0 3.135445 -0.244083 -1.469710 47 1 0 7.219357 -0.110039 1.337874 48 1 0 5.294603 0.443714 -2.474782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753070 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075914 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336728 8.722132 3.130655 4.811920 7 N 5.930665 4.755764 6.548536 2.772488 1.351441 8 N 7.156473 5.002135 6.401265 4.786122 2.189802 9 N 9.352683 12.862700 15.805481 9.564827 11.111324 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672589 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372189 4.139045 2.420111 2.919235 14 C 3.916175 4.081853 6.380769 2.822738 5.029233 15 C 1.749953 4.146136 7.839991 3.023760 4.306974 16 C 5.229508 1.352117 3.591937 3.738426 3.484739 17 C 6.259410 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260468 9.980078 4.400985 5.660114 19 C 6.536696 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661205 21 C 5.959268 3.843807 6.111074 4.205490 1.342024 22 C 1.711993 6.008934 10.154285 5.140507 5.872911 23 C 7.497786 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641543 11.141224 5.201014 6.619003 25 C 7.072797 5.396001 6.623944 4.017266 2.090255 26 C 4.702402 8.717171 12.437695 6.551347 7.703714 27 C 4.977179 8.087684 11.095689 4.948862 6.754367 28 C 6.077503 9.996676 13.545182 7.479535 8.732908 29 C 6.294682 9.450819 12.318415 6.117865 7.904484 30 C 6.767070 10.331953 13.496388 7.297645 8.827508 31 C 8.191640 11.723465 14.757417 8.524323 10.067791 32 H 2.767164 2.330547 6.076499 3.305045 4.107696 33 H 3.270991 3.895893 7.443248 2.596929 2.072904 34 H 3.416328 2.313920 6.347231 3.356059 2.059650 35 H 4.384977 4.944200 6.934371 2.537868 5.198580 36 H 4.784386 3.888630 5.443984 3.110519 5.176052 37 H 3.821412 4.585684 7.064964 3.851810 5.940625 38 H 5.208254 4.606876 6.390207 0.977354 2.436891 39 H 6.469721 4.494322 4.497744 2.325164 3.851442 40 H 6.938228 2.570356 2.609897 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755746 5.453891 42 H 5.866801 3.475231 6.139367 4.881655 2.131617 43 H 2.446111 6.819349 11.113539 6.186082 6.699458 44 H 8.005958 6.396877 7.120179 4.610761 3.131548 45 H 4.433123 8.677419 12.667081 7.032765 7.909892 46 H 4.909747 7.483984 10.182912 4.049973 6.147740 47 H 6.775521 10.845018 14.532562 8.508623 9.613432 48 H 7.118558 9.938806 12.446169 6.288814 8.243855 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613556 10.717763 12.704485 0.000000 10 C 3.235823 2.974531 4.501510 10.399029 0.000000 11 C 2.497227 4.452111 5.944581 10.053886 1.562112 12 C 3.588007 2.428959 3.609079 10.453631 1.547259 13 C 4.676165 3.424824 4.416701 11.841534 1.535095 14 C 3.026058 5.383568 7.030000 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873540 2.558842 16 C 5.525229 4.317758 4.702994 12.939796 2.577683 17 C 5.504731 3.703604 4.731830 12.237006 2.548759 18 C 1.377612 5.989426 7.754259 6.865815 4.444629 19 C 6.855702 5.240293 5.255677 14.236513 3.867899 20 C 6.839811 4.733157 5.278850 13.590119 3.844845 21 C 6.058147 2.198941 1.324473 12.296502 3.606688 22 C 2.315172 6.471043 7.940646 7.774610 4.816445 23 C 7.399811 5.388297 5.502417 14.509315 4.332995 24 C 2.454827 6.710397 8.605257 5.395752 5.557501 25 C 6.398170 1.323693 1.353545 11.752725 4.127464 26 C 3.746105 7.844085 9.620858 4.833157 6.830040 27 C 2.830775 6.578335 8.656251 4.833733 5.641973 28 C 4.880665 8.714288 10.557598 3.511189 7.934387 29 C 4.216428 7.589522 9.682823 3.511438 6.933406 30 C 5.073958 8.604854 10.590790 2.591975 7.984594 31 C 6.468517 9.740802 11.732050 1.163403 9.303495 32 H 3.329300 4.966680 6.102427 10.940453 2.143384 33 H 2.968733 2.734496 4.159889 9.481125 2.160950 34 H 4.073034 3.303543 3.919835 11.137665 2.194402 35 H 2.799426 5.293302 7.178515 9.319614 2.833970 36 H 4.064471 5.510478 6.986910 11.066658 2.768335 37 H 3.257085 6.387253 7.988588 10.134653 3.502392 38 H 3.793044 1.917694 4.052205 9.744840 1.934180 39 H 5.279637 3.545858 4.959924 11.538316 2.710563 40 H 7.586499 6.078242 5.814404 15.074208 4.730544 41 H 7.581769 5.306424 5.862094 14.000450 4.714285 42 H 6.411700 3.228129 2.153186 12.902547 4.016873 43 H 3.359291 7.332825 8.684253 7.746476 5.836373 44 H 7.099474 2.103222 2.150451 11.912646 4.961053 45 H 4.111196 8.214931 9.827195 5.633538 7.107908 46 H 2.449448 5.890351 8.050142 5.652385 4.881795 47 H 5.847229 9.636915 11.397892 3.494361 8.904523 48 H 4.844671 7.767379 9.924332 3.495017 7.272369 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922795 18 C 3.676230 4.457009 5.914969 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175825 21 C 4.909982 2.534010 3.634319 6.129026 5.439158 22 C 3.914231 4.585992 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583402 7.054604 5.333736 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688976 8.337938 6.626016 4.732209 27 C 5.223899 5.877205 7.086952 5.359085 4.123815 28 C 7.366373 7.826510 9.445898 7.698098 5.979929 29 C 6.586788 7.142425 8.357155 6.633818 5.509512 30 C 7.548999 8.030348 9.460035 7.706644 6.310262 31 C 8.923412 9.354761 10.760565 9.011842 7.720642 32 H 1.094147 2.815006 2.634654 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828874 4.236818 3.133584 35 H 2.167495 4.190905 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608226 6.468623 41 H 5.633716 5.711318 3.427793 5.397121 7.034028 42 H 5.103224 2.873557 3.943603 6.408220 5.626189 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982587 45 H 6.362581 6.835282 8.594912 6.947824 4.863973 46 H 4.570997 5.313929 6.256725 4.578262 3.716737 47 H 8.305869 8.710962 10.422549 8.681301 6.876334 48 H 7.049164 7.596763 8.616400 6.950429 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826230 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160950 2.425645 0.000000 21 C 3.782012 4.309088 6.827791 4.543890 4.997728 22 C 6.662680 7.301187 1.373790 8.015556 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925291 7.809835 1.470284 9.276090 9.178016 25 C 4.912314 4.342185 7.250772 5.585273 5.076636 26 C 9.127100 9.158255 2.511239 10.494058 10.524941 27 C 8.141662 7.607463 2.482774 9.440382 8.975657 28 C 10.326683 10.156567 3.780616 11.685557 11.535629 29 C 9.463140 8.776835 3.762802 10.745062 10.134854 30 C 10.483381 9.991468 4.273868 11.805614 11.364490 31 C 11.830076 11.210609 5.702421 13.137783 12.573783 32 H 2.737820 3.858822 4.307627 3.969751 4.826325 33 H 4.140020 4.492552 3.632059 5.471891 5.749143 34 H 2.893271 4.122076 4.798575 4.169404 5.116594 35 H 4.550986 3.846260 4.098337 5.569163 4.994361 36 H 3.348042 3.009738 5.347772 4.130041 3.849013 37 H 4.528147 4.636828 4.296966 5.490143 5.579957 38 H 4.022974 2.899903 4.938866 5.077742 4.220619 39 H 3.352777 1.084096 6.620218 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929848 3.401653 1.084155 42 H 3.715229 4.803176 7.102690 4.405641 5.371490 43 H 7.581466 8.341007 2.220580 8.923389 9.593665 44 H 5.798613 4.892379 7.953321 6.368240 5.533438 45 H 9.240187 9.540824 2.745885 10.611488 10.883330 46 H 7.392151 6.661588 2.670899 8.643600 8.015184 47 H 11.250876 11.180214 4.655769 12.619476 12.558918 48 H 9.811399 8.868683 4.630109 11.037434 10.191882 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078047 8.854811 0.000000 24 C 7.823621 2.538608 9.812089 0.000000 25 C 2.091004 7.662911 5.632883 7.947037 0.000000 26 C 8.830054 3.025595 11.106149 1.403782 9.024579 27 C 8.033590 3.778126 9.784122 1.403217 7.808616 28 C 9.876254 4.409581 12.213753 2.425957 9.857668 29 C 9.168200 4.960033 11.019571 2.426841 8.752826 30 C 10.034851 5.219181 12.180256 2.803777 9.738277 31 C 11.263770 6.624105 13.452015 4.232348 10.818163 32 H 4.950267 4.211274 4.844381 5.688427 6.038171 33 H 3.198199 3.824869 6.132031 4.664010 3.871289 34 H 2.646796 4.614955 5.108078 6.065504 4.137734 35 H 6.410642 4.871331 5.727628 4.901479 6.527761 36 H 6.153628 5.781524 4.316188 6.398551 6.582317 37 H 7.009715 4.634092 5.932933 5.355601 7.593208 38 H 3.677141 5.671150 5.124484 5.635220 3.138936 39 H 4.687770 7.285970 3.372922 7.434895 4.276762 40 H 5.058226 8.515223 2.162735 9.990024 6.336395 41 H 5.779353 9.439992 2.145526 9.850682 5.539499 42 H 1.081145 6.945161 5.175813 8.213253 3.150622 43 H 7.614980 1.080595 9.826205 2.948837 8.471455 44 H 3.136753 8.480562 6.223359 8.508590 1.081491 45 H 8.948240 2.727843 11.342764 2.165836 9.368800 46 H 7.467845 4.044525 8.888567 2.147345 7.142472 47 H 10.706092 5.068219 13.198761 3.408811 10.746279 48 H 9.523175 5.902198 11.179726 3.409988 8.888067 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078498 7.520846 8.394519 33 H 5.708878 5.020615 6.821927 6.255261 7.063172 34 H 7.066255 6.558289 8.293705 7.864137 8.652195 35 H 6.255159 4.669619 7.192842 5.859454 7.028252 36 H 7.706681 6.350812 8.763932 7.593286 8.719445 37 H 6.541392 5.516107 7.633008 6.770983 7.737943 38 H 6.935025 5.329326 7.797751 6.404638 7.571089 39 H 8.812801 7.054103 9.703376 8.131144 9.404831 40 H 11.149464 10.262010 12.389696 11.594135 12.599192 41 H 11.223877 9.516810 12.161596 10.598445 11.881936 42 H 9.152412 8.580882 10.278400 9.771200 10.565853 43 H 2.917167 4.325206 4.254202 5.325419 5.300665 44 H 9.583553 8.222410 10.304525 9.046152 10.061688 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382975 3.251869 0.000000 34 H 10.015389 2.606354 1.778875 0.000000 35 H 8.269192 3.059450 4.266355 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527015 1.776029 37 H 9.045568 2.473855 4.854831 4.877628 1.774130 38 H 8.740984 4.034335 2.601023 3.460933 3.492713 39 H 10.555329 4.319344 4.530198 4.581150 3.546235 40 H 13.958042 4.494155 6.149627 4.650795 6.438179 41 H 13.028382 5.806304 6.602088 6.116052 5.556436 42 H 11.840590 4.914942 3.580304 2.546705 6.846375 43 H 6.634977 5.143111 4.667218 5.397804 5.926898 44 H 11.045031 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867801 7.051984 6.736337 46 H 4.596554 5.573830 4.583478 6.086236 3.783244 47 H 2.676188 8.956408 7.685612 9.113484 8.221666 48 H 2.676179 8.048934 6.776303 8.410590 6.060057 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931222 6.132755 6.056463 4.951067 0.000000 41 H 4.521626 6.288714 4.768497 2.498557 4.300578 42 H 6.420183 7.187041 4.508448 5.357781 4.701724 43 H 6.815415 5.592396 6.667609 8.347276 9.354868 44 H 7.266353 8.338939 3.662966 4.661074 7.154615 45 H 8.031802 6.782210 7.433310 9.307391 11.178171 46 H 5.501006 4.869531 4.466281 6.052969 9.516974 47 H 9.758075 8.562497 8.810633 10.753757 13.285678 48 H 7.826453 7.161940 6.521090 8.117833 11.943947 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485519 7.610386 0.000000 44 H 5.807098 4.167826 9.291375 0.000000 45 H 11.654805 9.148443 2.249660 10.009506 0.000000 46 H 8.508403 8.075638 4.798841 7.533059 4.298456 47 H 13.207273 11.061179 4.700573 11.198675 2.451502 48 H 10.550676 10.212800 6.348173 9.066627 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010045483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003144 -0.000002091 2 9 0.000000321 -0.000002336 -0.000000731 3 9 -0.000000091 0.000001424 -0.000000205 4 8 -0.000000176 0.000001449 0.000000613 5 7 0.000000073 -0.000001138 0.000002943 6 7 0.000000008 -0.000000243 -0.000001370 7 7 -0.000000126 0.000000484 0.000003668 8 7 0.000000031 -0.000001188 0.000005182 9 7 -0.000000280 0.000002428 -0.000000027 10 6 0.000000043 0.000000110 0.000000015 11 6 0.000000180 -0.000000434 -0.000001651 12 6 0.000000147 -0.000001402 0.000001294 13 6 0.000000023 0.000000438 0.000000079 14 6 -0.000000020 0.000001102 -0.000002844 15 6 0.000000186 -0.000001037 -0.000001697 16 6 0.000000037 -0.000000789 -0.000000372 17 6 -0.000000349 0.000002000 0.000000199 18 6 0.000000227 -0.000001230 -0.000001466 19 6 0.000000049 -0.000000482 -0.000000543 20 6 -0.000000290 0.000002339 0.000000306 21 6 -0.000000088 -0.000001685 0.000003831 22 6 0.000000383 -0.000002782 -0.000001828 23 6 -0.000000151 0.000001086 -0.000000157 24 6 0.000000094 -0.000000436 -0.000001181 25 6 -0.000000340 0.000000271 0.000005236 26 6 0.000000246 -0.000001349 -0.000001259 27 6 -0.000000108 0.000001232 -0.000000748 28 6 0.000000143 -0.000000596 -0.000001081 29 6 -0.000000153 0.000001984 -0.000000415 30 6 -0.000000086 0.000001045 -0.000000575 31 6 -0.000000302 0.000001788 -0.000000220 32 1 0.000000217 -0.000001340 -0.000002127 33 1 0.000000155 -0.000001504 0.000001429 34 1 0.000000243 -0.000002524 0.000000913 35 1 -0.000000155 0.000002074 -0.000002445 36 1 -0.000000092 0.000001574 -0.000002916 37 1 0.000000065 0.000000728 -0.000004098 38 1 -0.000000297 0.000001537 0.000001851 39 1 -0.000000363 0.000002958 0.000000652 40 1 0.000000218 -0.000001453 -0.000000826 41 1 -0.000000438 0.000003567 0.000000555 42 1 0.000000234 -0.000003068 0.000003454 43 1 0.000000554 -0.000003798 -0.000002009 44 1 -0.000000355 0.000001155 0.000006106 45 1 0.000000344 -0.000002660 -0.000001601 46 1 -0.000000222 0.000001930 -0.000000652 47 1 0.000000189 -0.000001342 -0.000001094 48 1 -0.000000393 0.000003253 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 67 DE= 7.32D-11 DEPred=-1.62D-12 R=-4.52D+01 Trust test=-4.52D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00244 0.00315 0.00350 0.00492 Eigenvalues --- 0.00533 0.00985 0.01162 0.01381 0.01498 Eigenvalues --- 0.01788 0.01821 0.01945 0.02042 0.02065 Eigenvalues --- 0.02128 0.02140 0.02155 0.02164 0.02174 Eigenvalues --- 0.02184 0.02187 0.02201 0.02222 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02438 Eigenvalues --- 0.02504 0.02557 0.02791 0.02973 0.03859 Eigenvalues --- 0.04782 0.04920 0.05191 0.05567 0.05598 Eigenvalues --- 0.05688 0.05824 0.05905 0.06295 0.06583 Eigenvalues --- 0.07020 0.08000 0.08864 0.09336 0.12372 Eigenvalues --- 0.13619 0.14690 0.15307 0.15955 0.15989 Eigenvalues --- 0.16003 0.16004 0.16010 0.16017 0.16040 Eigenvalues --- 0.16057 0.16109 0.16410 0.16820 0.17370 Eigenvalues --- 0.17926 0.18617 0.19873 0.20781 0.22099 Eigenvalues --- 0.22581 0.22740 0.23057 0.23653 0.24016 Eigenvalues --- 0.24189 0.24243 0.24687 0.24948 0.25039 Eigenvalues --- 0.25071 0.25749 0.25857 0.26407 0.27059 Eigenvalues --- 0.27714 0.28436 0.29403 0.30648 0.31668 Eigenvalues --- 0.32390 0.33260 0.33696 0.34445 0.34486 Eigenvalues --- 0.34532 0.34591 0.34772 0.34847 0.35188 Eigenvalues --- 0.35403 0.35453 0.35461 0.35494 0.35507 Eigenvalues --- 0.35546 0.35624 0.35919 0.36081 0.36343 Eigenvalues --- 0.38240 0.41091 0.41312 0.42234 0.42574 Eigenvalues --- 0.42993 0.43712 0.44323 0.45600 0.46239 Eigenvalues --- 0.46444 0.46908 0.47259 0.47592 0.47826 Eigenvalues --- 0.47946 0.48572 0.49830 0.50772 0.52023 Eigenvalues --- 0.53071 0.54729 0.56124 0.56936 0.61018 Eigenvalues --- 0.64424 0.67174 1.27360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.44845846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.88368566D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 0.00000 0.00000 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-0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000022 0.000004 NO Predicted change in Energy=-5.151787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714487 2.562702 2 9 0 -3.569191 -1.142778 1.731900 3 9 0 -7.010336 -1.112190 -1.438223 4 8 0 -0.873558 0.290289 -1.258470 5 7 0 -2.130730 2.040710 0.730765 6 7 0 1.550280 -1.017718 0.229857 7 7 0 -1.823388 2.743151 -0.382120 8 7 0 -3.484810 3.761547 0.751173 9 7 0 8.660975 0.929625 -1.670693 10 6 0 -1.561304 -0.209807 -0.138796 11 6 0 -0.886711 -1.562256 0.256173 12 6 0 -1.438156 0.801593 1.025642 13 6 0 -3.038209 -0.457600 -0.476238 14 6 0 -0.805304 -2.513684 -0.940740 15 6 0 0.478426 -1.383324 0.866206 16 6 0 -3.968980 -0.907498 0.461848 17 6 0 -3.519359 -0.242472 -1.770091 18 6 0 2.652171 -0.968547 1.055225 19 6 0 -5.304168 -1.134896 0.170760 20 6 0 -4.850996 -0.456600 -2.113600 21 6 0 -3.122170 2.659633 1.390317 22 6 0 2.404219 -1.316016 2.361013 23 6 0 -5.722412 -0.899788 -1.130743 24 6 0 3.948881 -0.565541 0.491431 25 6 0 -2.665719 3.762729 -0.326404 26 6 0 5.113809 -0.522453 1.273537 27 6 0 4.033876 -0.212341 -0.863945 28 6 0 6.325765 -0.139198 0.723646 29 6 0 5.240886 0.172543 -1.425732 30 6 0 6.396828 0.211554 -0.633222 31 6 0 7.644704 0.607307 -1.205063 32 1 0 -1.527025 -2.012002 1.020951 33 1 0 -0.380166 1.026621 1.182517 34 1 0 -1.859337 0.401273 1.947626 35 1 0 -0.152181 -2.100495 -1.710753 36 1 0 -1.796834 -2.677951 -1.370249 37 1 0 -0.403909 -3.479697 -0.623568 38 1 0 -1.072265 1.245550 -1.315158 39 1 0 -2.815618 0.095741 -2.522173 40 1 0 -5.989073 -1.482708 0.934813 41 1 0 -5.210868 -0.286105 -3.121973 42 1 0 -3.535566 2.282919 2.315555 43 1 0 3.087330 -1.361023 3.197087 44 1 0 -2.680023 4.529064 -1.089390 45 1 0 5.080892 -0.791439 2.324016 46 1 0 3.135440 -0.244055 -1.469704 47 1 0 7.219375 -0.110089 1.337852 48 1 0 5.294601 0.443722 -2.474786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.610999 4.273456 6.297563 0.000000 5 N 5.075901 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336736 8.722130 3.130653 4.811935 7 N 5.930648 4.755770 6.548544 2.772490 1.351441 8 N 7.156462 5.002135 6.401258 4.786120 2.189802 9 N 9.352683 12.862716 15.805475 9.564832 11.111364 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369640 2.392956 3.841117 12 C 3.672578 2.969965 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916181 4.081845 6.380760 2.822742 5.029233 15 C 1.749954 4.146142 7.839991 3.023755 4.306976 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260479 9.980078 4.400979 5.660127 19 C 6.536703 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661203 21 C 5.959259 3.843805 6.111066 4.205488 1.342025 22 C 1.711993 6.008945 10.154289 5.140496 5.872911 23 C 7.497791 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641556 11.141222 5.201012 6.619025 25 C 7.072782 5.396005 6.623947 4.017266 2.090255 26 C 4.702402 8.717190 12.437698 6.551349 7.703749 27 C 4.977179 8.087691 11.095681 4.948858 6.754384 28 C 6.077503 9.996695 13.545183 7.479539 8.732947 29 C 6.294682 9.450829 12.318406 6.117864 7.904507 30 C 6.767069 10.331967 13.496384 7.297647 8.827543 31 C 8.191640 11.723480 14.757412 8.524326 10.067828 32 H 2.767167 2.330545 6.076503 3.305045 4.107693 33 H 3.270972 3.895894 7.443248 2.596929 2.072904 34 H 3.416322 2.313922 6.347230 3.356059 2.059650 35 H 4.384982 4.944192 6.934357 2.537871 5.198581 36 H 4.784391 3.888616 5.443972 3.110527 5.176051 37 H 3.821422 4.585677 7.064958 3.851813 5.940625 38 H 5.208239 4.606877 6.390209 0.977354 2.436889 39 H 6.469717 4.494322 4.497744 2.325164 3.851439 40 H 6.938238 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755747 5.453889 42 H 5.866797 3.475224 6.139352 4.881651 2.131617 43 H 2.446111 6.819361 11.113545 6.186070 6.699453 44 H 8.005941 6.396881 7.120186 4.610762 3.131548 45 H 4.433122 8.677441 12.667088 7.032767 7.909930 46 H 4.909747 7.483987 10.182899 4.049964 6.147744 47 H 6.775521 10.845039 14.532566 8.508629 9.613477 48 H 7.118558 9.938813 12.446156 6.288812 8.243874 6 7 8 9 10 6 N 0.000000 7 N 5.089232 0.000000 8 N 6.961700 2.254286 0.000000 9 N 7.613556 10.717797 12.704539 0.000000 10 C 3.235828 2.974534 4.501508 10.399039 0.000000 11 C 2.497226 4.452113 5.944579 10.053885 1.562112 12 C 3.588023 2.428959 3.609080 10.453663 1.547259 13 C 4.676167 3.424829 4.416695 11.841539 1.535095 14 C 3.026051 5.383573 7.029996 10.099488 2.553919 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525233 4.317764 4.702991 12.939804 2.577683 17 C 5.504728 3.703609 4.731822 12.237003 2.548759 18 C 1.377612 5.989432 7.754275 6.865815 4.444631 19 C 6.855704 5.240300 5.255673 14.236517 3.867899 20 C 6.839808 4.733163 5.278841 13.590112 3.844845 21 C 6.058165 2.198941 1.324473 12.296553 3.606685 22 C 2.315172 6.471034 7.940649 7.774610 4.816443 23 C 7.399809 5.388304 5.502410 14.509312 4.332995 24 C 2.454827 6.710412 8.605285 5.395751 5.557507 25 C 6.398182 1.323693 1.353545 11.752769 4.127465 26 C 3.746104 7.844111 9.620903 4.833157 6.830049 27 C 2.830775 6.578346 8.656271 4.833733 5.641976 28 C 4.880665 8.714319 10.557649 3.511189 7.934397 29 C 4.216428 7.589540 9.682853 3.511437 6.933411 30 C 5.073957 8.604882 10.590834 2.591975 7.984602 31 C 6.468517 9.740833 11.732100 1.163403 9.303504 32 H 3.329300 4.966680 6.102424 10.940451 2.143384 33 H 2.968754 2.734494 4.159891 9.481163 2.160950 34 H 4.073052 3.303544 3.919835 11.137700 2.194401 35 H 2.799419 5.293307 7.178512 9.319601 2.833969 36 H 4.064466 5.510485 6.986904 11.066645 2.768336 37 H 3.257074 6.387257 7.988585 10.134630 3.502392 38 H 3.793045 1.917695 4.052203 9.744854 1.934180 39 H 5.279633 3.545860 4.959915 11.538309 2.710563 40 H 7.586502 6.078250 5.814402 15.074214 4.730544 41 H 7.581763 5.306430 5.862084 14.000437 4.714285 42 H 6.411721 3.228129 2.153186 12.902604 4.016868 43 H 3.359291 7.332811 8.684253 7.746475 5.836370 44 H 7.099483 2.103222 2.150451 11.912687 4.961054 45 H 4.111195 8.214961 9.827246 5.633539 7.107918 46 H 2.449448 5.890350 8.050147 5.652385 4.881793 47 H 5.847229 9.636952 11.397953 3.494361 8.904536 48 H 4.844672 7.767393 9.924356 3.495017 7.272372 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815224 4.491029 17 C 3.574691 3.638351 1.397083 3.634876 4.922793 18 C 3.676229 4.457022 5.914971 4.280824 2.221021 19 C 4.438903 4.407591 2.451919 4.834901 5.829559 20 C 4.749090 4.804723 2.442775 4.687730 6.175824 21 C 4.909980 2.534010 3.634312 6.129022 5.439162 22 C 3.914231 4.585993 6.197330 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178678 6.532381 24 C 4.942847 5.583423 7.054607 5.333728 3.585148 25 C 5.644442 3.478974 4.239384 6.575097 6.147343 26 C 6.174339 6.689006 8.337945 6.626004 4.732208 27 C 5.223898 5.877221 7.086950 5.359080 4.123815 28 C 7.366372 7.826542 9.445905 7.698085 5.979929 29 C 6.586788 7.142446 8.357155 6.633810 5.509512 30 C 7.548998 8.030376 9.460039 7.706633 6.310262 31 C 8.923410 9.354792 10.760569 9.011830 7.720642 32 H 1.094147 2.815002 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133591 35 H 2.167495 4.190907 3.542921 1.090969 2.748221 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787254 3.751529 39 H 3.766808 3.870739 2.131099 3.653955 4.951714 40 H 5.147910 5.092851 3.427756 5.608215 6.468627 41 H 5.633717 5.711318 3.427793 5.397118 7.034026 42 H 5.103220 2.873557 3.943592 6.408212 5.626196 43 H 4.947976 5.465538 7.199425 5.796795 3.498554 44 H 6.490816 4.462021 5.036971 7.289511 6.982585 45 H 6.362579 6.835313 8.594921 6.947810 4.863972 46 H 4.570997 5.313936 6.256719 4.578262 3.716738 47 H 8.305868 8.710998 10.422559 8.681286 6.876334 48 H 7.049164 7.596781 8.616398 6.950423 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826227 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782006 4.309078 6.827811 4.543884 4.997718 22 C 6.662686 7.301185 1.373790 8.015563 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925298 7.809832 1.470284 9.276094 9.178012 25 C 4.912316 4.342184 7.250780 5.585276 5.076637 26 C 9.127112 9.158256 2.511239 10.494068 10.524941 27 C 8.141663 7.607455 2.482774 9.440381 8.975648 28 C 10.326694 10.156567 3.780616 11.685566 11.535627 29 C 9.463143 8.776828 3.762802 10.745061 10.134844 30 C 10.483389 9.991465 4.273868 11.805618 11.364484 31 C 11.830084 11.210605 5.702421 13.137787 12.573776 32 H 2.737822 3.858827 4.307628 3.969754 4.826330 33 H 4.140020 4.492552 3.632075 5.471892 5.749143 34 H 2.893271 4.122075 4.798593 4.169404 5.116593 35 H 4.550977 3.846252 4.098333 5.569151 4.994350 36 H 3.348029 3.009738 5.347768 4.130027 3.849010 37 H 4.528141 4.636828 4.296958 5.490136 5.579954 38 H 4.022975 2.899904 4.938863 5.077744 4.220620 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657365 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715218 4.803162 7.102714 4.405628 5.371474 43 H 7.581473 8.341004 2.220580 8.923398 9.593664 44 H 5.798617 4.892381 7.953326 6.368246 5.533442 45 H 9.240202 9.540828 2.745885 10.611500 10.883333 46 H 7.392147 6.661575 2.670899 8.643594 8.015169 47 H 11.250891 11.180217 4.655768 12.619487 12.558919 48 H 9.811399 8.868672 4.630109 11.037430 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078039 8.854814 0.000000 24 C 7.823651 2.538608 9.812089 0.000000 25 C 2.091004 7.662906 5.632885 7.947056 0.000000 26 C 8.830100 3.025595 11.106153 1.403782 9.024613 27 C 8.033612 3.778126 9.784116 1.403217 7.808629 28 C 9.876305 4.409580 12.213756 2.425957 9.857708 29 C 9.168231 4.960033 11.019565 2.426841 8.752848 30 C 10.034895 5.219180 12.180254 2.803777 9.738312 31 C 11.263819 6.624104 13.452012 4.232348 10.818204 32 H 4.950262 4.211276 4.844386 5.688426 6.038170 33 H 3.198202 3.824866 6.132031 4.664036 3.871289 34 H 2.646796 4.614963 5.108078 6.065529 4.137734 35 H 6.410639 4.871332 5.727616 4.901471 6.527763 36 H 6.153621 5.781525 4.316178 6.398544 6.582319 37 H 7.009711 4.634094 5.932927 5.355587 7.593209 38 H 3.677138 5.671137 5.124485 5.635222 3.138936 39 H 4.687761 7.285963 3.372922 7.434888 4.276760 40 H 5.058222 8.515233 2.162735 9.990031 6.336400 41 H 5.779342 9.439990 2.145526 9.850674 5.539499 42 H 1.081145 6.945174 5.175798 8.213288 3.150622 43 H 7.614984 1.080595 9.826210 2.948836 8.471445 44 H 3.136752 8.480553 6.223365 8.508606 1.081491 45 H 8.948291 2.727843 11.342771 2.165836 9.368839 46 H 7.467852 4.044525 8.888556 2.147345 7.142471 47 H 10.706151 5.068219 13.198766 3.408811 10.746327 48 H 9.523199 5.902198 11.179716 3.409988 8.888084 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078496 7.520845 8.394518 33 H 5.708912 5.020637 6.821966 6.255289 7.063207 34 H 7.066289 6.558309 8.293741 7.864161 8.652227 35 H 6.255147 4.669613 7.192828 5.859446 7.028240 36 H 7.706670 6.350807 8.763919 7.593279 8.719434 37 H 6.541370 5.516098 7.632984 6.770970 7.737923 38 H 6.935033 5.329326 7.797762 6.404642 7.571098 39 H 8.812797 7.054091 9.703372 8.131133 9.404824 40 H 11.149476 10.262011 12.389708 11.594137 12.599199 41 H 11.223873 9.516797 12.161590 10.598431 11.881925 42 H 9.152464 8.580908 10.278457 9.771234 10.565902 43 H 2.917167 4.325205 4.254202 5.325419 5.300664 44 H 9.583583 8.222420 10.304562 9.046171 10.061720 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383013 3.251863 0.000000 34 H 10.015423 2.606349 1.778875 0.000000 35 H 8.269179 3.059450 4.266362 4.749417 0.000000 36 H 9.998141 2.496823 4.716716 4.527011 1.776029 37 H 9.045547 2.473856 4.854833 4.877627 1.774130 38 H 8.740996 4.034335 2.601022 3.460932 3.492716 39 H 10.555321 4.319349 4.530198 4.581149 3.546230 40 H 13.958048 4.494157 6.149628 4.650795 6.438167 41 H 13.028371 5.806310 6.602088 6.116051 5.556425 42 H 11.840644 4.914934 3.580308 2.546705 6.846369 43 H 6.634976 5.143113 4.667211 5.397810 5.926900 44 H 11.045069 6.969110 4.766342 5.189957 7.122298 45 H 4.580832 6.844875 5.867837 7.052021 6.736323 46 H 4.596554 5.573830 4.583490 6.086247 3.783243 47 H 2.676188 8.956406 7.685653 9.113525 8.221651 48 H 2.676179 8.048934 6.776328 8.410610 6.060052 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822132 0.000000 39 H 3.171468 4.712196 2.412100 0.000000 40 H 4.931206 6.132746 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420169 7.187034 4.508444 5.357769 4.701712 43 H 6.815417 5.592400 6.667594 8.347268 9.354880 44 H 7.266359 8.338941 3.662967 4.661074 7.154622 45 H 8.031789 6.782185 7.433320 9.307389 11.178187 46 H 5.501006 4.869530 4.466272 6.052954 9.516970 47 H 9.758061 8.562470 8.810648 10.753755 13.285693 48 H 7.826448 7.161930 6.521092 8.117820 11.943944 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485516 7.610398 0.000000 44 H 5.807101 4.167826 9.291360 0.000000 45 H 11.654805 9.148502 2.249659 10.009540 0.000000 46 H 8.508385 8.075649 4.798841 7.533055 4.298456 47 H 13.207269 11.061245 4.700573 11.198720 2.451503 48 H 10.550658 10.212828 6.348172 9.066641 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006132488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1450 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000439 -0.000003142 -0.000002159 2 9 0.000000305 -0.000002300 -0.000000789 3 9 -0.000000213 0.000001412 -0.000000222 4 8 -0.000000222 0.000001518 0.000000564 5 7 0.000000024 -0.000000918 0.000002914 6 7 0.000000111 -0.000000269 -0.000001313 7 7 -0.000000232 0.000000312 0.000003727 8 7 -0.000000048 -0.000001038 0.000005268 9 7 -0.000000361 0.000002416 0.000000018 10 6 -0.000000018 -0.000000019 0.000000174 11 6 0.000000076 -0.000000307 -0.000001680 12 6 0.000000087 -0.000001353 0.000001332 13 6 -0.000000059 0.000000438 -0.000000069 14 6 -0.000000025 0.000001085 -0.000002852 15 6 0.000000231 -0.000001077 -0.000001623 16 6 0.000000136 -0.000000811 -0.000000329 17 6 -0.000000234 0.000001982 0.000000359 18 6 0.000000171 -0.000001135 -0.000001492 19 6 0.000000034 -0.000000473 -0.000000533 20 6 -0.000000330 0.000002336 0.000000277 21 6 0.000000095 -0.000001982 0.000003887 22 6 0.000000433 -0.000002865 -0.000001873 23 6 -0.000000036 0.000001131 -0.000000139 24 6 0.000000085 -0.000000460 -0.000001152 25 6 -0.000000167 0.000000163 0.000005119 26 6 0.000000182 -0.000001354 -0.000001302 27 6 -0.000000130 0.000001215 -0.000000727 28 6 0.000000062 -0.000000655 -0.000000839 29 6 -0.000000341 0.000001948 -0.000000505 30 6 -0.000000185 0.000001041 -0.000000538 31 6 0.000000063 0.000001897 -0.000000405 32 1 0.000000249 -0.000001369 -0.000002131 33 1 0.000000102 -0.000001476 0.000001430 34 1 0.000000269 -0.000002499 0.000000887 35 1 -0.000000157 0.000002069 -0.000002444 36 1 -0.000000084 0.000001572 -0.000002914 37 1 0.000000071 0.000000723 -0.000004109 38 1 -0.000000216 0.000001580 0.000001759 39 1 -0.000000383 0.000002930 0.000000643 40 1 0.000000210 -0.000001449 -0.000000810 41 1 -0.000000442 0.000003572 0.000000529 42 1 0.000000227 -0.000003024 0.000003476 43 1 0.000000524 -0.000003822 -0.000002000 44 1 -0.000000386 0.000001200 0.000006063 45 1 0.000000420 -0.000002621 -0.000001606 46 1 -0.000000185 0.000001920 -0.000000646 47 1 0.000000223 -0.000001315 -0.000001071 48 1 -0.000000374 0.000003273 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000036 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 68 DE= -9.55D-12 DEPred=-5.15D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00224 0.00300 0.00345 0.00478 Eigenvalues --- 0.00521 0.00988 0.01165 0.01378 0.01496 Eigenvalues --- 0.01787 0.01839 0.01943 0.02042 0.02065 Eigenvalues --- 0.02128 0.02140 0.02152 0.02166 0.02173 Eigenvalues --- 0.02186 0.02188 0.02201 0.02223 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02444 Eigenvalues --- 0.02505 0.02556 0.02788 0.02973 0.03861 Eigenvalues --- 0.04799 0.04916 0.05220 0.05580 0.05596 Eigenvalues --- 0.05689 0.05853 0.05921 0.06282 0.06623 Eigenvalues --- 0.07055 0.08104 0.08859 0.09344 0.12313 Eigenvalues --- 0.13647 0.14493 0.15264 0.15961 0.15990 Eigenvalues --- 0.16003 0.16004 0.16011 0.16017 0.16054 Eigenvalues --- 0.16057 0.16109 0.16411 0.16964 0.17354 Eigenvalues --- 0.17886 0.18653 0.20016 0.20758 0.22080 Eigenvalues --- 0.22576 0.22702 0.23092 0.23600 0.24076 Eigenvalues --- 0.24212 0.24254 0.24689 0.24945 0.25041 Eigenvalues --- 0.25067 0.25777 0.25862 0.26426 0.27089 Eigenvalues --- 0.27729 0.28483 0.29414 0.30557 0.31681 Eigenvalues --- 0.32445 0.33314 0.33836 0.34446 0.34497 Eigenvalues --- 0.34537 0.34598 0.34850 0.34910 0.35192 Eigenvalues --- 0.35404 0.35440 0.35458 0.35495 0.35511 Eigenvalues --- 0.35541 0.35620 0.35950 0.36083 0.36411 Eigenvalues --- 0.38289 0.41285 0.41328 0.42237 0.42542 Eigenvalues --- 0.43044 0.43786 0.44447 0.45416 0.46254 Eigenvalues --- 0.46430 0.46936 0.47244 0.47593 0.47826 Eigenvalues --- 0.47910 0.48557 0.49868 0.50791 0.51989 Eigenvalues --- 0.53033 0.54744 0.56197 0.56960 0.61273 Eigenvalues --- 0.64554 0.67222 1.27612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.37048876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27077 0.72923 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 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -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 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.109859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714495 2.562696 2 9 0 -3.569189 -1.142779 1.731899 3 9 0 -7.010339 -1.112184 -1.438218 4 8 0 -0.873560 0.290289 -1.258473 5 7 0 -2.130727 2.040708 0.730767 6 7 0 1.550279 -1.017719 0.229854 7 7 0 -1.823389 2.743150 -0.382118 8 7 0 -3.484806 3.761547 0.751182 9 7 0 8.660977 0.929628 -1.670687 10 6 0 -1.561304 -0.209807 -0.138798 11 6 0 -0.886712 -1.562258 0.256168 12 6 0 -1.438153 0.801591 1.025641 13 6 0 -3.038210 -0.457599 -0.476239 14 6 0 -0.805305 -2.513683 -0.940747 15 6 0 0.478426 -1.383328 0.866202 16 6 0 -3.968980 -0.907498 0.461848 17 6 0 -3.519361 -0.242469 -1.770091 18 6 0 2.652170 -0.968550 1.055222 19 6 0 -5.304169 -1.134893 0.170763 20 6 0 -4.850999 -0.456596 -2.113598 21 6 0 -3.122165 2.659632 1.390324 22 6 0 2.404218 -1.316023 2.361010 23 6 0 -5.722414 -0.899784 -1.130740 24 6 0 3.948881 -0.565542 0.491431 25 6 0 -2.665718 3.762728 -0.326398 26 6 0 5.113803 -0.522429 1.273544 27 6 0 4.033882 -0.212363 -0.863951 28 6 0 6.325760 -0.139174 0.723654 29 6 0 5.240892 0.172521 -1.425737 30 6 0 6.396828 0.211555 -0.633220 31 6 0 7.644705 0.607310 -1.205060 32 1 0 -1.527026 -2.012005 1.020945 33 1 0 -0.380164 1.026617 1.182515 34 1 0 -1.859333 0.401270 1.947626 35 1 0 -0.152182 -2.100493 -1.710760 36 1 0 -1.796835 -2.677948 -1.370257 37 1 0 -0.403911 -3.479697 -0.623578 38 1 0 -1.072266 1.245550 -1.315160 39 1 0 -2.815621 0.095744 -2.522173 40 1 0 -5.989073 -1.482706 0.934816 41 1 0 -5.210872 -0.286099 -3.121970 42 1 0 -3.535558 2.282917 2.315562 43 1 0 3.087329 -1.361033 3.197083 44 1 0 -2.680025 4.529064 -1.089384 45 1 0 5.080881 -0.791396 2.324027 46 1 0 3.135450 -0.244094 -1.469716 47 1 0 7.219365 -0.110046 1.337866 48 1 0 5.294612 0.443683 -2.474794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611001 4.273456 6.297563 0.000000 5 N 5.075902 3.634010 6.201277 2.932834 0.000000 6 N 2.562361 5.336735 8.722131 3.130655 4.811933 7 N 5.930650 4.755768 6.548541 2.772489 1.351441 8 N 7.156462 5.002134 6.401258 4.786120 2.189802 9 N 9.352683 12.862715 15.805479 9.564834 11.111362 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672578 2.969964 6.386109 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919234 14 C 3.916181 4.081847 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980078 4.400981 5.660125 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661203 21 C 5.959258 3.843805 6.111067 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140498 5.872909 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641554 11.141223 5.201013 6.619022 25 C 7.072783 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717183 12.437696 6.551346 7.703733 27 C 4.977179 8.087694 11.095687 4.948867 6.754395 28 C 6.077502 9.996689 13.545182 7.479536 8.732932 29 C 6.294682 9.450831 12.318412 6.117872 7.904517 30 C 6.767070 10.331966 13.496386 7.297649 8.827540 31 C 8.191640 11.723479 14.757416 8.524329 10.067826 32 H 2.767166 2.330545 6.076503 3.305045 4.107693 33 H 3.270974 3.895894 7.443248 2.596929 2.072904 34 H 3.416321 2.313921 6.347231 3.356059 2.059650 35 H 4.384982 4.944194 6.934360 2.537871 5.198581 36 H 4.784391 3.888619 5.443975 3.110525 5.176051 37 H 3.821422 4.585678 7.064959 3.851813 5.940625 38 H 5.208241 4.606876 6.390208 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866795 3.475225 6.139355 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186072 6.699453 44 H 8.005943 6.396879 7.120182 4.610762 3.131548 45 H 4.433122 8.677430 12.667083 7.032760 7.909904 46 H 4.909747 7.483994 10.182908 4.049981 6.147770 47 H 6.775521 10.845031 14.532563 8.508623 9.613456 48 H 7.118558 9.938818 12.446165 6.288824 8.243893 6 7 8 9 10 6 N 0.000000 7 N 5.089232 0.000000 8 N 6.961699 2.254286 0.000000 9 N 7.613556 10.717798 12.704537 0.000000 10 C 3.235827 2.974533 4.501508 10.399040 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588021 2.428959 3.609080 10.453660 1.547259 13 C 4.676167 3.424827 4.416696 11.841540 1.535095 14 C 3.026052 5.383572 7.029997 10.099489 2.553919 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525233 4.317762 4.702990 12.939805 2.577683 17 C 5.504730 3.703607 4.731823 12.237006 2.548759 18 C 1.377612 5.989431 7.754272 6.865815 4.444631 19 C 6.855704 5.240297 5.255672 14.236519 3.867899 20 C 6.839809 4.733161 5.278842 13.590117 3.844845 21 C 6.058163 2.198942 1.324473 12.296550 3.606685 22 C 2.315172 6.471035 7.940646 7.774610 4.816442 23 C 7.399810 5.388301 5.502410 14.509315 4.332995 24 C 2.454827 6.710412 8.605281 5.395752 5.557506 25 C 6.398182 1.323693 1.353545 11.752769 4.127464 26 C 3.746105 7.844097 9.620883 4.833157 6.830044 27 C 2.830775 6.578361 8.656285 4.833733 5.641982 28 C 4.880665 8.714307 10.557631 3.511189 7.934393 29 C 4.216429 7.589554 9.682865 3.511438 6.933416 30 C 5.073958 8.604882 10.590831 2.591975 7.984602 31 C 6.468517 9.740834 11.732097 1.163403 9.303504 32 H 3.329300 4.966680 6.102424 10.940452 2.143384 33 H 2.968751 2.734494 4.159891 9.481160 2.160950 34 H 4.073049 3.303543 3.919835 11.137696 2.194402 35 H 2.799420 5.293307 7.178513 9.319603 2.833969 36 H 4.064467 5.510483 6.986905 11.066647 2.768336 37 H 3.257075 6.387256 7.988585 10.134632 3.502392 38 H 3.793047 1.917695 4.052203 9.744856 1.934180 39 H 5.279634 3.545859 4.959917 11.538314 2.710563 40 H 7.586502 6.078247 5.814401 15.074215 4.730544 41 H 7.581765 5.306428 5.862085 14.000443 4.714285 42 H 6.411717 3.228129 2.153186 12.902598 4.016869 43 H 3.359291 7.332813 8.684251 7.746475 5.836370 44 H 7.099484 2.103222 2.150451 11.912689 4.961054 45 H 4.111196 8.214936 9.827213 5.633539 7.107909 46 H 2.449449 5.890380 8.050176 5.652385 4.881805 47 H 5.847229 9.636932 11.397925 3.494361 8.904529 48 H 4.844672 7.767418 9.924380 3.495017 7.272381 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491028 17 C 3.574691 3.638351 1.397083 3.634876 4.922794 18 C 3.676229 4.457019 5.914970 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834903 5.829558 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634313 6.129023 5.439162 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942848 5.583419 7.054607 5.333729 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174340 6.688992 8.337941 6.626010 4.732208 27 C 5.223899 5.877229 7.086956 5.359076 4.123815 28 C 7.366373 7.826531 9.445902 7.698091 5.979929 29 C 6.586788 7.142452 8.357160 6.633807 5.509513 30 C 7.548998 8.030373 9.460040 7.706635 6.310262 31 C 8.923411 9.354789 10.760570 9.011832 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190907 3.542923 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147910 5.092851 3.427756 5.608217 6.468626 41 H 5.633717 5.711318 3.427793 5.397118 7.034027 42 H 5.103220 2.873557 3.943594 6.408214 5.626194 43 H 4.947976 5.465537 7.199424 5.796796 3.498554 44 H 6.490816 4.462021 5.036969 7.289510 6.982586 45 H 6.362580 6.835292 8.594914 6.947820 4.863973 46 H 4.570997 5.313954 6.256729 4.578252 3.716738 47 H 8.305869 8.710981 10.422553 8.681294 6.876334 48 H 7.049164 7.596794 8.616406 6.950417 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782007 4.309080 6.827807 4.543885 4.997720 22 C 6.662684 7.301185 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809833 1.470284 9.276094 9.178013 25 C 4.912315 4.342183 7.250779 5.585274 5.076635 26 C 9.127107 9.158254 2.511239 10.494064 10.524939 27 C 8.141667 7.607462 2.482774 9.440385 8.975654 28 C 10.326690 10.156566 3.780616 11.685563 11.535627 29 C 9.463147 8.776835 3.762802 10.745066 10.134850 30 C 10.483389 9.991468 4.273868 11.805619 11.364487 31 C 11.830084 11.210609 5.702421 13.137788 12.573780 32 H 2.737821 3.858826 4.307627 3.969754 4.826329 33 H 4.140020 4.492552 3.632072 5.471891 5.749143 34 H 2.893271 4.122076 4.798589 4.169404 5.116594 35 H 4.550979 3.846254 4.098334 5.569154 4.994353 36 H 3.348032 3.009738 5.347770 4.130030 3.849011 37 H 4.528143 4.636828 4.296960 5.490137 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715220 4.803165 7.102709 4.405630 5.371478 43 H 7.581471 8.341005 2.220580 8.923395 9.593664 44 H 5.798615 4.892379 7.953326 6.368243 5.533439 45 H 9.240193 9.540822 2.745885 10.611493 10.883328 46 H 7.392156 6.661587 2.670900 8.643602 8.015180 47 H 11.250884 11.180213 4.655768 12.619482 12.558916 48 H 9.811406 8.868683 4.630110 11.037437 10.191878 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078040 8.854813 0.000000 24 C 7.823646 2.538608 9.812089 0.000000 25 C 2.091004 7.662906 5.632883 7.947055 0.000000 26 C 8.830081 3.025595 11.106150 1.403782 9.024596 27 C 8.033624 3.778126 9.784121 1.403217 7.808646 28 C 9.876287 4.409580 12.213754 2.425958 9.857694 29 C 9.168240 4.960033 11.019570 2.426841 8.752863 30 C 10.034891 5.219180 12.180256 2.803777 9.738312 31 C 11.263815 6.624104 13.452015 4.232348 10.818204 32 H 4.950263 4.211276 4.844385 5.688426 6.038170 33 H 3.198202 3.824865 6.132031 4.664032 3.871289 34 H 2.646796 4.614959 5.108078 6.065524 4.137734 35 H 6.410640 4.871332 5.727618 4.901473 6.527762 36 H 6.153622 5.781525 4.316180 6.398546 6.582318 37 H 7.009712 4.634095 5.932929 5.355590 7.593208 38 H 3.677139 5.671139 5.124485 5.635223 3.138936 39 H 4.687763 7.285964 3.372922 7.434890 4.276760 40 H 5.058222 8.515230 2.162735 9.990030 6.336397 41 H 5.779344 9.439990 2.145526 9.850677 5.539497 42 H 1.081145 6.945169 5.175801 8.213282 3.150622 43 H 7.614981 1.080595 9.826208 2.948836 8.471446 44 H 3.136752 8.480553 6.223362 8.508606 1.081491 45 H 8.948260 2.727843 11.342766 2.165836 9.368810 46 H 7.467878 4.044526 8.888565 2.147345 7.142503 47 H 10.706125 5.068219 13.198763 3.408811 10.746303 48 H 9.523219 5.902198 11.179725 3.409988 8.888111 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708897 5.020646 6.821952 6.255295 7.063203 34 H 7.066275 6.558314 8.293728 7.864165 8.652223 35 H 6.255154 4.669609 7.192835 5.859443 7.028243 36 H 7.706676 6.350804 8.763925 7.593276 8.719436 37 H 6.541381 5.516090 7.632994 6.770964 7.737925 38 H 6.935026 5.329338 7.797757 6.404653 7.571101 39 H 8.812796 7.054099 9.703372 8.131142 9.404828 40 H 11.149472 10.262015 12.389704 11.594140 12.599199 41 H 11.223872 9.516804 12.161590 10.598439 11.881930 42 H 9.152443 8.580917 10.278438 9.771241 10.565896 43 H 2.917166 4.325205 4.254201 5.325419 5.300664 44 H 9.583568 8.222438 10.304548 9.046188 10.061721 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383009 3.251865 0.000000 34 H 10.015419 2.606350 1.778875 0.000000 35 H 8.269182 3.059450 4.266360 4.749417 0.000000 36 H 9.998143 2.496823 4.716716 4.527012 1.776029 37 H 9.045549 2.473856 4.854833 4.877627 1.774130 38 H 8.740998 4.034335 2.601022 3.460932 3.492715 39 H 10.555326 4.319348 4.530198 4.581150 3.546231 40 H 13.958048 4.494156 6.149628 4.650795 6.438169 41 H 13.028376 5.806309 6.602087 6.116052 5.556428 42 H 11.840638 4.914936 3.580307 2.546704 6.846370 43 H 6.634976 5.143113 4.667212 5.397807 5.926901 44 H 11.045070 6.969109 4.766343 5.189957 7.122298 45 H 4.580832 6.844877 5.867813 7.052000 6.736333 46 H 4.596554 5.573830 4.583511 6.086261 3.783232 47 H 2.676188 8.956407 7.685634 9.113507 8.221660 48 H 2.676179 8.048934 6.776341 8.410620 6.060045 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171467 4.712196 2.412099 0.000000 40 H 4.931209 6.132748 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420172 7.187036 4.508445 5.357772 4.701714 43 H 6.815417 5.592400 6.667597 8.347269 9.354877 44 H 7.266357 8.338941 3.662967 4.661073 7.154618 45 H 8.031798 6.782203 7.433307 9.307385 11.178179 46 H 5.500997 4.869512 4.466297 6.052967 9.516977 47 H 9.758069 8.562484 8.810637 10.753752 13.285687 48 H 7.826442 7.161918 6.521110 8.117831 11.943951 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485516 7.610393 0.000000 44 H 5.807098 4.167826 9.291362 0.000000 45 H 11.654801 9.148469 2.249658 10.009512 0.000000 46 H 8.508396 8.075671 4.798841 7.533090 4.298456 47 H 13.207268 11.061217 4.700572 11.198696 2.451503 48 H 10.550669 10.212845 6.348173 9.066671 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006231857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3353 2819. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2357 2250. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000451 -0.000003098 -0.000002149 2 9 0.000000304 -0.000002312 -0.000000770 3 9 -0.000000190 0.000001411 -0.000000222 4 8 -0.000000205 0.000001484 0.000000586 5 7 -0.000000004 -0.000001039 0.000003022 6 7 0.000000074 -0.000000241 -0.000001368 7 7 -0.000000158 0.000000331 0.000003669 8 7 -0.000000001 -0.000001159 0.000005210 9 7 -0.000000320 0.000002424 -0.000000008 10 6 -0.000000014 0.000000022 0.000000125 11 6 0.000000100 -0.000000348 -0.000001676 12 6 0.000000123 -0.000001362 0.000001301 13 6 -0.000000073 0.000000427 -0.000000032 14 6 -0.000000030 0.000001088 -0.000002858 15 6 0.000000192 -0.000001101 -0.000001615 16 6 0.000000109 -0.000000789 -0.000000395 17 6 -0.000000229 0.000001987 0.000000362 18 6 0.000000186 -0.000001171 -0.000001433 19 6 0.000000076 -0.000000476 -0.000000509 20 6 -0.000000321 0.000002340 0.000000272 21 6 0.000000057 -0.000001838 0.000003829 22 6 0.000000415 -0.000002861 -0.000001845 23 6 -0.000000084 0.000001110 -0.000000132 24 6 0.000000098 -0.000000448 -0.000001163 25 6 -0.000000287 0.000000300 0.000005215 26 6 0.000000251 -0.000001345 -0.000001285 27 6 -0.000000115 0.000001237 -0.000000777 28 6 0.000000089 -0.000000626 -0.000000998 29 6 -0.000000209 0.000001970 -0.000000424 30 6 -0.000000106 0.000001054 -0.000000565 31 6 -0.000000184 0.000001819 -0.000000279 32 1 0.000000254 -0.000001359 -0.000002132 33 1 0.000000119 -0.000001477 0.000001435 34 1 0.000000263 -0.000002500 0.000000884 35 1 -0.000000156 0.000002072 -0.000002444 36 1 -0.000000079 0.000001575 -0.000002912 37 1 0.000000069 0.000000723 -0.000004105 38 1 -0.000000235 0.000001572 0.000001785 39 1 -0.000000375 0.000002940 0.000000649 40 1 0.000000209 -0.000001453 -0.000000819 41 1 -0.000000449 0.000003572 0.000000527 42 1 0.000000236 -0.000003036 0.000003445 43 1 0.000000533 -0.000003814 -0.000002016 44 1 -0.000000367 0.000001179 0.000006071 45 1 0.000000388 -0.000002649 -0.000001600 46 1 -0.000000209 0.000001934 -0.000000644 47 1 0.000000198 -0.000001339 -0.000001082 48 1 -0.000000393 0.000003272 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 69 DE= -1.68D-11 DEPred=-6.11D-12 R= 2.75D+00 Trust test= 2.75D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00222 0.00310 0.00342 0.00504 Eigenvalues --- 0.00528 0.00984 0.01160 0.01382 0.01496 Eigenvalues --- 0.01788 0.01828 0.01940 0.02041 0.02065 Eigenvalues --- 0.02128 0.02141 0.02154 0.02165 0.02173 Eigenvalues --- 0.02185 0.02187 0.02201 0.02223 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02437 Eigenvalues --- 0.02504 0.02559 0.02811 0.02974 0.03858 Eigenvalues --- 0.04787 0.04918 0.05178 0.05570 0.05598 Eigenvalues --- 0.05688 0.05833 0.05924 0.06280 0.06596 Eigenvalues --- 0.07046 0.08017 0.08859 0.09338 0.12376 Eigenvalues --- 0.13623 0.14663 0.15277 0.15952 0.15988 Eigenvalues --- 0.16003 0.16004 0.16011 0.16016 0.16040 Eigenvalues --- 0.16057 0.16109 0.16422 0.16838 0.17361 Eigenvalues --- 0.17903 0.18615 0.19890 0.20797 0.22102 Eigenvalues --- 0.22584 0.22735 0.23059 0.23649 0.24041 Eigenvalues --- 0.24193 0.24229 0.24690 0.24945 0.25039 Eigenvalues --- 0.25075 0.25749 0.25855 0.26414 0.27064 Eigenvalues --- 0.27718 0.28464 0.29407 0.30607 0.31663 Eigenvalues --- 0.32365 0.33294 0.33758 0.34445 0.34492 Eigenvalues --- 0.34534 0.34588 0.34792 0.34858 0.35203 Eigenvalues --- 0.35402 0.35449 0.35456 0.35495 0.35507 Eigenvalues --- 0.35540 0.35619 0.35920 0.36080 0.36381 Eigenvalues --- 0.38245 0.41118 0.41311 0.42236 0.42581 Eigenvalues --- 0.42998 0.43800 0.44311 0.45543 0.46298 Eigenvalues --- 0.46420 0.46903 0.47244 0.47595 0.47834 Eigenvalues --- 0.47923 0.48557 0.49748 0.50744 0.52035 Eigenvalues --- 0.53045 0.54787 0.56155 0.56945 0.61058 Eigenvalues --- 0.64462 0.67294 1.27398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.81675532D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.19021823D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 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2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00000 0.00001 0.00001 -3.13961 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00001 -0.00001 3.13965 D112 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.014896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562700 2 9 0 -3.569187 -1.142758 1.731911 3 9 0 -7.010346 -1.112179 -1.438196 4 8 0 -0.873558 0.290264 -1.258485 5 7 0 -2.130709 2.040711 0.730740 6 7 0 1.550275 -1.017724 0.229862 7 7 0 -1.823371 2.743136 -0.382155 8 7 0 -3.484773 3.761561 0.751142 9 7 0 8.660954 0.929689 -1.670673 10 6 0 -1.561302 -0.209818 -0.138802 11 6 0 -0.886715 -1.562267 0.256175 12 6 0 -1.438142 0.801592 1.025625 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805312 -2.513703 -0.940732 15 6 0 0.478422 -1.383339 0.866208 16 6 0 -3.968980 -0.907489 0.461858 17 6 0 -3.519364 -0.242487 -1.770089 18 6 0 2.652167 -0.968561 1.055228 19 6 0 -5.304170 -1.134880 0.170779 20 6 0 -4.851004 -0.456610 -2.113590 21 6 0 -3.122138 2.659650 1.390295 22 6 0 2.404218 -1.316047 2.361013 23 6 0 -5.722418 -0.899782 -1.130724 24 6 0 3.948875 -0.565543 0.491438 25 6 0 -2.665691 3.762723 -0.326442 26 6 0 5.113813 -0.522501 1.273531 27 6 0 4.033856 -0.212281 -0.863923 28 6 0 6.325765 -0.139230 0.723643 29 6 0 5.240862 0.172619 -1.425707 30 6 0 6.396814 0.211585 -0.633209 31 6 0 7.644686 0.607356 -1.205047 32 1 0 -1.527032 -2.012006 1.020955 33 1 0 -0.380151 1.026614 1.182494 34 1 0 -1.859322 0.401283 1.947615 35 1 0 -0.152187 -2.100522 -1.710747 36 1 0 -1.796843 -2.677967 -1.370242 37 1 0 -0.403923 -3.479717 -0.623555 38 1 0 -1.072259 1.245526 -1.315181 39 1 0 -2.815624 0.095714 -2.522177 40 1 0 -5.989074 -1.482680 0.934838 41 1 0 -5.210879 -0.286122 -3.121963 42 1 0 -3.535529 2.282950 2.315540 43 1 0 3.087329 -1.361058 3.197086 44 1 0 -2.679996 4.529050 -1.089437 45 1 0 5.080907 -0.791539 2.323997 46 1 0 3.135413 -0.243960 -1.469673 47 1 0 7.219383 -0.110158 1.337840 48 1 0 5.294567 0.443847 -2.474749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075921 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130651 4.811917 7 N 5.930669 4.755768 6.548541 2.772487 1.351442 8 N 7.156482 5.002137 6.401265 4.786120 2.189802 9 N 9.352683 12.862696 15.805471 9.564815 11.111307 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420112 2.919235 14 C 3.916173 4.081851 6.380766 2.822739 5.029232 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484741 17 C 6.259413 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959278 3.843808 6.111073 4.205489 1.342025 22 C 1.711993 6.008940 10.154288 5.140507 5.872918 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641544 11.141221 5.201009 6.619000 25 C 7.072803 5.396005 6.623948 4.017265 2.090255 26 C 4.702403 8.717184 12.437701 6.551359 7.703750 27 C 4.977178 8.087670 11.095675 4.948833 6.754316 28 C 6.077504 9.996686 13.545185 7.479542 8.732934 29 C 6.294681 9.450805 12.318399 6.117838 7.904435 30 C 6.767070 10.331951 13.496380 7.297635 8.827497 31 C 8.191640 11.723462 14.757408 8.524311 10.067776 32 H 2.767164 2.330546 6.076500 3.305045 4.107696 33 H 3.270996 3.895893 7.443248 2.596930 2.072904 34 H 3.416337 2.313920 6.347229 3.356059 2.059650 35 H 4.384975 4.944198 6.934367 2.537868 5.198579 36 H 4.784384 3.888627 5.443980 3.110520 5.176052 37 H 3.821407 4.585682 7.064962 3.851811 5.940625 38 H 5.208256 4.606877 6.390209 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851440 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866813 3.475231 6.139363 4.881654 2.131617 43 H 2.446111 6.819354 11.113542 6.186082 6.699464 44 H 8.005963 6.396880 7.120185 4.610760 3.131548 45 H 4.433125 8.677444 12.667095 7.032790 7.909962 46 H 4.909745 7.483958 10.182888 4.049919 6.147648 47 H 6.775523 10.845035 14.532570 8.508639 9.613481 48 H 7.118557 9.938784 12.446145 6.288772 8.243777 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961681 2.254286 0.000000 9 N 7.613555 10.717740 12.704463 0.000000 10 C 3.235821 2.974532 4.501510 10.399020 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453620 1.547259 13 C 4.676163 3.424826 4.416700 11.841525 1.535095 14 C 3.026059 5.383569 7.029998 10.099503 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525228 4.317761 4.702995 12.939789 2.577683 17 C 5.504728 3.703606 4.731828 12.236994 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444629 19 C 6.855701 5.240297 5.255678 14.236506 3.867899 20 C 6.839809 4.733160 5.278848 13.590107 3.844845 21 C 6.058145 2.198942 1.324473 12.296486 3.606687 22 C 2.315172 6.471047 7.940655 7.774611 4.816448 23 C 7.399809 5.388301 5.502417 14.509304 4.332995 24 C 2.454826 6.710391 8.605254 5.395751 5.557499 25 C 6.398165 1.323693 1.353545 11.752699 4.127465 26 C 3.746104 7.844119 9.620902 4.833157 6.830052 27 C 2.830774 6.578275 8.656191 4.833733 5.641950 28 C 4.880664 8.714313 10.557632 3.511189 7.934395 29 C 4.216427 7.589463 9.682762 3.511438 6.933384 30 C 5.073956 8.604837 10.590775 2.591975 7.984587 31 C 6.468516 9.740781 11.732031 1.163403 9.303487 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968731 2.734495 4.159890 9.481115 2.160950 34 H 4.073034 3.303544 3.919835 11.137659 2.194401 35 H 2.799427 5.293302 7.178513 9.319616 2.833969 36 H 4.064472 5.510479 6.986909 11.066660 2.768336 37 H 3.257087 6.387253 7.988587 10.134659 3.502392 38 H 3.793038 1.917692 4.052202 9.744823 1.934180 39 H 5.279634 3.545858 4.959920 11.538303 2.710562 40 H 7.586498 6.078247 5.814407 15.074201 4.730544 41 H 7.581766 5.306427 5.862091 14.000436 4.714285 42 H 6.411700 3.228129 2.153186 12.902536 4.016872 43 H 3.359291 7.332827 8.684262 7.746476 5.836376 44 H 7.099468 2.103222 2.150451 11.912614 4.961054 45 H 4.111195 8.215001 9.827281 5.633539 7.107933 46 H 2.449447 5.890244 8.050036 5.652385 4.881753 47 H 5.847228 9.636963 11.397955 3.494361 8.904540 48 H 4.844671 7.767285 9.924234 3.495017 7.272336 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530095 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175825 21 C 4.909982 2.534010 3.634317 6.129025 5.439160 22 C 3.914231 4.585998 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575095 6.147342 26 C 6.174339 6.689005 8.337948 6.626001 4.732208 27 C 5.223898 5.877167 7.086932 5.359104 4.123814 28 C 7.366372 7.826531 9.445904 7.698086 5.979929 29 C 6.586787 7.142390 8.357136 6.633834 5.509511 30 C 7.548997 8.030341 9.460028 7.706646 6.310261 31 C 8.923410 9.354752 10.760556 9.011844 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828872 4.236818 3.133587 35 H 2.167495 4.190904 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787251 3.751533 39 H 3.766807 3.870739 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943600 6.408219 5.626193 43 H 4.947976 5.465546 7.199428 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835337 8.594933 6.947797 4.863973 46 H 4.570996 5.313859 6.256691 4.578299 3.716736 47 H 8.305868 8.710999 10.422562 8.681281 6.876334 48 H 7.049162 7.596708 8.616371 6.950456 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782012 4.309085 6.827795 4.543890 4.997725 22 C 6.662684 7.301189 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276088 9.178012 25 C 4.912317 4.342186 7.250771 5.585277 5.076638 26 C 9.127111 9.158263 2.511240 10.494067 10.524947 27 C 8.141646 7.607443 2.482774 9.440367 8.975640 28 C 10.326690 10.156571 3.780616 11.685563 11.535631 29 C 9.463124 8.776814 3.762801 10.745047 10.134835 30 C 10.483376 9.991460 4.273868 11.805609 11.364481 31 C 11.830070 11.210598 5.702421 13.137776 12.573772 32 H 2.737820 3.858823 4.307627 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122075 4.798580 4.169402 5.116593 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022975 2.899904 4.938863 5.077744 4.220620 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715227 4.803171 7.102697 4.405638 5.371485 43 H 7.581470 8.341009 2.220580 8.923394 9.593667 44 H 5.798616 4.892381 7.953319 6.368245 5.533441 45 H 9.240208 9.540842 2.745885 10.611506 10.883345 46 H 7.392123 6.661554 2.670899 8.643575 8.015155 47 H 11.250890 11.180224 4.655769 12.619488 12.558926 48 H 9.811374 8.868652 4.630109 11.037411 10.191853 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078046 8.854813 0.000000 24 C 7.823621 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632886 7.947031 0.000000 26 C 8.830097 3.025597 11.106155 1.403782 9.024618 27 C 8.033539 3.778126 9.784106 1.403217 7.808551 28 C 9.876286 4.409582 12.213756 2.425957 9.857697 29 C 9.168149 4.960033 11.019554 2.426841 8.752760 30 C 10.034841 5.219181 12.180248 2.803777 9.738259 31 C 11.263756 6.624105 13.452006 4.232348 10.818140 32 H 4.950267 4.211275 4.844382 5.688427 6.038172 33 H 3.198200 3.824875 6.132031 4.664009 3.871289 34 H 2.646797 4.614964 5.108077 6.065506 4.137735 35 H 6.410640 4.871328 5.727625 4.901478 6.527760 36 H 6.153627 5.781522 4.316185 6.398551 6.582317 37 H 7.009715 4.634088 5.932931 5.355601 7.593207 38 H 3.677139 5.671150 5.124486 5.635213 3.138935 39 H 4.687767 7.285970 3.372922 7.434890 4.276761 40 H 5.058227 8.515227 2.162735 9.990024 6.336400 41 H 5.779350 9.439993 2.145526 9.850677 5.539500 42 H 1.081145 6.945174 5.175809 8.213256 3.150622 43 H 7.614990 1.080595 9.826208 2.948837 8.471460 44 H 3.136753 8.480565 6.223364 8.508582 1.081491 45 H 8.948321 2.727846 11.342779 2.165836 9.368880 46 H 7.467751 4.044524 8.888541 2.147345 7.142359 47 H 10.706149 5.068221 13.198770 3.408811 10.746335 48 H 9.523091 5.902198 11.179701 3.409988 8.887962 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708912 5.020572 6.821953 6.255222 7.063165 34 H 7.066285 6.558259 8.293728 7.864109 8.652192 35 H 6.255144 4.669638 7.192829 5.859470 7.028253 36 H 7.706668 6.350828 8.763920 7.593300 8.719446 37 H 6.541366 5.516140 7.632987 6.771012 7.737947 38 H 6.935044 5.329282 7.797763 6.404595 7.571075 39 H 8.812807 7.054080 9.703378 8.131121 9.404820 40 H 11.149473 10.261997 12.389703 11.594122 12.599188 41 H 11.223881 9.516792 12.161597 10.598426 11.881926 42 H 9.152456 8.580837 10.278435 9.771155 10.565847 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583592 8.222341 10.304553 9.046079 10.061666 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382967 3.251867 0.000000 34 H 10.015384 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045574 2.473855 4.854832 4.877628 1.774130 38 H 8.740968 4.034335 2.601022 3.460932 3.492713 39 H 10.555316 4.319345 4.530198 4.581149 3.546233 40 H 13.958036 4.494155 6.149627 4.650794 6.438176 41 H 13.028370 5.806305 6.602088 6.116051 5.556433 42 H 11.840581 4.914942 3.580306 2.546706 6.846373 43 H 6.634978 5.143112 4.667223 5.397813 5.926896 44 H 11.045003 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844874 5.867866 7.052040 6.736310 46 H 4.596554 5.573832 4.583398 6.086179 3.783286 47 H 2.676188 8.956406 7.685654 9.113522 8.221646 48 H 2.676179 8.048936 6.776243 8.410544 6.060086 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412101 0.000000 40 H 4.931218 6.132753 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420180 7.187041 4.508446 5.357777 4.701722 43 H 6.815414 5.592392 6.667609 8.347276 9.354873 44 H 7.266354 8.338939 3.662965 4.661074 7.154621 45 H 8.031777 6.782162 7.433350 9.307407 11.178189 46 H 5.501038 4.869593 4.466199 6.052932 9.516951 47 H 9.758057 8.562464 8.810659 10.753766 13.285690 48 H 7.826477 7.161987 6.521025 8.117798 11.943925 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610399 0.000000 44 H 5.807101 4.167826 9.291377 0.000000 45 H 11.654818 9.148526 2.249664 10.009586 0.000000 46 H 8.508374 8.075555 4.798839 7.532940 4.298456 47 H 13.207279 11.061238 4.700576 11.198732 2.451503 48 H 10.550647 10.212726 6.348172 9.066511 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012512005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000433 -0.000003309 -0.000001998 2 9 0.000000312 -0.000002325 -0.000000751 3 9 -0.000000136 0.000001419 -0.000000208 4 8 -0.000000205 0.000001468 0.000000616 5 7 -0.000000123 -0.000000870 0.000002895 6 7 0.000000136 -0.000000296 -0.000001308 7 7 -0.000000130 0.000000446 0.000003868 8 7 -0.000000240 -0.000001056 0.000005562 9 7 -0.000000162 0.000002461 -0.000000080 10 6 -0.000000042 0.000000132 0.000000050 11 6 0.000000081 -0.000000419 -0.000001673 12 6 0.000000108 -0.000001385 0.000001376 13 6 -0.000000018 0.000000416 0.000000020 14 6 0.000000003 0.000001109 -0.000002856 15 6 0.000000268 -0.000000915 -0.000001740 16 6 0.000000120 -0.000000758 -0.000000473 17 6 -0.000000254 0.000001978 0.000000350 18 6 0.000000157 -0.000001240 -0.000001701 19 6 0.000000097 -0.000000499 -0.000000443 20 6 -0.000000233 0.000002368 0.000000263 21 6 0.000000123 -0.000002030 0.000003886 22 6 0.000000400 -0.000002683 -0.000001852 23 6 -0.000000200 0.000001087 -0.000000175 24 6 0.000000075 -0.000000434 -0.000001188 25 6 -0.000000042 0.000000068 0.000004828 26 6 0.000000096 -0.000001384 -0.000001241 27 6 -0.000000086 0.000001217 -0.000000696 28 6 0.000000205 -0.000000576 -0.000000992 29 6 -0.000000223 0.000001949 -0.000000460 30 6 -0.000000053 0.000001090 -0.000000688 31 6 -0.000000463 0.000001738 -0.000000138 32 1 0.000000228 -0.000001335 -0.000002140 33 1 0.000000116 -0.000001519 0.000001430 34 1 0.000000296 -0.000002489 0.000000862 35 1 -0.000000164 0.000002057 -0.000002437 36 1 -0.000000061 0.000001579 -0.000002898 37 1 0.000000065 0.000000729 -0.000004098 38 1 -0.000000276 0.000001503 0.000001814 39 1 -0.000000397 0.000002948 0.000000652 40 1 0.000000192 -0.000001456 -0.000000828 41 1 -0.000000454 0.000003571 0.000000532 42 1 0.000000273 -0.000003001 0.000003362 43 1 0.000000538 -0.000003807 -0.000001959 44 1 -0.000000388 0.000001247 0.000006057 45 1 0.000000393 -0.000002609 -0.000001610 46 1 -0.000000177 0.000001899 -0.000000632 47 1 0.000000199 -0.000001318 -0.000001067 48 1 -0.000000385 0.000003234 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000051 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 70 DE= 1.32D-11 DEPred=-5.01D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00271 0.00302 0.00387 0.00456 Eigenvalues --- 0.00520 0.00994 0.01157 0.01376 0.01496 Eigenvalues --- 0.01788 0.01837 0.01941 0.02040 0.02066 Eigenvalues --- 0.02128 0.02139 0.02152 0.02166 0.02174 Eigenvalues --- 0.02186 0.02187 0.02201 0.02225 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02448 Eigenvalues --- 0.02504 0.02558 0.02846 0.02974 0.03871 Eigenvalues --- 0.04790 0.04908 0.05256 0.05586 0.05595 Eigenvalues --- 0.05689 0.05865 0.05934 0.06275 0.06633 Eigenvalues --- 0.07059 0.08087 0.08841 0.09333 0.12251 Eigenvalues --- 0.13605 0.14343 0.15236 0.15955 0.15990 Eigenvalues --- 0.16003 0.16004 0.16010 0.16017 0.16044 Eigenvalues --- 0.16059 0.16109 0.16423 0.16936 0.17356 Eigenvalues --- 0.17861 0.18626 0.19916 0.20781 0.22068 Eigenvalues --- 0.22577 0.22666 0.23082 0.23570 0.24011 Eigenvalues --- 0.24219 0.24266 0.24697 0.24949 0.25040 Eigenvalues --- 0.25062 0.25779 0.25857 0.26438 0.27109 Eigenvalues --- 0.27744 0.28500 0.29413 0.30486 0.31671 Eigenvalues --- 0.32429 0.33301 0.33762 0.34446 0.34496 Eigenvalues --- 0.34535 0.34598 0.34856 0.34930 0.35206 Eigenvalues --- 0.35401 0.35424 0.35459 0.35495 0.35515 Eigenvalues --- 0.35540 0.35616 0.35917 0.36082 0.36413 Eigenvalues --- 0.38420 0.41052 0.41301 0.42253 0.42555 Eigenvalues --- 0.43012 0.43875 0.44340 0.45264 0.46252 Eigenvalues --- 0.46462 0.46947 0.47226 0.47597 0.47849 Eigenvalues --- 0.47903 0.48617 0.49852 0.50734 0.51988 Eigenvalues --- 0.53015 0.54888 0.56210 0.57058 0.61433 Eigenvalues --- 0.64697 0.67160 1.27462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.92617998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17803 0.82197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 0.00000 2.07770 A47 2.20556 -0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 -0.00000 0.00000 2.06647 A52 2.12111 0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 0.00000 -0.00000 2.09561 A54 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-3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.905579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714504 2.562695 2 9 0 -3.569188 -1.142774 1.731902 3 9 0 -7.010342 -1.112180 -1.438210 4 8 0 -0.873560 0.290282 -1.258477 5 7 0 -2.130721 2.040708 0.730760 6 7 0 1.550278 -1.017721 0.229855 7 7 0 -1.823384 2.743146 -0.382128 8 7 0 -3.484796 3.761550 0.751173 9 7 0 8.660971 0.929645 -1.670682 10 6 0 -1.561304 -0.209811 -0.138800 11 6 0 -0.886713 -1.562261 0.256168 12 6 0 -1.438149 0.801590 1.025636 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805307 -2.513688 -0.940746 15 6 0 0.478425 -1.383332 0.866202 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519363 -0.242473 -1.770090 18 6 0 2.652169 -0.968553 1.055223 19 6 0 -5.304169 -1.134888 0.170768 20 6 0 -4.851002 -0.456598 -2.113594 21 6 0 -3.122156 2.659636 1.390317 22 6 0 2.404217 -1.316031 2.361010 23 6 0 -5.722416 -0.899782 -1.130734 24 6 0 3.948879 -0.565542 0.491432 25 6 0 -2.665711 3.762726 -0.326409 26 6 0 5.113804 -0.522443 1.273542 27 6 0 4.033876 -0.212346 -0.863945 28 6 0 6.325760 -0.139183 0.723653 29 6 0 5.240885 0.172542 -1.425730 30 6 0 6.396825 0.211564 -0.633216 31 6 0 7.644700 0.607323 -1.205055 32 1 0 -1.527027 -2.012006 1.020946 33 1 0 -0.380159 1.026616 1.182508 34 1 0 -1.859329 0.401272 1.947622 35 1 0 -0.152183 -2.100500 -1.710759 36 1 0 -1.796837 -2.677953 -1.370255 37 1 0 -0.403914 -3.479702 -0.623575 38 1 0 -1.072265 1.245544 -1.315166 39 1 0 -2.815623 0.095736 -2.522174 40 1 0 -5.989073 -1.482698 0.934823 41 1 0 -5.210876 -0.286103 -3.121967 42 1 0 -3.535547 2.282925 2.315558 43 1 0 3.087328 -1.361043 3.197083 44 1 0 -2.680018 4.529060 -1.089397 45 1 0 5.080885 -0.791423 2.324022 46 1 0 3.135443 -0.244068 -1.469707 47 1 0 7.219367 -0.110065 1.337863 48 1 0 5.294603 0.443717 -2.474784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075907 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130654 4.811928 7 N 5.930655 4.755767 6.548540 2.772488 1.351442 8 N 7.156467 5.002134 6.401259 4.786120 2.189802 9 N 9.352683 12.862709 15.805478 9.564830 11.111346 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672583 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420111 2.919234 14 C 3.916179 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400982 5.660122 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959263 3.843805 6.111068 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140501 5.872911 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641550 11.141223 5.201013 6.619015 25 C 7.072788 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717181 12.437697 6.551349 7.703733 27 C 4.977179 8.087688 11.095685 4.948861 6.754377 28 C 6.077503 9.996686 13.545183 7.479538 8.732929 29 C 6.294682 9.450824 12.318410 6.117865 7.904497 30 C 6.767070 10.331961 13.496386 7.297646 8.827528 31 C 8.191640 11.723473 14.757415 8.524325 10.067812 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313921 6.347231 3.356059 2.059650 35 H 4.384980 4.944196 6.934363 2.537870 5.198580 36 H 4.784389 3.888622 5.443978 3.110523 5.176051 37 H 3.821418 4.585680 7.064961 3.851812 5.940625 38 H 5.208246 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938233 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866799 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186075 6.699455 44 H 8.005949 6.396878 7.120180 4.610761 3.131548 45 H 4.433123 8.677431 12.667085 7.032766 7.909912 46 H 4.909747 7.483986 10.182905 4.049969 6.147743 47 H 6.775521 10.845029 14.532564 8.508626 9.613457 48 H 7.118558 9.938810 12.446163 6.288813 8.243866 6 7 8 9 10 6 N 0.000000 7 N 5.089228 0.000000 8 N 6.961694 2.254286 0.000000 9 N 7.613556 10.717783 12.704516 0.000000 10 C 3.235826 2.974533 4.501509 10.399035 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609079 10.453648 1.547259 13 C 4.676166 3.424826 4.416697 11.841537 1.535095 14 C 3.026054 5.383571 7.029997 10.099494 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702991 12.939801 2.577683 17 C 5.504730 3.703606 4.731825 12.237005 2.548759 18 C 1.377612 5.989430 7.754268 6.865815 4.444630 19 C 6.855703 5.240296 5.255673 14.236516 3.867899 20 C 6.839810 4.733160 5.278843 13.590116 3.844845 21 C 6.058157 2.198942 1.324473 12.296531 3.606686 22 C 2.315172 6.471038 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502411 14.509313 4.332995 24 C 2.454827 6.710406 8.605273 5.395751 5.557504 25 C 6.398177 1.323693 1.353545 11.752750 4.127464 26 C 3.746105 7.844099 9.620883 4.833157 6.830045 27 C 2.830775 6.578342 8.656263 4.833733 5.641975 28 C 4.880665 8.714305 10.557626 3.511189 7.934392 29 C 4.216428 7.589533 9.682840 3.511438 6.933409 30 C 5.073958 8.604870 10.590815 2.591975 7.984598 31 C 6.468517 9.740820 11.732078 1.163403 9.303500 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734495 4.159890 9.481146 2.160950 34 H 4.073044 3.303543 3.919835 11.137684 2.194402 35 H 2.799423 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510481 6.986906 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134640 3.502392 38 H 3.793045 1.917694 4.052203 9.744848 1.934180 39 H 5.279635 3.545858 4.959918 11.538313 2.710563 40 H 7.586501 6.078246 5.814402 15.074211 4.730544 41 H 7.581766 5.306427 5.862087 14.000443 4.714285 42 H 6.411712 3.228129 2.153186 12.902579 4.016870 43 H 3.359291 7.332817 8.684253 7.746475 5.836371 44 H 7.099480 2.103222 2.150451 11.912670 4.961054 45 H 4.111196 8.214947 9.827223 5.633539 7.107913 46 H 2.449448 5.890352 8.050146 5.652385 4.881794 47 H 5.847229 9.636936 11.397926 3.494361 8.904530 48 H 4.844671 7.767388 9.924347 3.495017 7.272371 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585992 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583413 7.054605 5.333731 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688992 8.337942 6.626010 4.732209 27 C 5.223899 5.877214 7.086951 5.359082 4.123815 28 C 7.366373 7.826527 9.445902 7.698091 5.979929 29 C 6.586788 7.142437 8.357155 6.633814 5.509512 30 C 7.548998 8.030364 9.460038 7.706638 6.310262 31 C 8.923411 9.354778 10.760567 9.011836 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465538 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835298 8.594917 6.947817 4.863973 46 H 4.570997 5.313933 6.256722 4.578262 3.716737 47 H 8.305869 8.710981 10.422554 8.681293 6.876334 48 H 7.049164 7.596773 8.616399 6.950426 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827802 4.543886 4.997722 22 C 6.662683 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809833 1.470284 9.276092 9.178014 25 C 4.912314 4.342183 7.250777 5.585273 5.076635 26 C 9.127106 9.158256 2.511239 10.494063 10.524941 27 C 8.141663 7.607459 2.482774 9.440382 8.975653 28 C 10.326689 10.156568 3.780616 11.685562 11.535628 29 C 9.463142 8.776832 3.762802 10.745062 10.134849 30 C 10.483385 9.991467 4.273868 11.805616 11.364487 31 C 11.830080 11.210607 5.702421 13.137785 12.573779 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122076 4.798584 4.169404 5.116594 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009738 5.347770 4.130034 3.849012 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803168 7.102704 4.405633 5.371481 43 H 7.581470 8.341006 2.220580 8.923394 9.593664 44 H 5.798614 4.892379 7.953325 6.368242 5.533438 45 H 9.240195 9.540826 2.745885 10.611494 10.883332 46 H 7.392149 6.661582 2.670899 8.643597 8.015177 47 H 11.250884 11.180216 4.655768 12.619482 12.558919 48 H 9.811400 8.868678 4.630109 11.037432 10.191875 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078042 8.854812 0.000000 24 C 7.823638 2.538608 9.812089 0.000000 25 C 2.091004 7.662909 5.632882 7.947048 0.000000 26 C 8.830079 3.025595 11.106151 1.403782 9.024598 27 C 8.033603 3.778126 9.784119 1.403217 7.808624 28 C 9.876282 4.409581 12.213754 2.425957 9.857691 29 C 9.168218 4.960033 11.019568 2.426841 8.752839 30 C 10.034876 5.219180 12.180255 2.803777 9.738297 31 C 11.263797 6.624105 13.452014 4.232348 10.818187 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824868 6.132031 4.664024 3.871289 34 H 2.646796 4.614959 5.108078 6.065517 4.137734 35 H 6.410640 4.871332 5.727621 4.901475 6.527761 36 H 6.153624 5.781525 4.316183 6.398548 6.582317 37 H 7.009713 4.634093 5.932930 5.355594 7.593208 38 H 3.677139 5.671143 5.124485 5.635221 3.138936 39 H 4.687764 7.285966 3.372922 7.434891 4.276760 40 H 5.058223 8.515228 2.162735 9.990028 6.336396 41 H 5.779346 9.439991 2.145526 9.850678 5.539497 42 H 1.081145 6.945168 5.175804 8.213272 3.150622 43 H 7.614982 1.080595 9.826207 2.948836 8.471450 44 H 3.136753 8.480557 6.223361 8.508600 1.081491 45 H 8.948268 2.727843 11.342768 2.165836 9.368821 46 H 7.467850 4.044525 8.888562 2.147345 7.142473 47 H 10.706124 5.068219 13.198764 3.408811 10.746305 48 H 9.523189 5.902198 11.179721 3.409988 8.888078 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708896 5.020628 6.821948 6.255276 7.063191 34 H 7.066273 6.558300 8.293724 7.864150 8.652212 35 H 6.255153 4.669616 7.192835 5.859450 7.028246 36 H 7.706676 6.350810 8.763925 7.593282 8.719439 37 H 6.541380 5.516102 7.632995 6.770975 7.737932 38 H 6.935030 5.329327 7.797757 6.404641 7.571094 39 H 8.812799 7.054097 9.703374 8.131139 9.404827 40 H 11.149471 10.262011 12.389702 11.594136 12.599196 41 H 11.223875 9.516804 12.161593 10.598438 11.881930 42 H 9.152440 8.580897 10.278431 9.771219 10.565880 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583570 8.222417 10.304546 9.046164 10.061707 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382996 3.251866 0.000000 34 H 10.015407 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045556 2.473856 4.854833 4.877627 1.774130 38 H 8.740991 4.034335 2.601022 3.460932 3.492714 39 H 10.555325 4.319347 4.530198 4.581150 3.546232 40 H 13.958045 4.494156 6.149628 4.650795 6.438172 41 H 13.028376 5.806307 6.602088 6.116052 5.556430 42 H 11.840620 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143112 4.667215 5.397807 5.926900 44 H 11.045053 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867820 7.052004 6.736330 46 H 4.596554 5.573830 4.583485 6.086242 3.783243 47 H 2.676188 8.956407 7.685634 9.113505 8.221659 48 H 2.676179 8.048934 6.776317 8.410601 6.060054 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508446 5.357774 4.701716 43 H 6.815417 5.592398 6.667601 8.347272 9.354874 44 H 7.266356 8.338940 3.662966 4.661073 7.154617 45 H 8.031795 6.782197 7.433315 9.307390 11.178179 46 H 5.501006 4.869529 4.466277 6.052962 9.516972 47 H 9.758068 8.562483 8.810641 10.753756 13.285686 48 H 7.826450 7.161934 6.521092 8.117826 11.943946 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807097 4.167826 9.291367 0.000000 45 H 11.654805 9.148475 2.249660 10.009525 0.000000 46 H 8.508394 8.075645 4.798841 7.533059 4.298456 47 H 13.207271 11.061215 4.700573 11.198700 2.451503 48 H 10.550667 10.212816 6.348173 9.066637 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008153123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000493 -0.000003123 -0.000002124 2 9 0.000000302 -0.000002315 -0.000000793 3 9 -0.000000157 0.000001418 -0.000000214 4 8 -0.000000194 0.000001481 0.000000599 5 7 0.000000176 -0.000001133 0.000002822 6 7 0.000000058 -0.000000202 -0.000001411 7 7 -0.000000269 0.000000340 0.000003854 8 7 -0.000000036 -0.000000984 0.000005084 9 7 -0.000000265 0.000002448 -0.000000031 10 6 -0.000000007 0.000000100 0.000000081 11 6 0.000000132 -0.000000383 -0.000001656 12 6 0.000000085 -0.000001295 0.000001316 13 6 -0.000000048 0.000000409 0.000000024 14 6 -0.000000024 0.000001086 -0.000002853 15 6 0.000000147 -0.000001098 -0.000001630 16 6 0.000000103 -0.000000785 -0.000000371 17 6 -0.000000269 0.000001986 0.000000311 18 6 0.000000226 -0.000001230 -0.000001374 19 6 0.000000095 -0.000000477 -0.000000491 20 6 -0.000000297 0.000002345 0.000000273 21 6 0.000000091 -0.000001865 0.000003827 22 6 0.000000395 -0.000002815 -0.000001873 23 6 -0.000000129 0.000001100 -0.000000161 24 6 0.000000086 -0.000000454 -0.000001134 25 6 -0.000000298 0.000000262 0.000005238 26 6 0.000000278 -0.000001350 -0.000001281 27 6 -0.000000126 0.000001242 -0.000000781 28 6 0.000000120 -0.000000609 -0.000001071 29 6 -0.000000139 0.000001998 -0.000000431 30 6 -0.000000056 0.000001055 -0.000000534 31 6 -0.000000331 0.000001768 -0.000000217 32 1 0.000000237 -0.000001345 -0.000002138 33 1 0.000000126 -0.000001509 0.000001434 34 1 0.000000268 -0.000002515 0.000000887 35 1 -0.000000149 0.000002075 -0.000002453 36 1 -0.000000086 0.000001576 -0.000002913 37 1 0.000000069 0.000000720 -0.000004098 38 1 -0.000000262 0.000001529 0.000001817 39 1 -0.000000374 0.000002943 0.000000646 40 1 0.000000201 -0.000001451 -0.000000823 41 1 -0.000000446 0.000003568 0.000000537 42 1 0.000000208 -0.000003069 0.000003516 43 1 0.000000522 -0.000003811 -0.000002029 44 1 -0.000000368 0.000001168 0.000006094 45 1 0.000000371 -0.000002658 -0.000001612 46 1 -0.000000231 0.000001934 -0.000000652 47 1 0.000000174 -0.000001347 -0.000001098 48 1 -0.000000403 0.000003273 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000028 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 71 DE= -5.55D-11 DEPred=-2.91D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00198 0.00305 0.00329 0.00482 Eigenvalues --- 0.00548 0.00978 0.01140 0.01385 0.01496 Eigenvalues --- 0.01787 0.01822 0.01940 0.02041 0.02065 Eigenvalues --- 0.02128 0.02141 0.02154 0.02164 0.02174 Eigenvalues --- 0.02185 0.02187 0.02202 0.02223 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02435 Eigenvalues --- 0.02503 0.02561 0.02862 0.02977 0.03851 Eigenvalues --- 0.04790 0.04915 0.05161 0.05570 0.05599 Eigenvalues --- 0.05686 0.05825 0.05948 0.06292 0.06593 Eigenvalues --- 0.07057 0.08002 0.08861 0.09348 0.12344 Eigenvalues --- 0.13595 0.14736 0.15261 0.15954 0.15990 Eigenvalues --- 0.16003 0.16004 0.16010 0.16017 0.16026 Eigenvalues --- 0.16055 0.16109 0.16429 0.16759 0.17354 Eigenvalues --- 0.17905 0.18577 0.19811 0.20833 0.22110 Eigenvalues --- 0.22586 0.22749 0.23020 0.23658 0.24060 Eigenvalues --- 0.24186 0.24223 0.24693 0.24946 0.25037 Eigenvalues --- 0.25076 0.25719 0.25855 0.26421 0.27049 Eigenvalues --- 0.27708 0.28447 0.29413 0.30562 0.31656 Eigenvalues --- 0.32337 0.33219 0.33884 0.34445 0.34496 Eigenvalues --- 0.34537 0.34567 0.34754 0.34861 0.35199 Eigenvalues --- 0.35401 0.35453 0.35471 0.35495 0.35507 Eigenvalues --- 0.35540 0.35620 0.35934 0.36083 0.36368 Eigenvalues --- 0.38240 0.40961 0.41319 0.42238 0.42606 Eigenvalues --- 0.42983 0.43897 0.44312 0.45604 0.46398 Eigenvalues --- 0.46438 0.46898 0.47243 0.47597 0.47861 Eigenvalues --- 0.47936 0.48607 0.49653 0.50762 0.52019 Eigenvalues --- 0.53110 0.54813 0.56148 0.56799 0.60937 Eigenvalues --- 0.64414 0.67421 1.27164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.24113047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64340 0.35660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.101381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714512 2.562697 2 9 0 -3.569187 -1.142768 1.731906 3 9 0 -7.010343 -1.112179 -1.438205 4 8 0 -0.873559 0.290275 -1.258481 5 7 0 -2.130715 2.040709 0.730753 6 7 0 1.550277 -1.017723 0.229857 7 7 0 -1.823378 2.743142 -0.382138 8 7 0 -3.484786 3.761555 0.751161 9 7 0 8.660964 0.929664 -1.670678 10 6 0 -1.561303 -0.209814 -0.138801 11 6 0 -0.886714 -1.562264 0.256171 12 6 0 -1.438146 0.801590 1.025632 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805309 -2.513694 -0.940741 15 6 0 0.478424 -1.383335 0.866204 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519363 -0.242478 -1.770090 18 6 0 2.652168 -0.968557 1.055225 19 6 0 -5.304170 -1.134884 0.170773 20 6 0 -4.851003 -0.456602 -2.113593 21 6 0 -3.122148 2.659642 1.390309 22 6 0 2.404217 -1.316038 2.361011 23 6 0 -5.722417 -0.899781 -1.130730 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665702 3.762725 -0.326421 26 6 0 5.113806 -0.522463 1.273538 27 6 0 4.033868 -0.212323 -0.863937 28 6 0 6.325761 -0.139198 0.723650 29 6 0 5.240876 0.172570 -1.425722 30 6 0 6.396820 0.211573 -0.633213 31 6 0 7.644693 0.607337 -1.205052 32 1 0 -1.527029 -2.012007 1.020949 33 1 0 -0.380155 1.026614 1.182503 34 1 0 -1.859326 0.401276 1.947619 35 1 0 -0.152185 -2.100509 -1.710754 36 1 0 -1.796840 -2.677959 -1.370250 37 1 0 -0.403919 -3.479709 -0.623567 38 1 0 -1.072263 1.245536 -1.315172 39 1 0 -2.815624 0.095727 -2.522175 40 1 0 -5.989074 -1.482690 0.934829 41 1 0 -5.210877 -0.286110 -3.121965 42 1 0 -3.535540 2.282935 2.315551 43 1 0 3.087328 -1.361049 3.197084 44 1 0 -2.680007 4.529057 -1.089412 45 1 0 5.080892 -0.791464 2.324013 46 1 0 3.135432 -0.244031 -1.469695 47 1 0 7.219371 -0.110096 1.337855 48 1 0 5.294589 0.443764 -2.474771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611008 4.273457 6.297563 0.000000 5 N 5.075913 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811923 7 N 5.930661 4.755768 6.548541 2.772488 1.351441 8 N 7.156473 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862703 15.805475 9.564824 11.111329 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672588 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916176 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959269 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141222 5.201011 6.619008 25 C 7.072794 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717182 12.437698 6.551352 7.703737 27 C 4.977178 8.087681 11.095681 4.948850 6.754353 28 C 6.077503 9.996686 13.545183 7.479538 8.732928 29 C 6.294682 9.450817 12.318406 6.117854 7.904473 30 C 6.767070 10.331956 13.496383 7.297641 8.827514 31 C 8.191640 11.723468 14.757412 8.524319 10.067796 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270987 3.895893 7.443248 2.596929 2.072904 34 H 3.416330 2.313921 6.347230 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537869 5.198580 36 H 4.784387 3.888624 5.443979 3.110522 5.176052 37 H 3.821413 4.585681 7.064962 3.851811 5.940625 38 H 5.208250 4.606876 6.390208 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866805 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186078 6.699458 44 H 8.005955 6.396879 7.120183 4.610761 3.131548 45 H 4.433124 8.677435 12.667088 7.032774 7.909928 46 H 4.909746 7.483976 10.182899 4.049951 6.147708 47 H 6.775522 10.845030 14.532566 8.508630 9.613463 48 H 7.118557 9.938800 12.446156 6.288798 8.243832 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717763 12.704493 0.000000 10 C 3.235823 2.974533 4.501509 10.399028 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453636 1.547259 13 C 4.676165 3.424827 4.416698 11.841532 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702993 12.939796 2.577683 17 C 5.504729 3.703607 4.731826 12.237000 2.548759 18 C 1.377612 5.989427 7.754264 6.865815 4.444629 19 C 6.855702 5.240297 5.255676 14.236511 3.867899 20 C 6.839809 4.733161 5.278846 13.590112 3.844845 21 C 6.058152 2.198941 1.324473 12.296511 3.606686 22 C 2.315172 6.471040 7.940649 7.774610 4.816445 23 C 7.399810 5.388301 5.502414 14.509309 4.332995 24 C 2.454827 6.710399 8.605264 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752728 4.127464 26 C 3.746104 7.844104 9.620887 4.833157 6.830047 27 C 2.830774 6.578316 8.656235 4.833733 5.641965 28 C 4.880665 8.714305 10.557625 3.511189 7.934392 29 C 4.216428 7.589505 9.682810 3.511437 6.933399 30 C 5.073957 8.604855 10.590797 2.591975 7.984593 31 C 6.468516 9.740802 11.732057 1.163403 9.303494 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968739 2.734495 4.159890 9.481132 2.160950 34 H 4.073040 3.303543 3.919835 11.137673 2.194401 35 H 2.799424 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510481 6.986908 11.066655 2.768336 37 H 3.257082 6.387255 7.988586 10.134648 3.502392 38 H 3.793042 1.917694 4.052203 9.744837 1.934180 39 H 5.279634 3.545859 4.959919 11.538308 2.710563 40 H 7.586500 6.078247 5.814404 15.074207 4.730544 41 H 7.581766 5.306428 5.862089 14.000440 4.714285 42 H 6.411707 3.228129 2.153186 12.902560 4.016871 43 H 3.359291 7.332820 8.684255 7.746476 5.836373 44 H 7.099474 2.103222 2.150451 11.912645 4.961054 45 H 4.111195 8.214964 9.827241 5.633538 7.107920 46 H 2.449448 5.890312 8.050105 5.652385 4.881779 47 H 5.847229 9.636942 11.397933 3.494361 8.904533 48 H 4.844671 7.767349 9.924303 3.495017 7.272357 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749090 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583408 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688995 8.337943 6.626007 4.732208 27 C 5.223898 5.877196 7.086944 5.359090 4.123815 28 C 7.366372 7.826527 9.445902 7.698090 5.979929 29 C 6.586788 7.142418 8.357147 6.633821 5.509512 30 C 7.548998 8.030354 9.460033 7.706641 6.310261 31 C 8.923410 9.354767 10.760562 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626193 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835311 8.594922 6.947810 4.863973 46 H 4.570996 5.313906 6.256711 4.578275 3.716737 47 H 8.305868 8.710985 10.422556 8.681289 6.876334 48 H 7.049163 7.596748 8.616388 6.950437 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309083 6.827799 4.543888 4.997723 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809832 1.470284 9.276090 9.178013 25 C 4.912315 4.342185 7.250774 5.585275 5.076637 26 C 9.127107 9.158258 2.511239 10.494064 10.524943 27 C 8.141656 7.607453 2.482774 9.440376 8.975647 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463135 8.776825 3.762801 10.745056 10.134843 30 C 10.483381 9.991463 4.273868 11.805613 11.364484 31 C 11.830076 11.210603 5.702420 13.137781 12.573776 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632064 5.471891 5.749144 34 H 2.893270 4.122075 4.798582 4.169403 5.116593 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579956 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803169 7.102700 4.405635 5.371482 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798616 4.892380 7.953321 6.368244 5.533441 45 H 9.240199 9.540831 2.745885 10.611498 10.883336 46 H 7.392139 6.661572 2.670899 8.643589 8.015168 47 H 11.250885 11.180218 4.655768 12.619483 12.558921 48 H 9.811390 8.868668 4.630109 11.037424 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823630 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632885 7.947040 0.000000 26 C 8.830083 3.025596 11.106152 1.403782 9.024603 27 C 8.033578 3.778126 9.784114 1.403217 7.808596 28 C 9.876281 4.409581 12.213755 2.425957 9.857690 29 C 9.168191 4.960033 11.019562 2.426841 8.752808 30 C 10.034861 5.219181 12.180252 2.803777 9.738280 31 C 11.263779 6.624105 13.452010 4.232348 10.818166 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664017 3.871289 34 H 2.646796 4.614960 5.108078 6.065512 4.137734 35 H 6.410640 4.871330 5.727623 4.901476 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582318 37 H 7.009714 4.634091 5.932931 5.355597 7.593208 38 H 3.677139 5.671146 5.124485 5.635218 3.138935 39 H 4.687765 7.285968 3.372922 7.434890 4.276761 40 H 5.058225 8.515228 2.162735 9.990026 6.336398 41 H 5.779348 9.439992 2.145526 9.850677 5.539499 42 H 1.081145 6.945169 5.175806 8.213265 3.150622 43 H 7.614985 1.080595 9.826208 2.948837 8.471453 44 H 3.136752 8.480559 6.223363 8.508591 1.081491 45 H 8.948285 2.727844 11.342772 2.165836 9.368840 46 H 7.467813 4.044525 8.888554 2.147345 7.142431 47 H 10.706130 5.068220 13.198765 3.408811 10.746312 48 H 9.523152 5.902198 11.179713 3.409988 8.888033 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708900 5.020606 6.821948 6.255255 7.063180 34 H 7.066276 6.558284 8.293724 7.864134 8.652204 35 H 6.255150 4.669624 7.192833 5.859458 7.028249 36 H 7.706673 6.350816 8.763924 7.593289 8.719442 37 H 6.541376 5.516116 7.632993 6.770990 7.737939 38 H 6.935034 5.329310 7.797758 6.404623 7.571086 39 H 8.812801 7.054091 9.703375 8.131132 9.404824 40 H 11.149471 10.262006 12.389702 11.594131 12.599192 41 H 11.223877 9.516799 12.161594 10.598433 11.881928 42 H 9.152444 8.580874 10.278430 9.771194 10.565866 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583575 8.222387 10.304545 9.046130 10.061688 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382983 3.251866 0.000000 34 H 10.015397 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266357 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045564 2.473855 4.854832 4.877628 1.774130 38 H 8.740981 4.034335 2.601023 3.460932 3.492714 39 H 10.555321 4.319346 4.530198 4.581150 3.546233 40 H 13.958041 4.494155 6.149627 4.650795 6.438174 41 H 13.028373 5.806306 6.602088 6.116052 5.556431 42 H 11.840603 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397809 5.926898 44 H 11.045031 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867835 7.052016 6.736323 46 H 4.596554 5.573831 4.583453 6.086219 3.783259 47 H 2.676188 8.956407 7.685639 9.113510 8.221655 48 H 2.676179 8.048935 6.776289 8.410579 6.060066 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712195 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420177 7.187039 4.508446 5.357775 4.701718 43 H 6.815415 5.592396 6.667604 8.347273 9.354874 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031789 6.782185 7.433327 9.307396 11.178183 46 H 5.501018 4.869553 4.466249 6.052951 9.516964 47 H 9.758064 8.562477 8.810646 10.753759 13.285687 48 H 7.826460 7.161954 6.521067 8.117816 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807100 4.167826 9.291370 0.000000 45 H 11.654809 9.148491 2.249661 10.009544 0.000000 46 H 8.508387 8.075611 4.798841 7.533014 4.298456 47 H 13.207273 11.061220 4.700574 11.198708 2.451503 48 H 10.550659 10.212782 6.348173 9.066588 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009991651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3076 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2538 2090. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000450 -0.000003101 -0.000002097 2 9 0.000000309 -0.000002323 -0.000000757 3 9 -0.000000157 0.000001416 -0.000000214 4 8 -0.000000205 0.000001488 0.000000604 5 7 -0.000000051 -0.000000985 0.000003006 6 7 0.000000080 -0.000000220 -0.000001366 7 7 -0.000000167 0.000000355 0.000003668 8 7 -0.000000078 -0.000001201 0.000005313 9 7 -0.000000309 0.000002426 -0.000000013 10 6 -0.000000017 0.000000064 0.000000082 11 6 0.000000114 -0.000000396 -0.000001677 12 6 0.000000127 -0.000001384 0.000001315 13 6 -0.000000041 0.000000429 -0.000000002 14 6 -0.000000026 0.000001104 -0.000002855 15 6 0.000000187 -0.000001101 -0.000001655 16 6 0.000000100 -0.000000777 -0.000000415 17 6 -0.000000247 0.000001986 0.000000341 18 6 0.000000206 -0.000001173 -0.000001478 19 6 0.000000077 -0.000000483 -0.000000496 20 6 -0.000000293 0.000002347 0.000000273 21 6 0.000000054 -0.000001857 0.000003868 22 6 0.000000414 -0.000002847 -0.000001854 23 6 -0.000000131 0.000001099 -0.000000144 24 6 0.000000102 -0.000000436 -0.000001177 25 6 -0.000000178 0.000000285 0.000005118 26 6 0.000000172 -0.000001359 -0.000001271 27 6 -0.000000118 0.000001216 -0.000000721 28 6 0.000000108 -0.000000630 -0.000000932 29 6 -0.000000281 0.000001960 -0.000000468 30 6 -0.000000134 0.000001047 -0.000000580 31 6 -0.000000102 0.000001844 -0.000000312 32 1 0.000000244 -0.000001350 -0.000002132 33 1 0.000000131 -0.000001489 0.000001433 34 1 0.000000267 -0.000002504 0.000000885 35 1 -0.000000158 0.000002069 -0.000002442 36 1 -0.000000079 0.000001577 -0.000002911 37 1 0.000000067 0.000000725 -0.000004100 38 1 -0.000000250 0.000001545 0.000001804 39 1 -0.000000378 0.000002944 0.000000649 40 1 0.000000206 -0.000001453 -0.000000825 41 1 -0.000000449 0.000003570 0.000000534 42 1 0.000000254 -0.000003023 0.000003403 43 1 0.000000535 -0.000003817 -0.000002013 44 1 -0.000000374 0.000001193 0.000006072 45 1 0.000000382 -0.000002638 -0.000001612 46 1 -0.000000201 0.000001923 -0.000000645 47 1 0.000000218 -0.000001326 -0.000001080 48 1 -0.000000380 0.000003259 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 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 23 24 25 26 27 28 72 DE= -2.27D-12 DEPred=-6.10D-12 R= 3.73D-01 Trust test= 3.73D-01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00243 0.00304 0.00345 0.00467 Eigenvalues --- 0.00520 0.00988 0.01154 0.01380 0.01498 Eigenvalues --- 0.01789 0.01836 0.01944 0.02041 0.02065 Eigenvalues --- 0.02128 0.02140 0.02153 0.02165 0.02174 Eigenvalues --- 0.02186 0.02187 0.02201 0.02224 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02439 Eigenvalues --- 0.02504 0.02557 0.02821 0.02977 0.03863 Eigenvalues --- 0.04789 0.04917 0.05233 0.05572 0.05598 Eigenvalues --- 0.05688 0.05846 0.05950 0.06281 0.06616 Eigenvalues --- 0.07067 0.08043 0.08855 0.09328 0.12311 Eigenvalues --- 0.13542 0.14557 0.15282 0.15958 0.15990 Eigenvalues --- 0.16003 0.16004 0.16010 0.16017 0.16037 Eigenvalues --- 0.16057 0.16108 0.16435 0.16889 0.17362 Eigenvalues --- 0.17912 0.18648 0.19987 0.20770 0.22096 Eigenvalues --- 0.22580 0.22717 0.23077 0.23621 0.24033 Eigenvalues --- 0.24202 0.24258 0.24692 0.24947 0.25043 Eigenvalues --- 0.25073 0.25760 0.25856 0.26437 0.27088 Eigenvalues --- 0.27743 0.28487 0.29412 0.30566 0.31656 Eigenvalues --- 0.32432 0.33369 0.33704 0.34445 0.34492 Eigenvalues --- 0.34535 0.34605 0.34809 0.34869 0.35165 Eigenvalues --- 0.35401 0.35443 0.35459 0.35497 0.35511 Eigenvalues --- 0.35541 0.35621 0.35929 0.36088 0.36334 Eigenvalues --- 0.38278 0.41043 0.41290 0.42251 0.42535 Eigenvalues --- 0.43009 0.43689 0.44366 0.45438 0.46245 Eigenvalues --- 0.46437 0.46961 0.47218 0.47595 0.47818 Eigenvalues --- 0.47917 0.48575 0.49885 0.50692 0.52019 Eigenvalues --- 0.52990 0.54761 0.56075 0.56917 0.61187 Eigenvalues --- 0.64424 0.66992 1.27429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.56060029D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70393 0.29607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 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D61 1.06214 -0.00000 -0.00000 0.00000 0.00000 1.06214 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92770 -0.00000 -0.00000 0.00000 -0.00000 1.92770 D64 -1.24523 -0.00000 -0.00000 0.00000 -0.00000 -1.24523 D65 -2.17224 -0.00000 -0.00000 0.00000 -0.00000 -2.17224 D66 0.93802 -0.00000 -0.00000 0.00000 -0.00000 0.93802 D67 -0.11002 -0.00000 -0.00000 0.00000 -0.00000 -0.11002 D68 3.00024 0.00000 -0.00000 0.00000 -0.00000 3.00024 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11818 -0.00000 -0.00000 -0.00000 -0.00000 -3.11819 D90 0.02376 -0.00000 -0.00000 -0.00000 -0.00000 0.02375 D91 0.02250 -0.00000 -0.00001 -0.00000 -0.00001 0.02249 D92 -3.11875 -0.00000 -0.00001 -0.00000 -0.00001 -3.11875 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D106 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-7.636536D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562696 2 9 0 -3.569187 -1.142768 1.731905 3 9 0 -7.010343 -1.112179 -1.438206 4 8 0 -0.873559 0.290276 -1.258480 5 7 0 -2.130717 2.040709 0.730754 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823380 2.743143 -0.382136 8 7 0 -3.484788 3.761554 0.751165 9 7 0 8.660965 0.929660 -1.670678 10 6 0 -1.561303 -0.209813 -0.138801 11 6 0 -0.886714 -1.562263 0.256170 12 6 0 -1.438147 0.801590 1.025633 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805309 -2.513693 -0.940742 15 6 0 0.478424 -1.383335 0.866203 16 6 0 -3.968980 -0.907492 0.461853 17 6 0 -3.519363 -0.242477 -1.770090 18 6 0 2.652168 -0.968557 1.055224 19 6 0 -5.304170 -1.134885 0.170772 20 6 0 -4.851002 -0.456601 -2.113593 21 6 0 -3.122149 2.659640 1.390311 22 6 0 2.404217 -1.316037 2.361010 23 6 0 -5.722417 -0.899781 -1.130731 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665704 3.762725 -0.326419 26 6 0 5.113806 -0.522457 1.273540 27 6 0 4.033870 -0.212329 -0.863939 28 6 0 6.325760 -0.139193 0.723651 29 6 0 5.240878 0.172563 -1.425724 30 6 0 6.396821 0.211571 -0.633213 31 6 0 7.644695 0.607334 -1.205052 32 1 0 -1.527029 -2.012007 1.020948 33 1 0 -0.380156 1.026614 1.182503 34 1 0 -1.859326 0.401275 1.947620 35 1 0 -0.152185 -2.100508 -1.710756 36 1 0 -1.796839 -2.677957 -1.370252 37 1 0 -0.403918 -3.479707 -0.623569 38 1 0 -1.072263 1.245538 -1.315171 39 1 0 -2.815624 0.095729 -2.522175 40 1 0 -5.989074 -1.482691 0.934828 41 1 0 -5.210877 -0.286109 -3.121966 42 1 0 -3.535540 2.282933 2.315554 43 1 0 3.087329 -1.361050 3.197083 44 1 0 -2.680010 4.529057 -1.089409 45 1 0 5.080890 -0.791453 2.324016 46 1 0 3.135435 -0.244041 -1.469698 47 1 0 7.219370 -0.110087 1.337857 48 1 0 5.294593 0.443752 -2.474775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075912 3.634010 6.201277 2.932833 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811924 7 N 5.930660 4.755767 6.548540 2.772488 1.351441 8 N 7.156472 5.002135 6.401262 4.786121 2.189802 9 N 9.352683 12.862705 15.805476 9.564825 11.111332 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672587 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641548 11.141222 5.201012 6.619009 25 C 7.072793 5.396003 6.623945 4.017266 2.090255 26 C 4.702403 8.717181 12.437697 6.551351 7.703735 27 C 4.977178 8.087683 11.095682 4.948853 6.754359 28 C 6.077503 9.996686 13.545183 7.479538 8.732928 29 C 6.294682 9.450819 12.318407 6.117857 7.904478 30 C 6.767070 10.331957 13.496384 7.297642 8.827517 31 C 8.191640 11.723469 14.757413 8.524320 10.067799 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270986 3.895894 7.443248 2.596929 2.072904 34 H 3.416328 2.313921 6.347231 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537870 5.198580 36 H 4.784387 3.888624 5.443979 3.110522 5.176051 37 H 3.821414 4.585681 7.064961 3.851812 5.940625 38 H 5.208250 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186077 6.699458 44 H 8.005954 6.396878 7.120182 4.610761 3.131548 45 H 4.433123 8.677433 12.667087 7.032772 7.909923 46 H 4.909746 7.483978 10.182900 4.049955 6.147717 47 H 6.775522 10.845030 14.532565 8.508629 9.613460 48 H 7.118558 9.938803 12.446158 6.288802 8.243840 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717768 12.704497 0.000000 10 C 3.235824 2.974532 4.501509 10.399030 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453638 1.547259 13 C 4.676165 3.424826 4.416698 11.841533 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317760 4.702992 12.939797 2.577683 17 C 5.504729 3.703606 4.731826 12.237001 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444629 19 C 6.855702 5.240296 5.255675 14.236512 3.867899 20 C 6.839809 4.733160 5.278846 13.590113 3.844845 21 C 6.058153 2.198942 1.324473 12.296515 3.606686 22 C 2.315172 6.471041 7.940649 7.774610 4.816445 23 C 7.399810 5.388300 5.502414 14.509310 4.332995 24 C 2.454827 6.710401 8.605266 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752733 4.127464 26 C 3.746104 7.844102 9.620885 4.833157 6.830046 27 C 2.830774 6.578323 8.656242 4.833733 5.641968 28 C 4.880665 8.714305 10.557624 3.511189 7.934392 29 C 4.216428 7.589512 9.682817 3.511438 6.933402 30 C 5.073957 8.604859 10.590801 2.591975 7.984594 31 C 6.468516 9.740806 11.732061 1.163403 9.303495 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968740 2.734495 4.159890 9.481135 2.160950 34 H 4.073040 3.303544 3.919835 11.137675 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064470 5.510481 6.986907 11.066654 2.768336 37 H 3.257082 6.387255 7.988586 10.134647 3.502392 38 H 3.793043 1.917694 4.052203 9.744840 1.934180 39 H 5.279634 3.545859 4.959920 11.538309 2.710563 40 H 7.586500 6.078246 5.814403 15.074208 4.730544 41 H 7.581766 5.306427 5.862089 14.000441 4.714285 42 H 6.411707 3.228129 2.153186 12.902563 4.016871 43 H 3.359291 7.332821 8.684255 7.746475 5.836373 44 H 7.099475 2.103222 2.150451 11.912651 4.961054 45 H 4.111195 8.214959 9.827235 5.633538 7.107918 46 H 2.449448 5.890322 8.050115 5.652385 4.881783 47 H 5.847229 9.636940 11.397929 3.494361 8.904532 48 H 4.844671 7.767359 9.924314 3.495017 7.272361 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583408 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688994 8.337943 6.626008 4.732209 27 C 5.223898 5.877200 7.086946 5.359089 4.123815 28 C 7.366373 7.826526 9.445902 7.698091 5.979929 29 C 6.586788 7.142422 8.357149 6.633820 5.509512 30 C 7.548998 8.030355 9.460034 7.706641 6.310262 31 C 8.923411 9.354769 10.760563 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835307 8.594921 6.947812 4.863973 46 H 4.570996 5.313912 6.256713 4.578272 3.716737 47 H 8.305869 8.710983 10.422555 8.681291 6.876334 48 H 7.049163 7.596754 8.616391 6.950434 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827799 4.543887 4.997724 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809832 1.470284 9.276091 9.178013 25 C 4.912315 4.342184 7.250774 5.585274 5.076637 26 C 9.127107 9.158257 2.511239 10.494064 10.524942 27 C 8.141658 7.607454 2.482774 9.440378 8.975649 28 C 10.326688 10.156568 3.780616 11.685561 11.535628 29 C 9.463137 8.776826 3.762802 10.745057 10.134844 30 C 10.483382 9.991464 4.273868 11.805614 11.364484 31 C 11.830077 11.210604 5.702421 13.137782 12.573777 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169404 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803170 7.102700 4.405635 5.371483 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798615 4.892380 7.953322 6.368242 5.533440 45 H 9.240198 9.540830 2.745885 10.611497 10.883335 46 H 7.392142 6.661574 2.670899 8.643591 8.015170 47 H 11.250885 11.180217 4.655769 12.619483 12.558920 48 H 9.811393 8.868670 4.630109 11.037426 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823631 2.538608 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947042 0.000000 26 C 8.830081 3.025596 11.106152 1.403782 9.024601 27 C 8.033584 3.778126 9.784115 1.403217 7.808603 28 C 9.876280 4.409581 12.213754 2.425957 9.857689 29 C 9.168197 4.960033 11.019564 2.426841 8.752816 30 C 10.034864 5.219181 12.180253 2.803777 9.738284 31 C 11.263783 6.624105 13.452011 4.232348 10.818171 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664018 3.871289 34 H 2.646796 4.614960 5.108078 6.065512 4.137734 35 H 6.410641 4.871330 5.727622 4.901476 6.527761 36 H 6.153625 5.781524 4.316183 6.398549 6.582317 37 H 7.009714 4.634092 5.932930 5.355597 7.593208 38 H 3.677139 5.671145 5.124484 5.635218 3.138936 39 H 4.687766 7.285967 3.372922 7.434890 4.276761 40 H 5.058224 8.515228 2.162735 9.990027 6.336397 41 H 5.779348 9.439991 2.145526 9.850677 5.539499 42 H 1.081145 6.945169 5.175807 8.213266 3.150622 43 H 7.614984 1.080595 9.826208 2.948837 8.471453 44 H 3.136753 8.480560 6.223362 8.508593 1.081491 45 H 8.948279 2.727844 11.342770 2.165836 9.368834 46 H 7.467822 4.044525 8.888556 2.147345 7.142441 47 H 10.706127 5.068220 13.198765 3.408811 10.746310 48 H 9.523161 5.902198 11.179715 3.409988 8.888045 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708898 5.020611 6.821947 6.255260 7.063182 34 H 7.066274 6.558288 8.293723 7.864137 8.652205 35 H 6.255151 4.669622 7.192834 5.859456 7.028249 36 H 7.706674 6.350815 8.763924 7.593287 8.719442 37 H 6.541378 5.516113 7.632995 6.770987 7.737938 38 H 6.935032 5.329314 7.797758 6.404627 7.571088 39 H 8.812800 7.054092 9.703374 8.131134 9.404825 40 H 11.149471 10.262007 12.389702 11.594132 12.599193 41 H 11.223876 9.516800 12.161593 10.598434 11.881928 42 H 9.152442 8.580879 10.278428 9.771199 10.565868 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583574 8.222395 10.304545 9.046139 10.061693 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382985 3.251866 0.000000 34 H 10.015399 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045563 2.473855 4.854832 4.877627 1.774130 38 H 8.740983 4.034335 2.601022 3.460932 3.492714 39 H 10.555322 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494156 6.149628 4.650795 6.438174 41 H 13.028374 5.806306 6.602088 6.116052 5.556431 42 H 11.840606 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397808 5.926898 44 H 11.045036 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867830 7.052011 6.736325 46 H 4.596554 5.573831 4.583461 6.086224 3.783255 47 H 2.676188 8.956407 7.685637 9.113507 8.221656 48 H 2.676179 8.048935 6.776295 8.410584 6.060063 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701718 43 H 6.815416 5.592396 6.667604 8.347273 9.354874 44 H 7.266355 8.338940 3.662966 4.661074 7.154618 45 H 8.031791 6.782189 7.433324 9.307394 11.178182 46 H 5.501015 4.869547 4.466256 6.052953 9.516967 47 H 9.758065 8.562479 8.810644 10.753758 13.285686 48 H 7.826458 7.161950 6.521073 8.117818 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807099 4.167826 9.291371 0.000000 45 H 11.654808 9.148485 2.249661 10.009538 0.000000 46 H 8.508388 8.075619 4.798841 7.533026 4.298456 47 H 13.207272 11.061217 4.700574 11.198705 2.451503 48 H 10.550661 10.212790 6.348173 9.066601 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009737804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2424 762. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000418 -0.000003191 -0.000002082 2 9 0.000000314 -0.000002321 -0.000000739 3 9 -0.000000160 0.000001418 -0.000000215 4 8 -0.000000193 0.000001468 0.000000604 5 7 -0.000000158 -0.000000951 0.000003065 6 7 0.000000078 -0.000000269 -0.000001308 7 7 -0.000000098 0.000000416 0.000003659 8 7 -0.000000077 -0.000001226 0.000005420 9 7 -0.000000258 0.000002444 -0.000000039 10 6 -0.000000010 0.000000060 0.000000075 11 6 0.000000106 -0.000000386 -0.000001669 12 6 0.000000149 -0.000001416 0.000001309 13 6 -0.000000053 0.000000425 -0.000000000 14 6 -0.000000021 0.000001101 -0.000002856 15 6 0.000000237 -0.000001008 -0.000001692 16 6 0.000000109 -0.000000771 -0.000000448 17 6 -0.000000252 0.000001986 0.000000341 18 6 0.000000184 -0.000001190 -0.000001579 19 6 0.000000066 -0.000000482 -0.000000496 20 6 -0.000000282 0.000002348 0.000000272 21 6 0.000000062 -0.000001859 0.000003853 22 6 0.000000412 -0.000002790 -0.000001833 23 6 -0.000000133 0.000001095 -0.000000140 24 6 0.000000098 -0.000000437 -0.000001209 25 6 -0.000000180 0.000000234 0.000005031 26 6 0.000000173 -0.000001369 -0.000001272 27 6 -0.000000087 0.000001235 -0.000000727 28 6 0.000000137 -0.000000619 -0.000001004 29 6 -0.000000229 0.000001968 -0.000000403 30 6 -0.000000079 0.000001080 -0.000000658 31 6 -0.000000319 0.000001775 -0.000000202 32 1 0.000000244 -0.000001351 -0.000002132 33 1 0.000000127 -0.000001489 0.000001434 34 1 0.000000266 -0.000002495 0.000000879 35 1 -0.000000162 0.000002065 -0.000002437 36 1 -0.000000072 0.000001575 -0.000002907 37 1 0.000000067 0.000000724 -0.000004105 38 1 -0.000000258 0.000001549 0.000001803 39 1 -0.000000380 0.000002943 0.000000654 40 1 0.000000207 -0.000001452 -0.000000821 41 1 -0.000000452 0.000003569 0.000000531 42 1 0.000000267 -0.000003006 0.000003374 43 1 0.000000548 -0.000003810 -0.000001990 44 1 -0.000000376 0.000001203 0.000006069 45 1 0.000000390 -0.000002654 -0.000001602 46 1 -0.000000192 0.000001934 -0.000000633 47 1 0.000000211 -0.000001343 -0.000001075 48 1 -0.000000390 0.000003268 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000022 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 73 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00210 0.00317 0.00340 0.00496 Eigenvalues --- 0.00538 0.00982 0.01150 0.01383 0.01497 Eigenvalues --- 0.01788 0.01825 0.01946 0.02041 0.02065 Eigenvalues --- 0.02128 0.02141 0.02154 0.02164 0.02174 Eigenvalues --- 0.02185 0.02187 0.02202 0.02223 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02437 Eigenvalues --- 0.02504 0.02558 0.02844 0.02975 0.03858 Eigenvalues --- 0.04788 0.04916 0.05192 0.05570 0.05600 Eigenvalues --- 0.05688 0.05833 0.05962 0.06290 0.06613 Eigenvalues --- 0.07069 0.08004 0.08864 0.09341 0.12354 Eigenvalues --- 0.13543 0.14734 0.15256 0.15960 0.15991 Eigenvalues --- 0.16003 0.16004 0.16011 0.16017 0.16035 Eigenvalues --- 0.16058 0.16108 0.16449 0.16771 0.17360 Eigenvalues --- 0.17928 0.18601 0.19834 0.20797 0.22115 Eigenvalues --- 0.22585 0.22753 0.23051 0.23656 0.24047 Eigenvalues --- 0.24211 0.24246 0.24712 0.24946 0.25036 Eigenvalues --- 0.25085 0.25764 0.25844 0.26427 0.27069 Eigenvalues --- 0.27726 0.28478 0.29413 0.30545 0.31643 Eigenvalues --- 0.32401 0.33266 0.33851 0.34446 0.34495 Eigenvalues --- 0.34534 0.34596 0.34782 0.34859 0.35203 Eigenvalues --- 0.35404 0.35454 0.35472 0.35497 0.35509 Eigenvalues --- 0.35547 0.35628 0.35886 0.36092 0.36328 Eigenvalues --- 0.38271 0.40975 0.41296 0.42225 0.42612 Eigenvalues --- 0.42971 0.43750 0.44297 0.45596 0.46388 Eigenvalues --- 0.46498 0.46937 0.47263 0.47598 0.47885 Eigenvalues --- 0.47991 0.48598 0.49929 0.50645 0.52033 Eigenvalues --- 0.53083 0.54778 0.56104 0.56938 0.61105 Eigenvalues --- 0.64381 0.67335 1.27243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.43861756D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39869 0.60131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 -0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 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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 0.000002 0.000004 YES Predicted change in Energy=-7.493281D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714510 2.562696 2 9 0 -3.569187 -1.142767 1.731905 3 9 0 -7.010343 -1.112179 -1.438205 4 8 0 -0.873559 0.290276 -1.258481 5 7 0 -2.130717 2.040709 0.730754 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823380 2.743143 -0.382137 8 7 0 -3.484788 3.761553 0.751164 9 7 0 8.660965 0.929661 -1.670678 10 6 0 -1.561303 -0.209813 -0.138801 11 6 0 -0.886714 -1.562263 0.256170 12 6 0 -1.438146 0.801591 1.025632 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805309 -2.513693 -0.940742 15 6 0 0.478424 -1.383335 0.866204 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519363 -0.242478 -1.770090 18 6 0 2.652168 -0.968556 1.055224 19 6 0 -5.304170 -1.134884 0.170772 20 6 0 -4.851003 -0.456602 -2.113593 21 6 0 -3.122149 2.659640 1.390310 22 6 0 2.404217 -1.316037 2.361010 23 6 0 -5.722417 -0.899781 -1.130730 24 6 0 3.948878 -0.565543 0.491434 25 6 0 -2.665705 3.762725 -0.326420 26 6 0 5.113806 -0.522461 1.273539 27 6 0 4.033870 -0.212326 -0.863938 28 6 0 6.325761 -0.139197 0.723651 29 6 0 5.240878 0.172567 -1.425722 30 6 0 6.396821 0.211571 -0.633213 31 6 0 7.644695 0.607334 -1.205052 32 1 0 -1.527029 -2.012006 1.020948 33 1 0 -0.380155 1.026615 1.182502 34 1 0 -1.859325 0.401275 1.947620 35 1 0 -0.152185 -2.100508 -1.710755 36 1 0 -1.796839 -2.677957 -1.370251 37 1 0 -0.403918 -3.479708 -0.623568 38 1 0 -1.072263 1.245537 -1.315172 39 1 0 -2.815624 0.095728 -2.522176 40 1 0 -5.989074 -1.482690 0.934829 41 1 0 -5.210877 -0.286110 -3.121966 42 1 0 -3.535540 2.282933 2.315553 43 1 0 3.087328 -1.361048 3.197084 44 1 0 -2.680011 4.529057 -1.089410 45 1 0 5.080891 -0.791460 2.324015 46 1 0 3.135433 -0.244035 -1.469696 47 1 0 7.219371 -0.110093 1.337856 48 1 0 5.294591 0.443758 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075912 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811924 7 N 5.930661 4.755766 6.548540 2.772488 1.351442 8 N 7.156472 5.002133 6.401261 4.786121 2.189802 9 N 9.352683 12.862704 15.805476 9.564825 11.111332 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672587 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959267 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141222 5.201012 6.619010 25 C 7.072793 5.396002 6.623944 4.017266 2.090255 26 C 4.702403 8.717182 12.437698 6.551352 7.703737 27 C 4.977178 8.087682 11.095682 4.948852 6.754357 28 C 6.077503 9.996686 13.545183 7.479539 8.732929 29 C 6.294682 9.450818 12.318407 6.117856 7.904477 30 C 6.767070 10.331957 13.496384 7.297642 8.827517 31 C 8.191640 11.723469 14.757413 8.524320 10.067799 32 H 2.767165 2.330546 6.076500 3.305045 4.107694 33 H 3.270986 3.895893 7.443248 2.596929 2.072904 34 H 3.416328 2.313921 6.347231 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537870 5.198580 36 H 4.784387 3.888625 5.443979 3.110522 5.176052 37 H 3.821414 4.585681 7.064961 3.851812 5.940625 38 H 5.208250 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475226 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186078 6.699458 44 H 8.005954 6.396878 7.120181 4.610761 3.131548 45 H 4.433124 8.677434 12.667087 7.032773 7.909927 46 H 4.909746 7.483977 10.182900 4.049953 6.147713 47 H 6.775522 10.845030 14.532566 8.508630 9.613463 48 H 7.118558 9.938801 12.446157 6.288800 8.243837 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717768 12.704498 0.000000 10 C 3.235824 2.974533 4.501509 10.399030 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609079 10.453638 1.547259 13 C 4.676165 3.424826 4.416697 11.841533 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317760 4.702991 12.939797 2.577683 17 C 5.504729 3.703607 4.731826 12.237001 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444629 19 C 6.855702 5.240296 5.255674 14.236512 3.867899 20 C 6.839809 4.733160 5.278845 13.590113 3.844845 21 C 6.058153 2.198942 1.324472 12.296515 3.606686 22 C 2.315172 6.471041 7.940649 7.774610 4.816445 23 C 7.399810 5.388300 5.502413 14.509310 4.332995 24 C 2.454827 6.710401 8.605266 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752733 4.127464 26 C 3.746104 7.844105 9.620888 4.833157 6.830047 27 C 2.830774 6.578321 8.656240 4.833733 5.641967 28 C 4.880665 8.714307 10.557627 3.511189 7.934393 29 C 4.216428 7.589511 9.682815 3.511438 6.933401 30 C 5.073957 8.604859 10.590801 2.591975 7.984594 31 C 6.468516 9.740806 11.732062 1.163403 9.303495 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968740 2.734495 4.159890 9.481134 2.160950 34 H 4.073039 3.303544 3.919835 11.137674 2.194402 35 H 2.799424 5.293305 7.178513 9.319610 2.833969 36 H 4.064470 5.510481 6.986907 11.066654 2.768336 37 H 3.257082 6.387255 7.988586 10.134647 3.502392 38 H 3.793043 1.917694 4.052204 9.744840 1.934180 39 H 5.279635 3.545859 4.959920 11.538310 2.710563 40 H 7.586500 6.078245 5.814402 15.074208 4.730544 41 H 7.581766 5.306427 5.862089 14.000441 4.714285 42 H 6.411707 3.228129 2.153186 12.902563 4.016870 43 H 3.359291 7.332821 8.684255 7.746475 5.836372 44 H 7.099476 2.103222 2.150451 11.912652 4.961054 45 H 4.111195 8.214964 9.827240 5.633538 7.107919 46 H 2.449448 5.890318 8.050111 5.652385 4.881781 47 H 5.847229 9.636944 11.397933 3.494361 8.904533 48 H 4.844671 7.767355 9.924310 3.495017 7.272359 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585994 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942848 5.583408 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688995 8.337943 6.626007 4.732208 27 C 5.223898 5.877198 7.086945 5.359090 4.123815 28 C 7.366373 7.826527 9.445902 7.698090 5.979929 29 C 6.586788 7.142421 8.357149 6.633820 5.509512 30 C 7.548998 8.030355 9.460034 7.706641 6.310261 31 C 8.923410 9.354768 10.760563 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408216 5.626192 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835309 8.594922 6.947811 4.863973 46 H 4.570996 5.313909 6.256712 4.578274 3.716737 47 H 8.305869 8.710985 10.422556 8.681290 6.876334 48 H 7.049163 7.596751 8.616390 6.950436 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309083 6.827799 4.543887 4.997723 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276091 9.178013 25 C 4.912314 4.342184 7.250775 5.585273 5.076636 26 C 9.127107 9.158258 2.511239 10.494064 10.524942 27 C 8.141657 7.607454 2.482774 9.440377 8.975648 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463136 8.776826 3.762801 10.745057 10.134844 30 C 10.483382 9.991464 4.273868 11.805614 11.364485 31 C 11.830077 11.210604 5.702421 13.137782 12.573777 32 H 2.737821 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798581 4.169404 5.116594 35 H 4.550983 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636827 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803170 7.102700 4.405634 5.371483 43 H 7.581470 8.341007 2.220580 8.923393 9.593665 44 H 5.798614 4.892380 7.953323 6.368241 5.533439 45 H 9.240198 9.540831 2.745885 10.611497 10.883336 46 H 7.392141 6.661573 2.670899 8.643590 8.015170 47 H 11.250885 11.180218 4.655769 12.619483 12.558921 48 H 9.811392 8.868669 4.630109 11.037425 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823631 2.538608 9.812088 0.000000 25 C 2.091004 7.662911 5.632883 7.947042 0.000000 26 C 8.830083 3.025596 11.106152 1.403782 9.024604 27 C 8.033582 3.778126 9.784115 1.403217 7.808601 28 C 9.876281 4.409581 12.213755 2.425957 9.857692 29 C 9.168195 4.960033 11.019564 2.426841 8.752814 30 C 10.034864 5.219181 12.180253 2.803777 9.738285 31 C 11.263783 6.624105 13.452011 4.232348 10.818171 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664018 3.871289 34 H 2.646796 4.614959 5.108078 6.065512 4.137734 35 H 6.410641 4.871330 5.727623 4.901476 6.527762 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009713 4.634092 5.932930 5.355597 7.593208 38 H 3.677139 5.671146 5.124484 5.635219 3.138936 39 H 4.687766 7.285968 3.372922 7.434891 4.276761 40 H 5.058223 8.515227 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850677 5.539499 42 H 1.081145 6.945168 5.175806 8.213265 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471453 44 H 3.136753 8.480560 6.223361 8.508594 1.081491 45 H 8.948283 2.727844 11.342771 2.165836 9.368839 46 H 7.467818 4.044525 8.888555 2.147345 7.142437 47 H 10.706130 5.068220 13.198765 3.408811 10.746314 48 H 9.523157 5.902198 11.179715 3.409988 8.888041 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708900 5.020608 6.821948 6.255258 7.063181 34 H 7.066275 6.558286 8.293723 7.864136 8.652204 35 H 6.255150 4.669623 7.192833 5.859457 7.028249 36 H 7.706673 6.350816 8.763924 7.593288 8.719442 37 H 6.541376 5.516115 7.632993 6.770988 7.737938 38 H 6.935034 5.329313 7.797759 6.404626 7.571088 39 H 8.812801 7.054092 9.703375 8.131133 9.404825 40 H 11.149471 10.262007 12.389702 11.594131 12.599193 41 H 11.223877 9.516800 12.161594 10.598434 11.881929 42 H 9.152443 8.580877 10.278430 9.771197 10.565867 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583577 8.222393 10.304548 9.046137 10.061694 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382985 3.251867 0.000000 34 H 10.015398 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749416 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045563 2.473855 4.854832 4.877627 1.774130 38 H 8.740983 4.034335 2.601022 3.460932 3.492714 39 H 10.555322 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494155 6.149628 4.650795 6.438174 41 H 13.028374 5.806306 6.602088 6.116052 5.556431 42 H 11.840606 4.914938 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397808 5.926898 44 H 11.045037 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867834 7.052013 6.736324 46 H 4.596554 5.573831 4.583456 6.086221 3.783257 47 H 2.676188 8.956407 7.685639 9.113509 8.221655 48 H 2.676179 8.048935 6.776292 8.410582 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508446 5.357776 4.701717 43 H 6.815416 5.592396 6.667604 8.347273 9.354874 44 H 7.266355 8.338940 3.662966 4.661074 7.154617 45 H 8.031790 6.782186 7.433326 9.307395 11.178182 46 H 5.501016 4.869550 4.466253 6.052952 9.516966 47 H 9.758064 8.562478 8.810647 10.753759 13.285687 48 H 7.826459 7.161952 6.521071 8.117818 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610393 0.000000 44 H 5.807099 4.167826 9.291371 0.000000 45 H 11.654809 9.148489 2.249661 10.009544 0.000000 46 H 8.508388 8.075615 4.798841 7.533022 4.298456 47 H 13.207273 11.061220 4.700574 11.198710 2.451503 48 H 10.550661 10.212786 6.348172 9.066597 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009977696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003157 -0.000002096 2 9 0.000000304 -0.000002325 -0.000000767 3 9 -0.000000166 0.000001418 -0.000000220 4 8 -0.000000193 0.000001487 0.000000604 5 7 0.000000023 -0.000001077 0.000002970 6 7 0.000000059 -0.000000241 -0.000001314 7 7 -0.000000198 0.000000372 0.000003766 8 7 -0.000000044 -0.000001078 0.000005228 9 7 -0.000000249 0.000002444 -0.000000041 10 6 -0.000000015 0.000000070 0.000000092 11 6 0.000000115 -0.000000380 -0.000001659 12 6 0.000000115 -0.000001358 0.000001308 13 6 -0.000000057 0.000000415 0.000000006 14 6 -0.000000022 0.000001095 -0.000002854 15 6 0.000000222 -0.000001050 -0.000001699 16 6 0.000000113 -0.000000778 -0.000000411 17 6 -0.000000256 0.000001993 0.000000337 18 6 0.000000177 -0.000001191 -0.000001516 19 6 0.000000079 -0.000000486 -0.000000497 20 6 -0.000000294 0.000002352 0.000000270 21 6 0.000000093 -0.000001866 0.000003798 22 6 0.000000429 -0.000002812 -0.000001852 23 6 -0.000000121 0.000001097 -0.000000145 24 6 0.000000085 -0.000000447 -0.000001168 25 6 -0.000000252 0.000000271 0.000005148 26 6 0.000000230 -0.000001313 -0.000001273 27 6 -0.000000092 0.000001201 -0.000000766 28 6 0.000000125 -0.000000558 -0.000001084 29 6 -0.000000129 0.000001939 -0.000000393 30 6 -0.000000036 0.000001073 -0.000000610 31 6 -0.000000413 0.000001748 -0.000000170 32 1 0.000000243 -0.000001351 -0.000002134 33 1 0.000000124 -0.000001496 0.000001434 34 1 0.000000266 -0.000002504 0.000000883 35 1 -0.000000157 0.000002071 -0.000002445 36 1 -0.000000081 0.000001575 -0.000002913 37 1 0.000000069 0.000000721 -0.000004105 38 1 -0.000000253 0.000001539 0.000001806 39 1 -0.000000378 0.000002948 0.000000650 40 1 0.000000206 -0.000001455 -0.000000822 41 1 -0.000000450 0.000003572 0.000000534 42 1 0.000000226 -0.000003044 0.000003461 43 1 0.000000542 -0.000003815 -0.000002001 44 1 -0.000000371 0.000001181 0.000006090 45 1 0.000000373 -0.000002626 -0.000001589 46 1 -0.000000208 0.000001905 -0.000000650 47 1 0.000000175 -0.000001316 -0.000001079 48 1 -0.000000395 0.000003237 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000039 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 74 Trust test= 0.00D+00 RLast= 7.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00021 0.00255 0.00303 0.00391 0.00438 Eigenvalues --- 0.00519 0.00997 0.01150 0.01373 0.01496 Eigenvalues --- 0.01789 0.01846 0.01946 0.02041 0.02066 Eigenvalues --- 0.02128 0.02140 0.02151 0.02166 0.02174 Eigenvalues --- 0.02186 0.02189 0.02201 0.02227 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02282 0.02450 Eigenvalues --- 0.02504 0.02558 0.02839 0.02976 0.03873 Eigenvalues --- 0.04801 0.04911 0.05287 0.05594 0.05600 Eigenvalues --- 0.05689 0.05895 0.05973 0.06279 0.06677 Eigenvalues --- 0.07105 0.08189 0.08828 0.09330 0.12193 Eigenvalues --- 0.13530 0.14227 0.15257 0.15959 0.15991 Eigenvalues --- 0.16003 0.16004 0.16010 0.16018 0.16038 Eigenvalues --- 0.16060 0.16109 0.16433 0.17127 0.17348 Eigenvalues --- 0.17870 0.18662 0.20088 0.20777 0.22063 Eigenvalues --- 0.22574 0.22644 0.23107 0.23557 0.24051 Eigenvalues --- 0.24217 0.24295 0.24703 0.24957 0.25047 Eigenvalues --- 0.25066 0.25805 0.25882 0.26464 0.27145 Eigenvalues --- 0.27763 0.28537 0.29422 0.30429 0.31695 Eigenvalues --- 0.32470 0.33221 0.34040 0.34448 0.34502 Eigenvalues --- 0.34542 0.34604 0.34853 0.35099 0.35204 Eigenvalues --- 0.35404 0.35420 0.35472 0.35497 0.35530 Eigenvalues --- 0.35550 0.35617 0.35975 0.36101 0.36452 Eigenvalues --- 0.38526 0.41052 0.41288 0.42270 0.42580 Eigenvalues --- 0.43061 0.44012 0.44410 0.45117 0.46297 Eigenvalues --- 0.46541 0.46949 0.47197 0.47600 0.47771 Eigenvalues --- 0.47937 0.48611 0.49931 0.50774 0.52105 Eigenvalues --- 0.53033 0.54861 0.56303 0.57068 0.61460 Eigenvalues --- 0.64928 0.67159 1.27724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.37066905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22136 0.77864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 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3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.646088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714513 2.562695 2 9 0 -3.569187 -1.142768 1.731906 3 9 0 -7.010344 -1.112177 -1.438203 4 8 0 -0.873559 0.290275 -1.258481 5 7 0 -2.130715 2.040709 0.730753 6 7 0 1.550277 -1.017723 0.229856 7 7 0 -1.823378 2.743142 -0.382138 8 7 0 -3.484785 3.761554 0.751164 9 7 0 8.660964 0.929664 -1.670677 10 6 0 -1.561303 -0.209814 -0.138802 11 6 0 -0.886714 -1.562264 0.256169 12 6 0 -1.438145 0.801590 1.025631 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805309 -2.513694 -0.940743 15 6 0 0.478424 -1.383336 0.866203 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519364 -0.242477 -1.770090 18 6 0 2.652168 -0.968557 1.055224 19 6 0 -5.304170 -1.134884 0.170773 20 6 0 -4.851004 -0.456601 -2.113592 21 6 0 -3.122147 2.659641 1.390310 22 6 0 2.404217 -1.316039 2.361010 23 6 0 -5.722418 -0.899780 -1.130729 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665702 3.762725 -0.326420 26 6 0 5.113805 -0.522458 1.273540 27 6 0 4.033870 -0.212328 -0.863938 28 6 0 6.325760 -0.139193 0.723652 29 6 0 5.240878 0.172565 -1.425722 30 6 0 6.396820 0.211573 -0.633212 31 6 0 7.644694 0.607337 -1.205050 32 1 0 -1.527029 -2.012007 1.020948 33 1 0 -0.380154 1.026613 1.182502 34 1 0 -1.859325 0.401275 1.947619 35 1 0 -0.152185 -2.100509 -1.710756 36 1 0 -1.796840 -2.677958 -1.370252 37 1 0 -0.403919 -3.479709 -0.623569 38 1 0 -1.072263 1.245536 -1.315173 39 1 0 -2.815625 0.095728 -2.522176 40 1 0 -5.989074 -1.482689 0.934830 41 1 0 -5.210879 -0.286109 -3.121964 42 1 0 -3.535538 2.282934 2.315553 43 1 0 3.087328 -1.361051 3.197083 44 1 0 -2.680008 4.529057 -1.089410 45 1 0 5.080889 -0.791455 2.324016 46 1 0 3.135434 -0.244039 -1.469698 47 1 0 7.219369 -0.110087 1.337858 48 1 0 5.294592 0.443756 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611008 4.273457 6.297563 0.000000 5 N 5.075912 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130653 4.811923 7 N 5.930661 4.755767 6.548540 2.772489 1.351442 8 N 7.156472 5.002135 6.401262 4.786121 2.189801 9 N 9.352683 12.862703 15.805476 9.564824 11.111329 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672588 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916176 4.081851 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260471 9.980078 4.400982 5.660118 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140504 5.872912 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641547 11.141223 5.201012 6.619008 25 C 7.072794 5.396003 6.623945 4.017266 2.090255 26 C 4.702403 8.717180 12.437697 6.551351 7.703734 27 C 4.977178 8.087681 11.095683 4.948852 6.754356 28 C 6.077503 9.996684 13.545183 7.479538 8.732925 29 C 6.294682 9.450817 12.318407 6.117856 7.904475 30 C 6.767070 10.331956 13.496384 7.297642 8.827514 31 C 8.191640 11.723468 14.757413 8.524320 10.067796 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270987 3.895893 7.443248 2.596929 2.072904 34 H 3.416329 2.313920 6.347230 3.356059 2.059650 35 H 4.384978 4.944197 6.934366 2.537869 5.198580 36 H 4.784387 3.888625 5.443980 3.110522 5.176052 37 H 3.821413 4.585682 7.064962 3.851811 5.940625 38 H 5.208251 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186078 6.699457 44 H 8.005955 6.396879 7.120182 4.610761 3.131548 45 H 4.433124 8.677432 12.667087 7.032772 7.909923 46 H 4.909746 7.483977 10.182901 4.049955 6.147714 47 H 6.775522 10.845028 14.532565 8.508629 9.613458 48 H 7.118558 9.938801 12.446158 6.288800 8.243837 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717764 12.704493 0.000000 10 C 3.235823 2.974533 4.501509 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588011 2.428959 3.609079 10.453635 1.547259 13 C 4.676165 3.424827 4.416698 11.841532 1.535095 14 C 3.026056 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702992 12.939796 2.577683 17 C 5.504730 3.703607 4.731827 12.237001 2.548759 18 C 1.377612 5.989427 7.754263 6.865815 4.444629 19 C 6.855702 5.240296 5.255675 14.236512 3.867899 20 C 6.839810 4.733161 5.278846 13.590113 3.844845 21 C 6.058152 2.198942 1.324472 12.296510 3.606687 22 C 2.315172 6.471041 7.940648 7.774610 4.816445 23 C 7.399810 5.388300 5.502414 14.509310 4.332995 24 C 2.454827 6.710399 8.605263 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752728 4.127465 26 C 3.746104 7.844101 9.620883 4.833157 6.830046 27 C 2.830774 6.578320 8.656238 4.833733 5.641967 28 C 4.880665 8.714303 10.557621 3.511189 7.934392 29 C 4.216428 7.589509 9.682813 3.511437 6.933400 30 C 5.073957 8.604856 10.590797 2.591975 7.984594 31 C 6.468516 9.740803 11.732057 1.163403 9.303494 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968738 2.734495 4.159890 9.481131 2.160950 34 H 4.073039 3.303544 3.919835 11.137672 2.194401 35 H 2.799424 5.293304 7.178514 9.319611 2.833969 36 H 4.064470 5.510481 6.986908 11.066655 2.768336 37 H 3.257083 6.387255 7.988586 10.134649 3.502392 38 H 3.793042 1.917694 4.052204 9.744838 1.934180 39 H 5.279635 3.545859 4.959920 11.538310 2.710563 40 H 7.586500 6.078246 5.814403 15.074207 4.730544 41 H 7.581766 5.306428 5.862090 14.000442 4.714285 42 H 6.411706 3.228129 2.153186 12.902559 4.016871 43 H 3.359291 7.332820 8.684254 7.746475 5.836372 44 H 7.099475 2.103222 2.150451 11.912647 4.961054 45 H 4.111196 8.214959 9.827234 5.633538 7.107918 46 H 2.449448 5.890319 8.050112 5.652385 4.881782 47 H 5.847229 9.636938 11.397927 3.494361 8.904531 48 H 4.844671 7.767355 9.924309 3.495017 7.272359 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834908 5.829557 20 C 4.749090 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532381 24 C 4.942848 5.583407 7.054604 5.333734 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688992 8.337943 6.626008 4.732208 27 C 5.223898 5.877198 7.086945 5.359090 4.123815 28 C 7.366373 7.826524 9.445901 7.698091 5.979929 29 C 6.586788 7.142420 8.357149 6.633821 5.509512 30 C 7.548998 8.030353 9.460034 7.706642 6.310261 31 C 8.923410 9.354766 10.760563 9.011839 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131098 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982586 45 H 6.362580 6.835306 8.594921 6.947812 4.863973 46 H 4.570996 5.313910 6.256713 4.578273 3.716737 47 H 8.305869 8.710982 10.422555 8.681291 6.876334 48 H 7.049163 7.596751 8.616390 6.950436 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827798 4.543887 4.997724 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276090 9.178013 25 C 4.912315 4.342185 7.250774 5.585274 5.076637 26 C 9.127106 9.158258 2.511239 10.494063 10.524942 27 C 8.141657 7.607454 2.482774 9.440377 8.975649 28 C 10.326688 10.156568 3.780616 11.685561 11.535629 29 C 9.463136 8.776827 3.762801 10.745057 10.134845 30 C 10.483381 9.991464 4.273868 11.805613 11.364485 31 C 11.830076 11.210604 5.702420 13.137781 12.573777 32 H 2.737820 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632063 5.471891 5.749143 34 H 2.893270 4.122076 4.798581 4.169403 5.116594 35 H 4.550983 3.846258 4.098336 5.569159 4.994357 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803170 7.102698 4.405635 5.371483 43 H 7.581469 8.341007 2.220580 8.923393 9.593665 44 H 5.798615 4.892381 7.953322 6.368243 5.533440 45 H 9.240197 9.540830 2.745885 10.611496 10.883335 46 H 7.392142 6.661575 2.670899 8.643591 8.015171 47 H 11.250884 11.180217 4.655768 12.619482 12.558920 48 H 9.811392 8.868670 4.630109 11.037426 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823629 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947040 0.000000 26 C 8.830079 3.025596 11.106152 1.403782 9.024599 27 C 8.033581 3.778126 9.784115 1.403217 7.808600 28 C 9.876277 4.409581 12.213754 2.425957 9.857687 29 C 9.168193 4.960033 11.019564 2.426841 8.752812 30 C 10.034860 5.219181 12.180253 2.803777 9.738281 31 C 11.263779 6.624104 13.452011 4.232348 10.818166 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664016 3.871289 34 H 2.646796 4.614959 5.108078 6.065510 4.137734 35 H 6.410641 4.871330 5.727624 4.901476 6.527762 36 H 6.153625 5.781524 4.316185 6.398549 6.582318 37 H 7.009714 4.634092 5.932931 5.355598 7.593208 38 H 3.677139 5.671146 5.124485 5.635218 3.138936 39 H 4.687766 7.285968 3.372922 7.434891 4.276762 40 H 5.058224 8.515227 2.162735 9.990026 6.336397 41 H 5.779348 9.439992 2.145526 9.850678 5.539499 42 H 1.081145 6.945168 5.175806 8.213263 3.150622 43 H 7.614983 1.080595 9.826207 2.948837 8.471453 44 H 3.136753 8.480559 6.223362 8.508592 1.081491 45 H 8.948278 2.727844 11.342770 2.165836 9.368834 46 H 7.467819 4.044525 8.888556 2.147345 7.142438 47 H 10.706125 5.068220 13.198765 3.408811 10.746308 48 H 9.523156 5.902198 11.179716 3.409988 8.888040 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708897 5.020608 6.821945 6.255256 7.063179 34 H 7.066272 6.558285 8.293721 7.864135 8.652202 35 H 6.255151 4.669623 7.192834 5.859457 7.028249 36 H 7.706674 6.350816 8.763925 7.593288 8.719443 37 H 6.541379 5.516115 7.632996 6.770988 7.737939 38 H 6.935032 5.329313 7.797757 6.404626 7.571087 39 H 8.812801 7.054093 9.703375 8.131134 9.404825 40 H 11.149470 10.262007 12.389701 11.594131 12.599192 41 H 11.223877 9.516801 12.161594 10.598435 11.881929 42 H 9.152439 8.580876 10.278425 9.771196 10.565864 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583572 8.222392 10.304543 9.046135 10.061690 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382982 3.251867 0.000000 34 H 10.015396 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266357 4.749416 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045564 2.473855 4.854832 4.877627 1.774130 38 H 8.740982 4.034335 2.601022 3.460932 3.492714 39 H 10.555322 4.319346 4.530198 4.581150 3.546233 40 H 13.958041 4.494155 6.149627 4.650795 6.438175 41 H 13.028375 5.806306 6.602088 6.116052 5.556432 42 H 11.840602 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397807 5.926898 44 H 11.045032 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867830 7.052010 6.736325 46 H 4.596554 5.573831 4.583457 6.086222 3.783256 47 H 2.676188 8.956407 7.685635 9.113505 8.221657 48 H 2.676179 8.048935 6.776291 8.410581 6.060064 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931217 6.132752 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701718 43 H 6.815416 5.592397 6.667604 8.347273 9.354873 44 H 7.266356 8.338940 3.662966 4.661075 7.154618 45 H 8.031791 6.782189 7.433324 9.307395 11.178181 46 H 5.501016 4.869549 4.466254 6.052954 9.516966 47 H 9.758066 8.562480 8.810644 10.753758 13.285685 48 H 7.826459 7.161952 6.521071 8.117819 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807100 4.167826 9.291370 0.000000 45 H 11.654809 9.148484 2.249661 10.009538 0.000000 46 H 8.508389 8.075616 4.798841 7.533023 4.298456 47 H 13.207273 11.061214 4.700574 11.198704 2.451503 48 H 10.550662 10.212785 6.348172 9.066596 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010126757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 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 0.000000475 -0.000003100 -0.000002093 2 9 0.000000304 -0.000002319 -0.000000774 3 9 -0.000000158 0.000001416 -0.000000216 4 8 -0.000000208 0.000001503 0.000000608 5 7 0.000000120 -0.000001098 0.000002897 6 7 0.000000087 -0.000000211 -0.000001371 7 7 -0.000000259 0.000000337 0.000003809 8 7 -0.000000096 -0.000001036 0.000005166 9 7 -0.000000329 0.000002419 -0.000000001 10 6 -0.000000025 0.000000089 0.000000089 11 6 0.000000115 -0.000000388 -0.000001679 12 6 0.000000099 -0.000001325 0.000001324 13 6 -0.000000040 0.000000414 0.000000021 14 6 -0.000000026 0.000001096 -0.000002848 15 6 0.000000173 -0.000001108 -0.000001669 16 6 0.000000111 -0.000000777 -0.000000408 17 6 -0.000000253 0.000001986 0.000000334 18 6 0.000000207 -0.000001196 -0.000001433 19 6 0.000000087 -0.000000482 -0.000000491 20 6 -0.000000290 0.000002349 0.000000267 21 6 0.000000115 -0.000001870 0.000003800 22 6 0.000000426 -0.000002832 -0.000001880 23 6 -0.000000135 0.000001097 -0.000000148 24 6 0.000000092 -0.000000447 -0.000001136 25 6 -0.000000225 0.000000267 0.000005186 26 6 0.000000190 -0.000001361 -0.000001286 27 6 -0.000000153 0.000001213 -0.000000704 28 6 0.000000102 -0.000000643 -0.000000912 29 6 -0.000000290 0.000001977 -0.000000512 30 6 -0.000000161 0.000001022 -0.000000504 31 6 -0.000000006 0.000001877 -0.000000363 32 1 0.000000236 -0.000001346 -0.000002133 33 1 0.000000124 -0.000001502 0.000001430 34 1 0.000000271 -0.000002510 0.000000888 35 1 -0.000000152 0.000002074 -0.000002450 36 1 -0.000000085 0.000001575 -0.000002915 37 1 0.000000070 0.000000720 -0.000004100 38 1 -0.000000251 0.000001526 0.000001805 39 1 -0.000000380 0.000002946 0.000000643 40 1 0.000000203 -0.000001453 -0.000000825 41 1 -0.000000447 0.000003569 0.000000536 42 1 0.000000214 -0.000003061 0.000003492 43 1 0.000000524 -0.000003814 -0.000002026 44 1 -0.000000377 0.000001180 0.000006090 45 1 0.000000376 -0.000002644 -0.000001621 46 1 -0.000000211 0.000001931 -0.000000656 47 1 0.000000211 -0.000001331 -0.000001095 48 1 -0.000000375 0.000003271 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000020 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 75 DE= -2.23D-11 DEPred=-1.65D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 6.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00224 0.00266 0.00313 0.00486 Eigenvalues --- 0.00535 0.00980 0.01119 0.01382 0.01495 Eigenvalues --- 0.01786 0.01823 0.01940 0.02040 0.02065 Eigenvalues --- 0.02128 0.02140 0.02153 0.02165 0.02174 Eigenvalues --- 0.02185 0.02187 0.02201 0.02225 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02437 Eigenvalues --- 0.02503 0.02561 0.02790 0.02977 0.03858 Eigenvalues --- 0.04797 0.04916 0.05190 0.05581 0.05597 Eigenvalues --- 0.05683 0.05836 0.05979 0.06279 0.06625 Eigenvalues --- 0.07091 0.08029 0.08849 0.09353 0.12350 Eigenvalues --- 0.13509 0.14620 0.15265 0.15936 0.15986 Eigenvalues --- 0.16002 0.16003 0.16008 0.16017 0.16018 Eigenvalues --- 0.16058 0.16108 0.16397 0.16789 0.17368 Eigenvalues --- 0.17896 0.18588 0.19789 0.20820 0.22109 Eigenvalues --- 0.22585 0.22725 0.23042 0.23659 0.23942 Eigenvalues --- 0.24195 0.24218 0.24691 0.24946 0.25034 Eigenvalues --- 0.25072 0.25692 0.25847 0.26422 0.27120 Eigenvalues --- 0.27767 0.28469 0.29415 0.30546 0.31654 Eigenvalues --- 0.32247 0.33295 0.33652 0.34444 0.34494 Eigenvalues --- 0.34535 0.34555 0.34804 0.34866 0.35193 Eigenvalues --- 0.35400 0.35436 0.35456 0.35495 0.35510 Eigenvalues --- 0.35535 0.35612 0.35903 0.36090 0.36344 Eigenvalues --- 0.38233 0.41053 0.41295 0.42246 0.42652 Eigenvalues --- 0.42996 0.43827 0.44291 0.45424 0.46176 Eigenvalues --- 0.46443 0.46868 0.47214 0.47600 0.47828 Eigenvalues --- 0.47935 0.48566 0.49617 0.50740 0.52022 Eigenvalues --- 0.53106 0.54800 0.56161 0.56741 0.61083 Eigenvalues --- 0.64385 0.67540 1.27119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.13672340D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93145 0.06855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 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0.00000 0.00000 0.00314 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 0.00000 0.00000 0.00000 0.00000 -3.11819 D90 0.02375 0.00000 0.00000 0.00000 0.00000 0.02375 D91 0.02249 0.00000 0.00000 0.00000 0.00000 0.02249 D92 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.541187D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562697 2 9 0 -3.569188 -1.142769 1.731905 3 9 0 -7.010342 -1.112180 -1.438208 4 8 0 -0.873559 0.290278 -1.258479 5 7 0 -2.130718 2.040709 0.730755 6 7 0 1.550277 -1.017721 0.229857 7 7 0 -1.823382 2.743143 -0.382135 8 7 0 -3.484791 3.761553 0.751165 9 7 0 8.660967 0.929656 -1.670680 10 6 0 -1.561303 -0.209812 -0.138800 11 6 0 -0.886713 -1.562262 0.256171 12 6 0 -1.438148 0.801591 1.025634 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805308 -2.513692 -0.940742 15 6 0 0.478424 -1.383333 0.866204 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519363 -0.242477 -1.770090 18 6 0 2.652169 -0.968555 1.055224 19 6 0 -5.304170 -1.134886 0.170770 20 6 0 -4.851001 -0.456602 -2.113594 21 6 0 -3.122152 2.659640 1.390312 22 6 0 2.404218 -1.316035 2.361011 23 6 0 -5.722416 -0.899782 -1.130732 24 6 0 3.948878 -0.565542 0.491434 25 6 0 -2.665707 3.762725 -0.326417 26 6 0 5.113806 -0.522459 1.273539 27 6 0 4.033871 -0.212329 -0.863939 28 6 0 6.325761 -0.139196 0.723650 29 6 0 5.240879 0.172563 -1.425724 30 6 0 6.396822 0.211569 -0.633214 31 6 0 7.644696 0.607331 -1.205053 32 1 0 -1.527029 -2.012006 1.020949 33 1 0 -0.380157 1.026615 1.182504 34 1 0 -1.859327 0.401275 1.947621 35 1 0 -0.152184 -2.100506 -1.710755 36 1 0 -1.796839 -2.677956 -1.370251 37 1 0 -0.403917 -3.479706 -0.623568 38 1 0 -1.072264 1.245539 -1.315170 39 1 0 -2.815623 0.095730 -2.522175 40 1 0 -5.989074 -1.482693 0.934826 41 1 0 -5.210876 -0.286109 -3.121967 42 1 0 -3.535543 2.282931 2.315554 43 1 0 3.087329 -1.361046 3.197084 44 1 0 -2.680013 4.529058 -1.089407 45 1 0 5.080891 -0.791455 2.324015 46 1 0 3.135435 -0.244039 -1.469698 47 1 0 7.219371 -0.110091 1.337856 48 1 0 5.294593 0.443752 -2.474775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075911 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130653 4.811925 7 N 5.930659 4.755766 6.548539 2.772488 1.351442 8 N 7.156471 5.002134 6.401261 4.786121 2.189802 9 N 9.352683 12.862706 15.805476 9.564826 11.111337 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536701 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959267 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008941 10.154287 5.140502 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641549 11.141222 5.201012 6.619012 25 C 7.072792 5.396002 6.623944 4.017266 2.090255 26 C 4.702402 8.717183 12.437698 6.551351 7.703738 27 C 4.977178 8.087684 11.095682 4.948853 6.754361 28 C 6.077503 9.996687 13.545183 7.479539 8.732931 29 C 6.294682 9.450820 12.318407 6.117858 7.904481 30 C 6.767070 10.331959 13.496384 7.297643 8.827520 31 C 8.191640 11.723471 14.757413 8.524321 10.067803 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270985 3.895894 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944197 6.934364 2.537870 5.198580 36 H 4.784388 3.888624 5.443978 3.110523 5.176051 37 H 3.821415 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866802 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819356 11.113542 6.186077 6.699458 44 H 8.005953 6.396878 7.120181 4.610761 3.131548 45 H 4.433123 8.677435 12.667087 7.032772 7.909926 46 H 4.909746 7.483979 10.182900 4.049956 6.147718 47 H 6.775521 10.845031 14.532565 8.508629 9.613464 48 H 7.118558 9.938804 12.446157 6.288802 8.243843 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613555 10.717773 12.704503 0.000000 10 C 3.235824 2.974532 4.501509 10.399031 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453641 1.547259 13 C 4.676165 3.424826 4.416697 11.841534 1.535095 14 C 3.026055 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317760 4.702991 12.939798 2.577683 17 C 5.504729 3.703606 4.731826 12.237001 2.548759 18 C 1.377612 5.989429 7.754266 6.865815 4.444630 19 C 6.855703 5.240296 5.255674 14.236513 3.867899 20 C 6.839809 4.733160 5.278845 13.590113 3.844845 21 C 6.058154 2.198941 1.324473 12.296520 3.606686 22 C 2.315172 6.471041 7.940650 7.774610 4.816445 23 C 7.399809 5.388300 5.502413 14.509311 4.332995 24 C 2.454827 6.710403 8.605269 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752738 4.127464 26 C 3.746104 7.844106 9.620889 4.833157 6.830047 27 C 2.830775 6.578325 8.656245 4.833733 5.641968 28 C 4.880665 8.714308 10.557629 3.511189 7.934393 29 C 4.216428 7.589516 9.682821 3.511438 6.933402 30 C 5.073957 8.604863 10.590806 2.591975 7.984595 31 C 6.468517 9.740811 11.732067 1.163403 9.303496 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481138 2.160950 34 H 4.073041 3.303544 3.919835 11.137678 2.194402 35 H 2.799424 5.293305 7.178513 9.319610 2.833969 36 H 4.064469 5.510481 6.986907 11.066654 2.768336 37 H 3.257081 6.387255 7.988586 10.134645 3.502392 38 H 3.793043 1.917694 4.052203 9.744842 1.934180 39 H 5.279634 3.545859 4.959920 11.538310 2.710563 40 H 7.586501 6.078245 5.814402 15.074209 4.730544 41 H 7.581765 5.306427 5.862089 14.000440 4.714285 42 H 6.411709 3.228129 2.153186 12.902568 4.016870 43 H 3.359291 7.332821 8.684256 7.746475 5.836372 44 H 7.099477 2.103222 2.150451 11.912657 4.961054 45 H 4.111195 8.214963 9.827239 5.633539 7.107919 46 H 2.449448 5.890324 8.050117 5.652385 4.881783 47 H 5.847229 9.636944 11.397935 3.494361 8.904533 48 H 4.844671 7.767362 9.924318 3.495017 7.272361 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457015 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583410 7.054604 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688996 8.337943 6.626007 4.732208 27 C 5.223898 5.877202 7.086946 5.359088 4.123815 28 C 7.366373 7.826529 9.445903 7.698090 5.979929 29 C 6.586788 7.142424 8.357150 6.633819 5.509512 30 C 7.548998 8.030358 9.460035 7.706640 6.310262 31 C 8.923411 9.354772 10.760564 9.011838 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828874 4.236818 3.133587 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870740 2.131099 3.653953 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408216 5.626193 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835309 8.594921 6.947811 4.863973 46 H 4.570997 5.313913 6.256714 4.578272 3.716737 47 H 8.305869 8.710986 10.422556 8.681290 6.876334 48 H 7.049164 7.596756 8.616392 6.950434 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827801 4.543887 4.997723 22 C 6.662684 7.301186 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178013 25 C 4.912314 4.342184 7.250776 5.585273 5.076636 26 C 9.127108 9.158257 2.511239 10.494064 10.524942 27 C 8.141658 7.607454 2.482774 9.440378 8.975648 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463137 8.776826 3.762801 10.745058 10.134844 30 C 10.483383 9.991464 4.273868 11.805615 11.364484 31 C 11.830078 11.210604 5.702421 13.137783 12.573777 32 H 2.737821 3.858824 4.307628 3.969753 4.826327 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122076 4.798583 4.169404 5.116594 35 H 4.550982 3.846256 4.098335 5.569157 4.994355 36 H 3.348036 3.009738 5.347771 4.130034 3.849011 37 H 4.528145 4.636827 4.296962 5.490139 5.579955 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803170 7.102702 4.405634 5.371483 43 H 7.581470 8.341006 2.220580 8.923394 9.593665 44 H 5.798614 4.892379 7.953324 6.368241 5.533439 45 H 9.240199 9.540830 2.745885 10.611498 10.883335 46 H 7.392142 6.661574 2.670899 8.643591 8.015170 47 H 11.250886 11.180217 4.655768 12.619484 12.558920 48 H 9.811393 8.868670 4.630109 11.037426 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823634 2.538608 9.812088 0.000000 25 C 2.091004 7.662911 5.632883 7.947044 0.000000 26 C 8.830085 3.025596 11.106152 1.403782 9.024605 27 C 8.033586 3.778126 9.784115 1.403217 7.808606 28 C 9.876284 4.409581 12.213755 2.425957 9.857694 29 C 9.168200 4.960033 11.019564 2.426841 8.752819 30 C 10.034868 5.219180 12.180253 2.803777 9.738289 31 C 11.263787 6.624105 13.452011 4.232348 10.818176 32 H 4.950264 4.211275 4.844383 5.688427 6.038170 33 H 3.198201 3.824870 6.132031 4.664021 3.871289 34 H 2.646796 4.614960 5.108079 6.065514 4.137734 35 H 6.410641 4.871331 5.727621 4.901475 6.527762 36 H 6.153625 5.781524 4.316183 6.398548 6.582317 37 H 7.009713 4.634092 5.932930 5.355596 7.593208 38 H 3.677139 5.671145 5.124484 5.635219 3.138936 39 H 4.687766 7.285967 3.372922 7.434890 4.276761 40 H 5.058224 8.515229 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850677 5.539498 42 H 1.081145 6.945169 5.175806 8.213268 3.150622 43 H 7.614985 1.080595 9.826208 2.948836 8.471453 44 H 3.136752 8.480560 6.223361 8.508596 1.081491 45 H 8.948283 2.727844 11.342771 2.165836 9.368838 46 H 7.467824 4.044525 8.888556 2.147345 7.142443 47 H 10.706132 5.068220 13.198765 3.408811 10.746315 48 H 9.523164 5.902198 11.179715 3.409988 8.888048 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708901 5.020613 6.821950 6.255262 7.063185 34 H 7.066276 6.558289 8.293725 7.864139 8.652207 35 H 6.255150 4.669622 7.192833 5.859455 7.028248 36 H 7.706673 6.350814 8.763924 7.593287 8.719441 37 H 6.541376 5.516112 7.632993 6.770985 7.737936 38 H 6.935034 5.329315 7.797759 6.404629 7.571090 39 H 8.812800 7.054092 9.703374 8.131133 9.404825 40 H 11.149472 10.262008 12.389703 11.594132 12.599194 41 H 11.223876 9.516799 12.161593 10.598434 11.881928 42 H 9.152445 8.580881 10.278432 9.771203 10.565872 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583578 8.222398 10.304550 9.046143 10.061698 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382989 3.251866 0.000000 34 H 10.015401 2.606351 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473855 4.854832 4.877627 1.774130 38 H 8.740986 4.034335 2.601022 3.460932 3.492714 39 H 10.555322 4.319346 4.530198 4.581150 3.546232 40 H 13.958043 4.494156 6.149628 4.650795 6.438173 41 H 13.028374 5.806307 6.602088 6.116052 5.556430 42 H 11.840610 4.914938 3.580306 2.546705 6.846372 43 H 6.634977 5.143113 4.667217 5.397809 5.926899 44 H 11.045042 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867833 7.052014 6.736324 46 H 4.596554 5.573831 4.583462 6.086226 3.783255 47 H 2.676188 8.956407 7.685640 9.113510 8.221655 48 H 2.676179 8.048935 6.776298 8.410586 6.060063 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822131 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521624 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508446 5.357776 4.701718 43 H 6.815416 5.592397 6.667603 8.347272 9.354875 44 H 7.266355 8.338940 3.662966 4.661074 7.154617 45 H 8.031790 6.782187 7.433325 9.307394 11.178183 46 H 5.501015 4.869547 4.466257 6.052953 9.516967 47 H 9.758064 8.562477 8.810646 10.753758 13.285687 48 H 7.826458 7.161949 6.521075 8.117818 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807099 4.167826 9.291371 0.000000 45 H 11.654808 9.148489 2.249660 10.009542 0.000000 46 H 8.508388 8.075621 4.798841 7.533028 4.298456 47 H 13.207272 11.061222 4.700574 11.198711 2.451503 48 H 10.550660 10.212793 6.348172 9.066605 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009260697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000003219 -0.000002058 2 9 0.000000313 -0.000002317 -0.000000753 3 9 -0.000000177 0.000001419 -0.000000216 4 8 -0.000000192 0.000001458 0.000000591 5 7 -0.000000091 -0.000000981 0.000003011 6 7 0.000000109 -0.000000281 -0.000001246 7 7 -0.000000124 0.000000399 0.000003701 8 7 -0.000000010 -0.000001147 0.000005302 9 7 -0.000000310 0.000002435 -0.000000013 10 6 -0.000000005 0.000000053 0.000000091 11 6 0.000000091 -0.000000365 -0.000001651 12 6 0.000000127 -0.000001375 0.000001297 13 6 -0.000000069 0.000000417 -0.000000007 14 6 -0.000000019 0.000001095 -0.000002858 15 6 0.000000278 -0.000000987 -0.000001738 16 6 0.000000119 -0.000000774 -0.000000431 17 6 -0.000000246 0.000001983 0.000000346 18 6 0.000000158 -0.000001178 -0.000001628 19 6 0.000000066 -0.000000478 -0.000000498 20 6 -0.000000292 0.000002348 0.000000267 21 6 0.000000065 -0.000001900 0.000003874 22 6 0.000000445 -0.000002775 -0.000001870 23 6 -0.000000113 0.000001101 -0.000000133 24 6 0.000000091 -0.000000448 -0.000001187 25 6 -0.000000256 0.000000238 0.000005097 26 6 0.000000123 -0.000001365 -0.000001311 27 6 -0.000000118 0.000001206 -0.000000669 28 6 0.000000110 -0.000000653 -0.000000864 29 6 -0.000000353 0.000001956 -0.000000481 30 6 -0.000000158 0.000001051 -0.000000591 31 6 -0.000000063 0.000001854 -0.000000327 32 1 0.000000246 -0.000001357 -0.000002131 33 1 0.000000123 -0.000001491 0.000001435 34 1 0.000000265 -0.000002497 0.000000879 35 1 -0.000000159 0.000002068 -0.000002439 36 1 -0.000000076 0.000001575 -0.000002909 37 1 0.000000067 0.000000723 -0.000004105 38 1 -0.000000255 0.000001558 0.000001801 39 1 -0.000000378 0.000002941 0.000000651 40 1 0.000000208 -0.000001451 -0.000000818 41 1 -0.000000452 0.000003570 0.000000530 42 1 0.000000248 -0.000003016 0.000003417 43 1 0.000000542 -0.000003811 -0.000001986 44 1 -0.000000368 0.000001184 0.000006080 45 1 0.000000403 -0.000002640 -0.000001605 46 1 -0.000000171 0.000001930 -0.000000637 47 1 0.000000234 -0.000001325 -0.000001079 48 1 -0.000000367 0.000003273 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000024 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 76 Trust test= 0.00D+00 RLast= 6.79D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00214 0.00290 0.00318 0.00484 Eigenvalues --- 0.00524 0.00986 0.01150 0.01383 0.01497 Eigenvalues --- 0.01787 0.01829 0.01940 0.02041 0.02065 Eigenvalues --- 0.02128 0.02140 0.02151 0.02165 0.02174 Eigenvalues --- 0.02186 0.02188 0.02201 0.02225 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02439 Eigenvalues --- 0.02504 0.02552 0.02805 0.02970 0.03856 Eigenvalues --- 0.04792 0.04916 0.05225 0.05573 0.05599 Eigenvalues --- 0.05686 0.05853 0.05984 0.06286 0.06630 Eigenvalues --- 0.07095 0.08061 0.08859 0.09337 0.12341 Eigenvalues --- 0.13472 0.14610 0.15277 0.15958 0.15988 Eigenvalues --- 0.16003 0.16004 0.16013 0.16017 0.16045 Eigenvalues --- 0.16059 0.16109 0.16432 0.16839 0.17350 Eigenvalues --- 0.17930 0.18644 0.19939 0.20762 0.22108 Eigenvalues --- 0.22583 0.22729 0.23067 0.23624 0.24013 Eigenvalues --- 0.24204 0.24246 0.24698 0.24945 0.25032 Eigenvalues --- 0.25085 0.25726 0.25843 0.26430 0.27092 Eigenvalues --- 0.27760 0.28496 0.29415 0.30525 0.31653 Eigenvalues --- 0.32438 0.33371 0.33718 0.34445 0.34494 Eigenvalues --- 0.34535 0.34602 0.34761 0.34873 0.35121 Eigenvalues --- 0.35402 0.35442 0.35456 0.35499 0.35509 Eigenvalues --- 0.35542 0.35620 0.35891 0.36097 0.36276 Eigenvalues --- 0.38274 0.41205 0.41241 0.42208 0.42566 Eigenvalues --- 0.43010 0.43548 0.44329 0.45455 0.46243 Eigenvalues --- 0.46440 0.46939 0.47204 0.47598 0.47848 Eigenvalues --- 0.47915 0.48589 0.49977 0.50699 0.52029 Eigenvalues --- 0.53033 0.54733 0.56087 0.56824 0.61165 Eigenvalues --- 0.64413 0.67198 1.27348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.61076729D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.94090357D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 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-0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.831506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714535 2.562690 2 9 0 -3.569182 -1.142759 1.731911 3 9 0 -7.010352 -1.112166 -1.438184 4 8 0 -0.873561 0.290261 -1.258492 5 7 0 -2.130702 2.040708 0.730742 6 7 0 1.550274 -1.017728 0.229856 7 7 0 -1.823367 2.743135 -0.382153 8 7 0 -3.484761 3.761561 0.751153 9 7 0 8.660954 0.929701 -1.670662 10 6 0 -1.561302 -0.209821 -0.138807 11 6 0 -0.886717 -1.562272 0.256166 12 6 0 -1.438136 0.801587 1.025622 13 6 0 -3.038212 -0.457605 -0.476237 14 6 0 -0.805315 -2.513704 -0.940744 15 6 0 0.478421 -1.383347 0.866200 16 6 0 -3.968979 -0.907487 0.461860 17 6 0 -3.519369 -0.242483 -1.770088 18 6 0 2.652165 -0.968567 1.055223 19 6 0 -5.304172 -1.134874 0.170786 20 6 0 -4.851011 -0.456603 -2.113584 21 6 0 -3.122126 2.659648 1.390302 22 6 0 2.404215 -1.316058 2.361007 23 6 0 -5.722423 -0.899774 -1.130716 24 6 0 3.948873 -0.565544 0.491436 25 6 0 -2.665684 3.762723 -0.326435 26 6 0 5.113802 -0.522466 1.273541 27 6 0 4.033863 -0.212314 -0.863932 28 6 0 6.325755 -0.139192 0.723657 29 6 0 5.240869 0.172589 -1.425713 30 6 0 6.396813 0.211590 -0.633204 31 6 0 7.644685 0.607365 -1.205039 32 1 0 -1.527033 -2.012012 1.020945 33 1 0 -0.380143 1.026606 1.182487 34 1 0 -1.859314 0.401277 1.947612 35 1 0 -0.152188 -2.100523 -1.710758 36 1 0 -1.796845 -2.677965 -1.370254 37 1 0 -0.403928 -3.479720 -0.623569 38 1 0 -1.072261 1.245523 -1.315185 39 1 0 -2.815631 0.095716 -2.522178 40 1 0 -5.989074 -1.482673 0.934846 41 1 0 -5.210889 -0.286113 -3.121956 42 1 0 -3.535514 2.282947 2.315549 43 1 0 3.087326 -1.361075 3.197080 44 1 0 -2.679990 4.529052 -1.089428 45 1 0 5.080888 -0.791475 2.324014 46 1 0 3.135427 -0.244020 -1.469690 47 1 0 7.219365 -0.110091 1.337862 48 1 0 5.294582 0.443792 -2.474761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753069 4.678898 0.000000 4 O 4.611016 4.273457 6.297563 0.000000 5 N 5.075922 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336725 8.722132 3.130653 4.811912 7 N 5.930672 4.755766 6.548539 2.772488 1.351442 8 N 7.156481 5.002136 6.401266 4.786122 2.189801 9 N 9.352683 12.862691 15.805477 9.564818 11.111296 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833195 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969963 6.386108 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420112 2.919236 14 C 3.916172 4.081855 6.380771 2.822737 5.029233 15 C 1.749953 4.146135 7.839991 3.023762 4.306973 16 C 5.229508 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659988 18 C 2.538000 6.260464 9.980077 4.400985 5.660109 19 C 6.536696 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661205 21 C 5.959276 3.843807 6.111073 4.205490 1.342024 22 C 1.711993 6.008932 10.154285 5.140510 5.872913 23 C 7.497786 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641538 11.141223 5.201011 6.618991 25 C 7.072805 5.396003 6.623946 4.017266 2.090255 26 C 4.702403 8.717171 12.437697 6.551353 7.703721 27 C 4.977178 8.087672 11.095684 4.948845 6.754328 28 C 6.077503 9.996675 13.545183 7.479538 8.732907 29 C 6.294682 9.450807 12.318408 6.117848 7.904443 30 C 6.767070 10.331945 13.496385 7.297637 8.827487 31 C 8.191641 11.723457 14.757414 8.524314 10.067765 32 H 2.767163 2.330546 6.076498 3.305045 4.107696 33 H 3.270999 3.895893 7.443247 2.596930 2.072904 34 H 3.416334 2.313919 6.347229 3.356059 2.059650 35 H 4.384974 4.944202 6.934375 2.537868 5.198579 36 H 4.784383 3.888633 5.443987 3.110516 5.176052 37 H 3.821405 4.585685 7.064966 3.851810 5.940625 38 H 5.208260 4.606876 6.390208 0.977354 2.436890 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938227 2.570356 2.609896 5.841447 5.229044 41 H 8.360963 5.195101 2.599138 4.755747 5.453891 42 H 5.866809 3.475230 6.139365 4.881655 2.131617 43 H 2.446111 6.819346 11.113538 6.186085 6.699459 44 H 8.005966 6.396878 7.120183 4.610761 3.131548 45 H 4.433124 8.677425 12.667086 7.032778 7.909918 46 H 4.909746 7.483967 10.182902 4.049943 6.147681 47 H 6.775522 10.845019 14.532565 8.508630 9.613442 48 H 7.118557 9.938790 12.446160 6.288789 8.243799 6 7 8 9 10 6 N 0.000000 7 N 5.089214 0.000000 8 N 6.961676 2.254286 0.000000 9 N 7.613555 10.717732 12.704449 0.000000 10 C 3.235820 2.974532 4.501511 10.399019 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588000 2.428959 3.609080 10.453611 1.547259 13 C 4.676163 3.424826 4.416701 11.841526 1.535095 14 C 3.026061 5.383569 7.030000 10.099508 2.553918 15 C 1.299030 4.887173 6.495393 8.873539 2.558842 16 C 5.525227 4.317760 4.702995 12.939788 2.577683 17 C 5.504731 3.703607 4.731831 12.237000 2.548759 18 C 1.377611 5.989421 7.754252 6.865815 4.444627 19 C 6.855701 5.240295 5.255678 14.236507 3.867899 20 C 6.839811 4.733160 5.278850 13.590115 3.844845 21 C 6.058139 2.198942 1.324472 12.296471 3.606688 22 C 2.315172 6.471045 7.940647 7.774611 4.816446 23 C 7.399810 5.388299 5.502418 14.509309 4.332995 24 C 2.454827 6.710385 8.605243 5.395752 5.557497 25 C 6.398162 1.323693 1.353545 11.752689 4.127465 26 C 3.746104 7.844092 9.620866 4.833157 6.830043 27 C 2.830774 6.578292 8.656205 4.833733 5.641958 28 C 4.880664 8.714287 10.557597 3.511189 7.934387 29 C 4.216428 7.589476 9.682773 3.511438 6.933390 30 C 5.073957 8.604830 10.590762 2.591975 7.984586 31 C 6.468516 9.740773 11.732017 1.163403 9.303485 32 H 3.329300 4.966681 6.102428 10.940453 2.143384 33 H 2.968724 2.734495 4.159889 9.481102 2.160950 34 H 4.073027 3.303544 3.919835 11.137647 2.194401 35 H 2.799429 5.293302 7.178515 9.319621 2.833970 36 H 4.064473 5.510478 6.986911 11.066665 2.768335 37 H 3.257091 6.387254 7.988588 10.134667 3.502392 38 H 3.793039 1.917694 4.052204 9.744823 1.934180 39 H 5.279637 3.545860 4.959924 11.538311 2.710563 40 H 7.586498 6.078245 5.814406 15.074201 4.730544 41 H 7.581769 5.306427 5.862095 14.000446 4.714285 42 H 6.411693 3.228129 2.153186 12.902518 4.016873 43 H 3.359291 7.332827 8.684255 7.746476 5.836375 44 H 7.099466 2.103222 2.150451 11.912606 4.961054 45 H 4.111196 8.214959 9.827227 5.633539 7.107918 46 H 2.449447 5.890285 8.050075 5.652385 4.881770 47 H 5.847229 9.636926 11.397905 3.494361 8.904528 48 H 4.844671 7.767314 9.924262 3.495017 7.272347 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906176 3.070691 0.000000 15 C 1.505907 2.910763 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815234 4.491025 17 C 3.574690 3.638352 1.397083 3.634879 4.922795 18 C 3.676229 4.457004 5.914968 4.280830 2.221021 19 C 4.438904 4.407590 2.451919 4.834913 5.829556 20 C 4.749090 4.804724 2.442775 4.687737 6.175825 21 C 4.909983 2.534010 3.634319 6.129027 5.439157 22 C 3.914231 4.585993 6.197330 4.757835 2.438782 23 C 5.074092 5.089159 2.798008 5.178689 6.532380 24 C 4.942848 5.583392 7.054601 5.333739 3.585148 25 C 5.644442 3.478974 4.239385 6.575096 6.147342 26 C 6.174340 6.688981 8.337941 6.626012 4.732208 27 C 5.223898 5.877175 7.086940 5.359099 4.123814 28 C 7.366373 7.826509 9.445898 7.698097 5.979929 29 C 6.586788 7.142394 8.357143 6.633831 5.509511 30 C 7.548998 8.030331 9.460029 7.706650 6.310261 31 C 8.923411 9.354743 10.760558 9.011849 7.720641 32 H 1.094147 2.815007 2.634653 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150022 2.577798 34 H 2.768115 1.089819 2.828873 4.236818 3.133582 35 H 2.167495 4.190904 3.542930 1.090969 2.748221 36 H 2.172176 4.239832 2.696342 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718958 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766806 3.870740 2.131098 3.653954 4.951718 40 H 5.147912 5.092850 3.427756 5.608228 6.468622 41 H 5.633717 5.711318 3.427793 5.397123 7.034029 42 H 5.103224 2.873558 3.943602 6.408221 5.626189 43 H 4.947976 5.465541 7.199425 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835302 8.594921 6.947813 4.863973 46 H 4.570996 5.313883 6.256707 4.578285 3.716736 47 H 8.305869 8.710969 10.422553 8.681295 6.876334 48 H 7.049163 7.596722 8.616383 6.950448 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647959 6.826230 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160950 2.425645 0.000000 21 C 3.782012 4.309087 6.827786 4.543890 4.997728 22 C 6.662679 7.301189 1.373790 8.015555 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925288 7.809834 1.470284 9.276087 9.178015 25 C 4.912316 4.342187 7.250766 5.585275 5.076639 26 C 9.127101 9.158259 2.511239 10.494059 10.524944 27 C 8.141651 7.607454 2.482774 9.440373 8.975650 28 C 10.326682 10.156569 3.780616 11.685557 11.535631 29 C 9.463129 8.776825 3.762801 10.745053 10.134846 30 C 10.483375 9.991464 4.273868 11.805609 11.364486 31 C 11.830069 11.210604 5.702421 13.137777 12.573779 32 H 2.737819 3.858821 4.307627 3.969750 4.826324 33 H 4.140019 4.492553 3.632052 5.471891 5.749144 34 H 2.893269 4.122075 4.798570 4.169402 5.116593 35 H 4.550989 3.846263 4.098338 5.569167 4.994365 36 H 3.348045 3.009739 5.347773 4.130045 3.849015 37 H 4.528149 4.636829 4.296969 5.490145 5.579958 38 H 4.022974 2.899904 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620218 3.867717 2.148203 40 H 2.152983 3.867064 8.657356 1.083441 3.411882 41 H 3.843460 2.165800 8.929849 3.401653 1.084155 42 H 3.715228 4.803175 7.102685 4.405639 5.371488 43 H 7.581465 8.341009 2.220580 8.923388 9.593665 44 H 5.798615 4.892382 7.953315 6.368243 5.533442 45 H 9.240194 9.540833 2.745886 10.611493 10.883338 46 H 7.392135 6.661573 2.670899 8.643587 8.015172 47 H 11.250879 11.180219 4.655769 12.619478 12.558922 48 H 9.811384 8.868668 4.630109 11.037421 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876696 0.000000 23 C 5.078047 8.854810 0.000000 24 C 7.823609 2.538608 9.812087 0.000000 25 C 2.091004 7.662913 5.632885 7.947023 0.000000 26 C 8.830062 3.025596 11.106151 1.403782 9.024587 27 C 8.033550 3.778126 9.784115 1.403217 7.808569 28 C 9.876253 4.409581 12.213753 2.425957 9.857667 29 C 9.168157 4.960033 11.019563 2.426841 8.752775 30 C 10.034827 5.219181 12.180252 2.803777 9.738250 31 C 11.263742 6.624105 13.452010 4.232348 10.818130 32 H 4.950268 4.211274 4.844380 5.688427 6.038172 33 H 3.198200 3.824870 6.132031 4.663998 3.871289 34 H 2.646796 4.614955 5.108077 6.065494 4.137734 35 H 6.410642 4.871329 5.727632 4.901481 6.527761 36 H 6.153629 5.781523 4.316191 6.398554 6.582317 37 H 7.009716 4.634090 5.932935 5.355608 7.593208 38 H 3.677140 5.671152 5.124484 5.635213 3.138936 39 H 4.687770 7.285972 3.372922 7.434894 4.276764 40 H 5.058226 8.515221 2.162735 9.990021 6.336397 41 H 5.779352 9.439994 2.145526 9.850682 5.539501 42 H 1.081145 6.945162 5.175811 8.213241 3.150622 43 H 7.614982 1.080595 9.826205 2.948837 8.471457 44 H 3.136753 8.480563 6.223363 8.508576 1.081491 45 H 8.948269 2.727844 11.342770 2.165836 9.368831 46 H 7.467785 4.044524 8.888556 2.147345 7.142402 47 H 10.706103 5.068220 13.198764 3.408811 10.746291 48 H 9.523114 5.902198 11.179715 3.409988 8.887994 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708883 5.020579 6.821926 6.255225 7.063152 34 H 7.066259 6.558263 8.293704 7.864110 8.652180 35 H 6.255154 4.669633 7.192839 5.859467 7.028257 36 H 7.706677 6.350824 8.763930 7.593297 8.719450 37 H 6.541385 5.516132 7.633006 6.771007 7.737955 38 H 6.935031 5.329298 7.797753 6.404609 7.571075 39 H 8.812805 7.054093 9.703379 8.131134 9.404827 40 H 11.149464 10.262002 12.389695 11.594126 12.599187 41 H 11.223881 9.516805 12.161598 10.598439 11.881934 42 H 9.152419 8.580844 10.278399 9.771159 10.565830 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583562 8.222361 10.304524 9.046097 10.061658 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382954 3.251869 0.000000 34 H 10.015372 2.606355 1.778875 0.000000 35 H 8.269198 3.059450 4.266353 4.749416 0.000000 36 H 9.998159 2.496823 4.716713 4.527016 1.776029 37 H 9.045582 2.473855 4.854830 4.877628 1.774130 38 H 8.740968 4.034335 2.601023 3.460932 3.492712 39 H 10.555324 4.319343 4.530199 4.581150 3.546237 40 H 13.958035 4.494154 6.149627 4.650793 6.438183 41 H 13.028379 5.806303 6.602088 6.116051 5.556440 42 H 11.840564 4.914943 3.580305 2.546705 6.846375 43 H 6.634977 5.143111 4.667220 5.397805 5.926897 44 H 11.044995 6.969111 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867825 7.052002 6.736325 46 H 4.596554 5.573831 4.583423 6.086197 3.783270 47 H 2.676188 8.956407 7.685620 9.113490 8.221660 48 H 2.676179 8.048936 6.776256 8.410553 6.060078 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990215 4.822129 0.000000 39 H 3.171460 4.712194 2.412100 0.000000 40 H 4.931226 6.132757 6.056464 4.951067 0.000000 41 H 4.521627 6.288715 4.768498 2.498557 4.300578 42 H 6.420184 7.187042 4.508447 5.357780 4.701722 43 H 6.815414 5.592394 6.667612 8.347278 9.354866 44 H 7.266354 8.338939 3.662966 4.661077 7.154618 45 H 8.031792 6.782191 7.433329 9.307400 11.178175 46 H 5.501026 4.869570 4.466234 6.052953 9.516962 47 H 9.758070 8.562489 8.810642 10.753763 13.285679 48 H 7.826470 7.161974 6.521048 8.117817 11.943935 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610387 0.000000 44 H 5.807102 4.167826 9.291377 0.000000 45 H 11.654813 9.148471 2.249661 10.009537 0.000000 46 H 8.508393 8.075583 4.798840 7.532986 4.298456 47 H 13.207278 11.061190 4.700574 11.198688 2.451503 48 H 10.550666 10.212744 6.348173 9.066548 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013702636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3419 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000615 -0.000003051 -0.000002126 2 9 0.000000304 -0.000002333 -0.000000756 3 9 -0.000000121 0.000001419 -0.000000213 4 8 -0.000000220 0.000001515 0.000000625 5 7 0.000000231 -0.000001103 0.000002751 6 7 0.000000027 -0.000000165 -0.000001569 7 7 -0.000000289 0.000000303 0.000003909 8 7 -0.000000152 -0.000000998 0.000005156 9 7 -0.000000300 0.000002415 -0.000000014 10 6 -0.000000036 0.000000139 0.000000073 11 6 0.000000146 -0.000000443 -0.000001718 12 6 0.000000069 -0.000001298 0.000001355 13 6 0.000000006 0.000000405 0.000000067 14 6 -0.000000033 0.000001108 -0.000002840 15 6 0.000000008 -0.000001152 -0.000001582 16 6 0.000000099 -0.000000766 -0.000000442 17 6 -0.000000277 0.000001992 0.000000304 18 6 0.000000286 -0.000001263 -0.000001158 19 6 0.000000077 -0.000000488 -0.000000503 20 6 -0.000000262 0.000002356 0.000000271 21 6 0.000000088 -0.000001855 0.000003810 22 6 0.000000345 -0.000002838 -0.000001849 23 6 -0.000000182 0.000001079 -0.000000132 24 6 0.000000115 -0.000000443 -0.000001098 25 6 -0.000000195 0.000000236 0.000005200 26 6 0.000000344 -0.000001330 -0.000001260 27 6 -0.000000137 0.000001234 -0.000000801 28 6 0.000000122 -0.000000577 -0.000001136 29 6 -0.000000045 0.000002016 -0.000000472 30 6 -0.000000108 0.000001012 -0.000000443 31 6 -0.000000279 0.000001800 -0.000000249 32 1 0.000000235 -0.000001336 -0.000002135 33 1 0.000000129 -0.000001515 0.000001426 34 1 0.000000280 -0.000002514 0.000000889 35 1 -0.000000149 0.000002074 -0.000002458 36 1 -0.000000085 0.000001577 -0.000002914 37 1 0.000000073 0.000000718 -0.000004095 38 1 -0.000000258 0.000001505 0.000001814 39 1 -0.000000381 0.000002951 0.000000641 40 1 0.000000205 -0.000001454 -0.000000830 41 1 -0.000000445 0.000003568 0.000000539 42 1 0.000000209 -0.000003078 0.000003506 43 1 0.000000504 -0.000003809 -0.000002077 44 1 -0.000000379 0.000001203 0.000006074 45 1 0.000000330 -0.000002653 -0.000001625 46 1 -0.000000269 0.000001923 -0.000000688 47 1 0.000000153 -0.000001337 -0.000001119 48 1 -0.000000399 0.000003249 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000038 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 77 DE= 4.09D-12 DEPred=-1.83D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00246 0.00309 0.00326 0.00493 Eigenvalues --- 0.00526 0.00986 0.01153 0.01380 0.01498 Eigenvalues --- 0.01790 0.01832 0.01948 0.02040 0.02066 Eigenvalues --- 0.02128 0.02140 0.02152 0.02165 0.02174 Eigenvalues --- 0.02186 0.02187 0.02201 0.02226 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02438 Eigenvalues --- 0.02504 0.02566 0.02812 0.02974 0.03862 Eigenvalues --- 0.04795 0.04915 0.05226 0.05577 0.05598 Eigenvalues --- 0.05687 0.05836 0.05996 0.06290 0.06633 Eigenvalues --- 0.07100 0.08029 0.08852 0.09334 0.12351 Eigenvalues --- 0.13382 0.14620 0.15260 0.15953 0.15987 Eigenvalues --- 0.16003 0.16004 0.16012 0.16017 0.16040 Eigenvalues --- 0.16060 0.16108 0.16439 0.16850 0.17370 Eigenvalues --- 0.17942 0.18636 0.19914 0.20702 0.22111 Eigenvalues --- 0.22577 0.22726 0.23066 0.23658 0.24026 Eigenvalues --- 0.24195 0.24244 0.24697 0.24951 0.25040 Eigenvalues --- 0.25083 0.25737 0.25844 0.26414 0.27119 Eigenvalues --- 0.27779 0.28491 0.29411 0.30483 0.31640 Eigenvalues --- 0.32422 0.33244 0.33692 0.34445 0.34494 Eigenvalues --- 0.34536 0.34598 0.34790 0.34856 0.35159 Eigenvalues --- 0.35403 0.35453 0.35457 0.35501 0.35511 Eigenvalues --- 0.35546 0.35624 0.35915 0.36096 0.36296 Eigenvalues --- 0.38214 0.41161 0.41258 0.42237 0.42613 Eigenvalues --- 0.43014 0.43736 0.44276 0.45455 0.46250 Eigenvalues --- 0.46445 0.46931 0.47208 0.47600 0.47804 Eigenvalues --- 0.47928 0.48585 0.49979 0.50825 0.51982 Eigenvalues --- 0.53051 0.54712 0.56098 0.56966 0.60977 Eigenvalues --- 0.64300 0.67185 1.27335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.57583321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.73955022D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 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0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.289396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714496 2.562696 2 9 0 -3.569190 -1.142780 1.731899 3 9 0 -7.010338 -1.112184 -1.438220 4 8 0 -0.873560 0.290290 -1.258472 5 7 0 -2.130727 2.040708 0.730769 6 7 0 1.550279 -1.017719 0.229853 7 7 0 -1.823389 2.743150 -0.382115 8 7 0 -3.484806 3.761547 0.751185 9 7 0 8.660977 0.929626 -1.670688 10 6 0 -1.561305 -0.209807 -0.138797 11 6 0 -0.886712 -1.562258 0.256168 12 6 0 -1.438153 0.801590 1.025642 13 6 0 -3.038210 -0.457599 -0.476239 14 6 0 -0.805305 -2.513682 -0.940748 15 6 0 0.478425 -1.383328 0.866201 16 6 0 -3.968981 -0.907498 0.461847 17 6 0 -3.519361 -0.242468 -1.770091 18 6 0 2.652170 -0.968549 1.055221 19 6 0 -5.304169 -1.134893 0.170761 20 6 0 -4.850998 -0.456595 -2.113598 21 6 0 -3.122165 2.659631 1.390326 22 6 0 2.404218 -1.316023 2.361009 23 6 0 -5.722414 -0.899783 -1.130741 24 6 0 3.948881 -0.565541 0.491430 25 6 0 -2.665718 3.762729 -0.326395 26 6 0 5.113802 -0.522423 1.273545 27 6 0 4.033883 -0.212369 -0.863953 28 6 0 6.325758 -0.139168 0.723655 29 6 0 5.240893 0.172515 -1.425739 30 6 0 6.396828 0.211555 -0.633220 31 6 0 7.644705 0.607308 -1.205060 32 1 0 -1.527026 -2.012005 1.020944 33 1 0 -0.380164 1.026617 1.182516 34 1 0 -1.859333 0.401269 1.947627 35 1 0 -0.152181 -2.100492 -1.710760 36 1 0 -1.796835 -2.677947 -1.370258 37 1 0 -0.403912 -3.479697 -0.623579 38 1 0 -1.072267 1.245551 -1.315159 39 1 0 -2.815620 0.095744 -2.522173 40 1 0 -5.989074 -1.482706 0.934814 41 1 0 -5.210871 -0.286098 -3.121971 42 1 0 -3.535558 2.282916 2.315564 43 1 0 3.087329 -1.361034 3.197082 44 1 0 -2.680024 4.529066 -1.089380 45 1 0 5.080878 -0.791384 2.324030 46 1 0 3.135452 -0.244105 -1.469719 47 1 0 7.219363 -0.110036 1.337868 48 1 0 5.294614 0.443671 -2.474798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611001 4.273456 6.297563 0.000000 5 N 5.075901 3.634010 6.201278 2.932834 0.000000 6 N 2.562361 5.336736 8.722131 3.130654 4.811933 7 N 5.930649 4.755768 6.548542 2.772490 1.351441 8 N 7.156462 5.002133 6.401259 4.786121 2.189802 9 N 9.352683 12.862716 15.805479 9.564835 11.111363 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672578 2.969965 6.386109 2.407773 1.449835 13 C 5.017654 2.372189 4.139045 2.420111 2.919235 14 C 3.916181 4.081847 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260477 9.980078 4.400980 5.660124 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136314 4.661204 21 C 5.959258 3.843804 6.111068 4.205489 1.342025 22 C 1.711993 6.008943 10.154288 5.140497 5.872908 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641555 11.141223 5.201013 6.619022 25 C 7.072782 5.396003 6.623945 4.017266 2.090255 26 C 4.702402 8.717183 12.437695 6.551344 7.703729 27 C 4.977179 8.087696 11.095687 4.948869 6.754399 28 C 6.077502 9.996689 13.545181 7.479535 8.732929 29 C 6.294682 9.450833 12.318412 6.117874 7.904521 30 C 6.767069 10.331967 13.496386 7.297649 8.827541 31 C 8.191640 11.723480 14.757415 8.524329 10.067827 32 H 2.767167 2.330546 6.076503 3.305045 4.107693 33 H 3.270974 3.895894 7.443248 2.596929 2.072904 34 H 3.416320 2.313922 6.347232 3.356059 2.059650 35 H 4.384982 4.944195 6.934360 2.537871 5.198581 36 H 4.784391 3.888619 5.443974 3.110525 5.176051 37 H 3.821422 4.585678 7.064958 3.851813 5.940625 38 H 5.208241 4.606876 6.390208 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325164 3.851440 40 H 6.938236 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866795 3.475224 6.139356 4.881652 2.131617 43 H 2.446110 6.819358 11.113543 6.186071 6.699452 44 H 8.005942 6.396879 7.120183 4.610762 3.131548 45 H 4.433122 8.677429 12.667081 7.032757 7.909897 46 H 4.909748 7.483997 10.182908 4.049985 6.147777 47 H 6.775521 10.845031 14.532562 8.508621 9.613451 48 H 7.118558 9.938821 12.446166 6.288827 8.243900 6 7 8 9 10 6 N 0.000000 7 N 5.089231 0.000000 8 N 6.961699 2.254287 0.000000 9 N 7.613556 10.717799 12.704538 0.000000 10 C 3.235827 2.974533 4.501508 10.399041 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588021 2.428959 3.609080 10.453661 1.547259 13 C 4.676167 3.424828 4.416696 11.841541 1.535095 14 C 3.026052 5.383572 7.029997 10.099489 2.553919 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525233 4.317762 4.702990 12.939806 2.577683 17 C 5.504729 3.703608 4.731824 12.237006 2.548759 18 C 1.377612 5.989431 7.754271 6.865815 4.444631 19 C 6.855704 5.240298 5.255673 14.236519 3.867899 20 C 6.839808 4.733162 5.278843 13.590116 3.844844 21 C 6.058162 2.198941 1.324473 12.296551 3.606685 22 C 2.315172 6.471034 7.940646 7.774610 4.816442 23 C 7.399810 5.388302 5.502411 14.509315 4.332995 24 C 2.454827 6.710411 8.605281 5.395752 5.557506 25 C 6.398181 1.323693 1.353545 11.752771 4.127465 26 C 3.746105 7.844093 9.620879 4.833157 6.830043 27 C 2.830775 6.578365 8.656290 4.833733 5.641984 28 C 4.880665 8.714304 10.557628 3.511189 7.934392 29 C 4.216429 7.589558 9.682870 3.511438 6.933418 30 C 5.073958 8.604882 10.590832 2.591975 7.984603 31 C 6.468517 9.740835 11.732098 1.163403 9.303505 32 H 3.329300 4.966680 6.102424 10.940452 2.143384 33 H 2.968751 2.734494 4.159891 9.481161 2.160950 34 H 4.073049 3.303544 3.919835 11.137697 2.194402 35 H 2.799420 5.293307 7.178514 9.319602 2.833970 36 H 4.064466 5.510483 6.986905 11.066647 2.768336 37 H 3.257076 6.387256 7.988585 10.134633 3.502392 38 H 3.793046 1.917696 4.052204 9.744858 1.934180 39 H 5.279633 3.545860 4.959918 11.538314 2.710562 40 H 7.586503 6.078248 5.814402 15.074216 4.730544 41 H 7.581764 5.306429 5.862087 14.000442 4.714285 42 H 6.411717 3.228129 2.153186 12.902599 4.016868 43 H 3.359291 7.332812 8.684251 7.746475 5.836370 44 H 7.099483 2.103222 2.150451 11.912691 4.961054 45 H 4.111196 8.214929 9.827205 5.633538 7.107907 46 H 2.449449 5.890389 8.050185 5.652385 4.881809 47 H 5.847229 9.636927 11.397920 3.494361 8.904527 48 H 4.844672 7.767425 9.924388 3.495017 7.272383 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922793 18 C 3.676229 4.457019 5.914970 4.280825 2.221021 19 C 4.438903 4.407592 2.451919 4.834903 5.829559 20 C 4.749089 4.804724 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089160 2.798008 5.178680 6.532381 24 C 4.942848 5.583419 7.054607 5.333729 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174340 6.688990 8.337940 6.626011 4.732209 27 C 5.223899 5.877232 7.086957 5.359074 4.123816 28 C 7.366373 7.826529 9.445901 7.698092 5.979929 29 C 6.586789 7.142455 8.357161 6.633806 5.509513 30 C 7.548998 8.030374 9.460040 7.706634 6.310262 31 C 8.923411 9.354790 10.760571 9.011831 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828874 4.236817 3.133589 35 H 2.167495 4.190907 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951714 40 H 5.147911 5.092851 3.427756 5.608218 6.468627 41 H 5.633716 5.711318 3.427793 5.397118 7.034026 42 H 5.103220 2.873557 3.943594 6.408214 5.626194 43 H 4.947976 5.465536 7.199424 5.796795 3.498554 44 H 6.490816 4.462021 5.036970 7.289510 6.982585 45 H 6.362580 6.835287 8.594912 6.947822 4.863973 46 H 4.570997 5.313960 6.256732 4.578248 3.716738 47 H 8.305869 8.710978 10.422552 8.681296 6.876334 48 H 7.049164 7.596799 8.616408 6.950415 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826227 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782007 4.309081 6.827806 4.543885 4.997721 22 C 6.662685 7.301184 1.373790 8.015561 8.567315 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809833 1.470284 9.276094 9.178013 25 C 4.912315 4.342185 7.250779 5.585274 5.076637 26 C 9.127106 9.158252 2.511239 10.494063 10.524938 27 C 8.141669 7.607462 2.482774 9.440386 8.975654 28 C 10.326690 10.156565 3.780616 11.685562 11.535626 29 C 9.463149 8.776835 3.762802 10.745067 10.134851 30 C 10.483389 9.991467 4.273868 11.805619 11.364486 31 C 11.830085 11.210608 5.702421 13.137788 12.573780 32 H 2.737822 3.858826 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632071 5.471892 5.749143 34 H 2.893272 4.122076 4.798588 4.169405 5.116595 35 H 4.550980 3.846254 4.098333 5.569154 4.994353 36 H 3.348032 3.009737 5.347769 4.130030 3.849009 37 H 4.528143 4.636827 4.296960 5.490137 5.579954 38 H 4.022974 2.899902 4.938864 5.077742 4.220618 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152984 3.867064 8.657364 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715220 4.803166 7.102708 4.405631 5.371479 43 H 7.581471 8.341004 2.220580 8.923396 9.593664 44 H 5.798615 4.892381 7.953325 6.368243 5.533440 45 H 9.240192 9.540820 2.745885 10.611492 10.883326 46 H 7.392158 6.661589 2.670900 8.643604 8.015181 47 H 11.250883 11.180211 4.655768 12.619481 12.558915 48 H 9.811409 8.868684 4.630110 11.037439 10.191879 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823646 2.538608 9.812089 0.000000 25 C 2.091004 7.662905 5.632884 7.947054 0.000000 26 C 8.830077 3.025595 11.106149 1.403782 9.024592 27 C 8.033628 3.778126 9.784122 1.403217 7.808650 28 C 9.876284 4.409580 12.213753 2.425958 9.857690 29 C 9.168245 4.960033 11.019571 2.426841 8.752867 30 C 10.034892 5.219180 12.180256 2.803777 9.738312 31 C 11.263816 6.624104 13.452015 4.232348 10.818205 32 H 4.950262 4.211276 4.844385 5.688427 6.038170 33 H 3.198202 3.824864 6.132032 4.664032 3.871289 34 H 2.646796 4.614959 5.108079 6.065524 4.137734 35 H 6.410641 4.871332 5.727619 4.901472 6.527763 36 H 6.153622 5.781525 4.316179 6.398546 6.582318 37 H 7.009712 4.634095 5.932928 5.355590 7.593208 38 H 3.677139 5.671139 5.124484 5.635223 3.138937 39 H 4.687764 7.285963 3.372922 7.434889 4.276761 40 H 5.058223 8.515231 2.162735 9.990031 6.336397 41 H 5.779346 9.439989 2.145526 9.850676 5.539499 42 H 1.081145 6.945168 5.175802 8.213281 3.150622 43 H 7.614981 1.080595 9.826208 2.948836 8.471445 44 H 3.136752 8.480552 6.223363 8.508605 1.081491 45 H 8.948252 2.727842 11.342764 2.165836 9.368801 46 H 7.467886 4.044526 8.888566 2.147345 7.142512 47 H 10.706120 5.068219 13.198761 3.408811 10.746297 48 H 9.523226 5.902198 11.179726 3.409988 8.888119 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078498 7.520845 8.394519 33 H 5.708893 5.020650 6.821950 6.255299 7.063203 34 H 7.066272 6.558317 8.293727 7.864168 8.652223 35 H 6.255154 4.669607 7.192835 5.859441 7.028242 36 H 7.706677 6.350802 8.763925 7.593275 8.719436 37 H 6.541384 5.516088 7.632996 6.770962 7.737926 38 H 6.935024 5.329341 7.797755 6.404656 7.571101 39 H 8.812794 7.054100 9.703370 8.131142 9.404827 40 H 11.149472 10.262016 12.389704 11.594141 12.599199 41 H 11.223871 9.516804 12.161589 10.598439 11.881929 42 H 9.152439 8.580921 10.278435 9.771245 10.565896 43 H 2.917166 4.325205 4.254201 5.325419 5.300664 44 H 9.583563 8.222443 10.304544 9.046193 10.061721 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383010 3.251864 0.000000 34 H 10.015419 2.606350 1.778875 0.000000 35 H 8.269181 3.059450 4.266360 4.749417 0.000000 36 H 9.998143 2.496823 4.716715 4.527012 1.776029 37 H 9.045549 2.473855 4.854833 4.877627 1.774130 38 H 8.740999 4.034335 2.601022 3.460932 3.492716 39 H 10.555325 4.319347 4.530198 4.581150 3.546231 40 H 13.958049 4.494157 6.149628 4.650796 6.438170 41 H 13.028375 5.806308 6.602088 6.116053 5.556427 42 H 11.840639 4.914935 3.580307 2.546704 6.846370 43 H 6.634976 5.143113 4.667211 5.397807 5.926900 44 H 11.045071 6.969109 4.766342 5.189957 7.122299 45 H 4.580832 6.844877 5.867807 7.051995 6.736334 46 H 4.596554 5.573830 4.583518 6.086266 3.783227 47 H 2.676188 8.956408 7.685630 9.113504 8.221661 48 H 2.676179 8.048934 6.776347 8.410624 6.060042 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171465 4.712195 2.412099 0.000000 40 H 4.931209 6.132748 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768497 2.498557 4.300578 42 H 6.420171 7.187035 4.508445 5.357773 4.701714 43 H 6.815417 5.592400 6.667596 8.347269 9.354878 44 H 7.266357 8.338941 3.662967 4.661075 7.154619 45 H 8.031800 6.782208 7.433302 9.307382 11.178179 46 H 5.500994 4.869508 4.466303 6.052968 9.516979 47 H 9.758070 8.562488 8.810635 10.753750 13.285686 48 H 7.826440 7.161915 6.521116 8.117833 11.943953 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485516 7.610392 0.000000 44 H 5.807100 4.167826 9.291362 0.000000 45 H 11.654799 9.148462 2.249658 10.009503 0.000000 46 H 8.508397 8.075678 4.798841 7.533099 4.298456 47 H 13.207266 11.061212 4.700572 11.198690 2.451503 48 H 10.550669 10.212851 6.348173 9.066680 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005713492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3514. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2387 2248. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 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 0.000000198 -0.000003164 -0.000002078 2 9 0.000000311 -0.000002292 -0.000000799 3 9 -0.000000234 0.000001413 -0.000000230 4 8 -0.000000190 0.000001522 0.000000590 5 7 -0.000000045 -0.000000841 0.000002972 6 7 0.000000072 -0.000000337 -0.000001019 7 7 -0.000000233 0.000000384 0.000003633 8 7 0.000000088 -0.000001147 0.000005205 9 7 -0.000000253 0.000002455 -0.000000034 10 6 0.000000042 -0.000000053 0.000000142 11 6 0.000000126 -0.000000304 -0.000001631 12 6 0.000000130 -0.000001373 0.000001245 13 6 -0.000000083 0.000000451 -0.000000070 14 6 -0.000000028 0.000001089 -0.000002851 15 6 0.000000481 -0.000001004 -0.000001811 16 6 0.000000181 -0.000000820 -0.000000240 17 6 -0.000000277 0.000002002 0.000000301 18 6 0.000000086 -0.000001029 -0.000001886 19 6 -0.000000046 -0.000000467 -0.000000600 20 6 -0.000000352 0.000002320 0.000000287 21 6 0.000000014 -0.000002007 0.000003956 22 6 0.000000519 -0.000002879 -0.000001874 23 6 0.000000030 0.000001130 -0.000000128 24 6 0.000000066 -0.000000465 -0.000001223 25 6 -0.000000184 0.000000213 0.000005113 26 6 0.000000158 -0.000001346 -0.000001355 27 6 -0.000000085 0.000001217 -0.000000660 28 6 0.000000085 -0.000000618 -0.000001100 29 6 -0.000000191 0.000001950 -0.000000286 30 6 0.000000021 0.000001121 -0.000000706 31 6 -0.000000479 0.000001723 -0.000000151 32 1 0.000000240 -0.000001396 -0.000002110 33 1 0.000000110 -0.000001472 0.000001435 34 1 0.000000231 -0.000002519 0.000000907 35 1 -0.000000172 0.000002066 -0.000002419 36 1 -0.000000097 0.000001563 -0.000002924 37 1 0.000000070 0.000000723 -0.000004119 38 1 -0.000000226 0.000001589 0.000001785 39 1 -0.000000376 0.000002930 0.000000655 40 1 0.000000227 -0.000001450 -0.000000794 41 1 -0.000000435 0.000003568 0.000000545 42 1 0.000000213 -0.000003015 0.000003482 43 1 0.000000611 -0.000003818 -0.000001913 44 1 -0.000000381 0.000001176 0.000006089 45 1 0.000000403 -0.000002682 -0.000001560 46 1 -0.000000157 0.000001960 -0.000000614 47 1 0.000000217 -0.000001355 -0.000001051 48 1 -0.000000407 0.000003289 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000060 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 78 DE= -1.68D-11 DEPred=-5.29D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00177 0.00314 0.00338 0.00489 Eigenvalues --- 0.00550 0.00977 0.01132 0.01383 0.01497 Eigenvalues --- 0.01789 0.01844 0.01947 0.02039 0.02065 Eigenvalues --- 0.02128 0.02143 0.02152 0.02164 0.02174 Eigenvalues --- 0.02186 0.02189 0.02203 0.02224 0.02231 Eigenvalues --- 0.02237 0.02260 0.02267 0.02284 0.02437 Eigenvalues --- 0.02504 0.02565 0.02968 0.03103 0.03866 Eigenvalues --- 0.04791 0.04908 0.05167 0.05564 0.05601 Eigenvalues --- 0.05686 0.05835 0.06004 0.06323 0.06620 Eigenvalues --- 0.07105 0.08008 0.08855 0.09339 0.12315 Eigenvalues --- 0.13480 0.14806 0.15162 0.15958 0.15994 Eigenvalues --- 0.16003 0.16004 0.16015 0.16019 0.16049 Eigenvalues --- 0.16063 0.16109 0.16506 0.16727 0.17311 Eigenvalues --- 0.17940 0.18599 0.19823 0.20793 0.22128 Eigenvalues --- 0.22589 0.22767 0.23029 0.23652 0.24096 Eigenvalues --- 0.24225 0.24299 0.24706 0.24950 0.25032 Eigenvalues --- 0.25116 0.25752 0.25826 0.26410 0.27043 Eigenvalues --- 0.27722 0.28478 0.29417 0.30370 0.31629 Eigenvalues --- 0.32463 0.33074 0.34164 0.34448 0.34510 Eigenvalues --- 0.34548 0.34603 0.34792 0.34872 0.35188 Eigenvalues --- 0.35406 0.35453 0.35499 0.35506 0.35509 Eigenvalues --- 0.35576 0.35659 0.35917 0.36110 0.36304 Eigenvalues --- 0.38291 0.40987 0.41228 0.42215 0.42612 Eigenvalues --- 0.42969 0.43945 0.44189 0.45616 0.46415 Eigenvalues --- 0.46781 0.46954 0.47202 0.47602 0.47906 Eigenvalues --- 0.48143 0.48666 0.50142 0.50695 0.52020 Eigenvalues --- 0.53089 0.54764 0.56076 0.57084 0.61015 Eigenvalues --- 0.64351 0.67253 1.27122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.54110956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16771 0.83229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 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1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 -0.00000 0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 -0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 0.00000 -0.00000 0.00000 0.00000 2.05664 A44 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 -0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 -0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 0.00000 0.00000 -0.00000 0.00000 2.09561 A54 1.92709 -0.00000 -0.00000 0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21202 0.00000 -0.00000 0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 -0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 -0.00000 -0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 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-3.07496 D43 1.12360 0.00000 -0.00000 0.00000 0.00000 1.12360 D44 -0.97643 -0.00000 -0.00000 0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 -0.00000 0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 -0.00000 0.00000 0.00000 -3.05307 D47 1.13008 -0.00000 -0.00000 0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 0.00000 -0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 -0.00000 0.00000 0.04731 D50 1.12370 0.00000 0.00000 -0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 -0.00000 0.00000 -2.01290 D52 -0.98915 -0.00000 0.00000 -0.00000 -0.00000 -0.98915 D53 2.15745 -0.00000 0.00000 -0.00000 -0.00000 2.15745 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07246 -0.00000 0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 -0.00000 0.00000 -0.00000 -0.00000 3.10748 D59 1.01961 -0.00000 0.00000 -0.00000 -0.00000 1.01961 D60 -3.11781 0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92769 0.00000 0.00002 -0.00001 0.00001 1.92769 D64 -1.24524 0.00000 0.00002 -0.00001 0.00001 -1.24523 D65 -2.17225 0.00000 0.00002 -0.00001 0.00001 -2.17224 D66 0.93801 0.00000 0.00002 -0.00001 0.00001 0.93802 D67 -0.11003 0.00000 0.00002 -0.00001 0.00001 -0.11003 D68 3.00023 0.00000 0.00002 -0.00001 0.00001 3.00023 D69 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11821 0.00000 0.00002 0.00001 0.00004 -3.11818 D90 0.02373 0.00000 0.00003 0.00001 0.00004 0.02376 D91 0.02246 0.00000 0.00003 0.00001 0.00004 0.02250 D92 -3.11878 0.00000 0.00003 0.00001 0.00004 -3.11874 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00001 0.00232 D103 0.00038 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D111 3.13966 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000025 0.000004 NO Predicted change in Energy=-2.103419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714501 2.562700 2 9 0 -3.569189 -1.142769 1.731904 3 9 0 -7.010340 -1.112184 -1.438213 4 8 0 -0.873558 0.290280 -1.258476 5 7 0 -2.130722 2.040710 0.730756 6 7 0 1.550278 -1.017720 0.229858 7 7 0 -1.823384 2.743145 -0.382133 8 7 0 -3.484797 3.761551 0.751163 9 7 0 8.660968 0.929650 -1.670684 10 6 0 -1.561303 -0.209811 -0.138798 11 6 0 -0.886713 -1.562260 0.256173 12 6 0 -1.438150 0.801593 1.025636 13 6 0 -3.038210 -0.457601 -0.476237 14 6 0 -0.805308 -2.513690 -0.940738 15 6 0 0.478425 -1.383330 0.866206 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519361 -0.242477 -1.770091 18 6 0 2.652170 -0.968553 1.055225 19 6 0 -5.304169 -1.134888 0.170768 20 6 0 -4.850999 -0.456603 -2.113596 21 6 0 -3.122158 2.659639 1.390310 22 6 0 2.404219 -1.316030 2.361012 23 6 0 -5.722414 -0.899784 -1.130735 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665711 3.762725 -0.326418 26 6 0 5.113810 -0.522467 1.273536 27 6 0 4.033870 -0.212322 -0.863938 28 6 0 6.325764 -0.139206 0.723646 29 6 0 5.240878 0.172568 -1.425724 30 6 0 6.396823 0.211566 -0.633216 31 6 0 7.644697 0.607326 -1.205056 32 1 0 -1.527028 -2.012004 1.020952 33 1 0 -0.380159 1.026618 1.182508 34 1 0 -1.859330 0.401277 1.947623 35 1 0 -0.152184 -2.100505 -1.710752 36 1 0 -1.796838 -2.677956 -1.370247 37 1 0 -0.403915 -3.479704 -0.623565 38 1 0 -1.072264 1.245541 -1.315167 39 1 0 -2.815620 0.095730 -2.522175 40 1 0 -5.989074 -1.482695 0.934823 41 1 0 -5.210872 -0.286111 -3.121969 42 1 0 -3.535550 2.282930 2.315552 43 1 0 3.087330 -1.361039 3.197085 44 1 0 -2.680017 4.529057 -1.089408 45 1 0 5.080895 -0.791469 2.324011 46 1 0 3.135432 -0.244026 -1.469695 47 1 0 7.219376 -0.110107 1.337850 48 1 0 5.294591 0.443762 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075909 3.634010 6.201277 2.932833 0.000000 6 N 2.562360 5.336733 8.722130 3.130652 4.811928 7 N 5.930657 4.755767 6.548540 2.772488 1.351441 8 N 7.156470 5.002133 6.401258 4.786120 2.189802 9 N 9.352683 12.862709 15.805474 9.564826 11.111343 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672585 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420111 2.919234 14 C 3.916178 4.081848 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229513 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260476 9.980078 4.400981 5.660123 19 C 6.536703 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843804 6.111067 4.205488 1.342025 22 C 1.711993 6.008943 10.154289 5.140501 5.872914 23 C 7.497790 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641552 11.141222 5.201011 6.619016 25 C 7.072791 5.396002 6.623943 4.017265 2.090255 26 C 4.702402 8.717187 12.437698 6.551352 7.703747 27 C 4.977178 8.087684 11.095680 4.948850 6.754361 28 C 6.077503 9.996691 13.545183 7.479540 8.732940 29 C 6.294682 9.450821 12.318404 6.117856 7.904483 30 C 6.767069 10.331961 13.496383 7.297643 8.827526 31 C 8.191640 11.723473 14.757411 8.524321 10.067809 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270982 3.895894 7.443248 2.596928 2.072904 34 H 3.416327 2.313921 6.347231 3.356059 2.059650 35 H 4.384980 4.944195 6.934360 2.537870 5.198580 36 H 4.784388 3.888621 5.443975 3.110525 5.176051 37 H 3.821416 4.585680 7.064960 3.851812 5.940625 38 H 5.208247 4.606876 6.390208 0.977354 2.436889 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938236 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475225 6.139357 4.881652 2.131617 43 H 2.446111 6.819358 11.113544 6.186074 6.699458 44 H 8.005951 6.396878 7.120180 4.610760 3.131548 45 H 4.433123 8.677440 12.667089 7.032774 7.909938 46 H 4.909747 7.483978 10.182896 4.049951 6.147714 47 H 6.775521 10.845036 14.532567 8.508631 9.613475 48 H 7.118558 9.938804 12.446154 6.288800 8.243842 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613556 10.717778 12.704512 0.000000 10 C 3.235825 2.974532 4.501508 10.399033 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453646 1.547259 13 C 4.676165 3.424826 4.416696 11.841534 1.535095 14 C 3.026055 5.383571 7.029997 10.099495 2.553918 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525231 4.317760 4.702990 12.939799 2.577683 17 C 5.504728 3.703606 4.731823 12.237000 2.548759 18 C 1.377612 5.989431 7.754270 6.865815 4.444630 19 C 6.855703 5.240296 5.255672 14.236514 3.867899 20 C 6.839808 4.733160 5.278842 13.590111 3.844844 21 C 6.058158 2.198941 1.324473 12.296528 3.606685 22 C 2.315172 6.471040 7.940652 7.774610 4.816445 23 C 7.399809 5.388300 5.502410 14.509310 4.332995 24 C 2.454827 6.710406 8.605274 5.395751 5.557504 25 C 6.398176 1.323693 1.353545 11.752745 4.127464 26 C 3.746104 7.844113 9.620900 4.833157 6.830049 27 C 2.830775 6.578324 8.656245 4.833733 5.641968 28 C 4.880665 8.714316 10.557641 3.511189 7.934396 29 C 4.216428 7.589515 9.682823 3.511438 6.933402 30 C 5.073957 8.604867 10.590813 2.591975 7.984597 31 C 6.468517 9.740815 11.732075 1.163403 9.303498 32 H 3.329300 4.966680 6.102424 10.940452 2.143384 33 H 2.968745 2.734495 4.159891 9.481144 2.160950 34 H 4.073044 3.303544 3.919835 11.137683 2.194402 35 H 2.799423 5.293305 7.178512 9.319608 2.833969 36 H 4.064469 5.510482 6.986905 11.066652 2.768336 37 H 3.257079 6.387255 7.988585 10.134642 3.502392 38 H 3.793043 1.917694 4.052202 9.744844 1.934180 39 H 5.279633 3.545858 4.959917 11.538308 2.710563 40 H 7.586501 6.078246 5.814401 15.074210 4.730544 41 H 7.581764 5.306427 5.862086 14.000438 4.714285 42 H 6.411712 3.228129 2.153186 12.902577 4.016869 43 H 3.359291 7.332819 8.684257 7.746475 5.836372 44 H 7.099479 2.103222 2.150451 11.912664 4.961053 45 H 4.111195 8.214973 9.827255 5.633539 7.107922 46 H 2.449448 5.890317 8.050112 5.652385 4.881781 47 H 5.847229 9.636955 11.397950 3.494361 8.904536 48 H 4.844672 7.767359 9.924316 3.495017 7.272360 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922793 18 C 3.676229 4.457018 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749089 4.804724 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634313 6.129023 5.439161 22 C 3.914231 4.585995 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942848 5.583414 7.054605 5.333731 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174339 6.689003 8.337945 6.626004 4.732208 27 C 5.223898 5.877203 7.086944 5.359089 4.123815 28 C 7.366372 7.826536 9.445904 7.698087 5.979929 29 C 6.586788 7.142426 8.357149 6.633819 5.509512 30 C 7.548998 8.030363 9.460035 7.706639 6.310262 31 C 8.923411 9.354776 10.760565 9.011836 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828874 4.236818 3.133589 35 H 2.167495 4.190906 3.542922 1.090969 2.748222 36 H 2.172176 4.239832 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653953 4.951715 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633716 5.711318 3.427793 5.397117 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465541 7.199426 5.796794 3.498554 44 H 6.490815 4.462022 5.036968 7.289508 6.982586 45 H 6.362579 6.835318 8.594924 6.947807 4.863973 46 H 4.570997 5.313911 6.256710 4.578275 3.716737 47 H 8.305868 8.710995 10.422559 8.681286 6.876334 48 H 7.049164 7.596756 8.616389 6.950435 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425644 0.000000 21 C 3.782007 4.309081 6.827805 4.543885 4.997721 22 C 6.662685 7.301186 1.373790 8.015562 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809831 1.470284 9.276092 9.178012 25 C 4.912313 4.342183 7.250778 5.585273 5.076635 26 C 9.127110 9.158258 2.511239 10.494067 10.524942 27 C 8.141658 7.607451 2.482774 9.440377 8.975645 28 C 10.326692 10.156568 3.780616 11.685564 11.535628 29 C 9.463137 8.776824 3.762801 10.745057 10.134841 30 C 10.483384 9.991463 4.273868 11.805615 11.364483 31 C 11.830079 11.210603 5.702421 13.137783 12.573775 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632070 5.471892 5.749143 34 H 2.893271 4.122076 4.798587 4.169404 5.116594 35 H 4.550979 3.846253 4.098335 5.569154 4.994352 36 H 3.348033 3.009738 5.347770 4.130031 3.849010 37 H 4.528144 4.636827 4.296960 5.490138 5.579954 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715221 4.803167 7.102707 4.405632 5.371480 43 H 7.581472 8.341006 2.220580 8.923396 9.593665 44 H 5.798613 4.892378 7.953326 6.368241 5.533438 45 H 9.240202 9.540831 2.745885 10.611501 10.883336 46 H 7.392140 6.661569 2.670899 8.643589 8.015166 47 H 11.250889 11.180218 4.655768 12.619487 12.558921 48 H 9.811392 8.868666 4.630109 11.037424 10.191864 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078041 8.854814 0.000000 24 C 7.823640 2.538608 9.812088 0.000000 25 C 2.091004 7.662912 5.632882 7.947048 0.000000 26 C 8.830096 3.025596 11.106153 1.403782 9.024614 27 C 8.033587 3.778126 9.784113 1.403217 7.808605 28 C 9.876295 4.409581 12.213755 2.425957 9.857704 29 C 9.168203 4.960033 11.019562 2.426841 8.752820 30 C 10.034875 5.219180 12.180252 2.803777 9.738294 31 C 11.263795 6.624104 13.452010 4.232348 10.818182 32 H 4.950263 4.211275 4.844384 5.688426 6.038170 33 H 3.198202 3.824870 6.132031 4.664025 3.871290 34 H 2.646796 4.614962 5.108079 6.065519 4.137734 35 H 6.410639 4.871331 5.727618 4.901475 6.527761 36 H 6.153623 5.781524 4.316180 6.398548 6.582317 37 H 7.009713 4.634091 5.932929 5.355593 7.593207 38 H 3.677138 5.671144 5.124484 5.635220 3.138935 39 H 4.687764 7.285966 3.372922 7.434888 4.276759 40 H 5.058222 8.515231 2.162735 9.990029 6.336395 41 H 5.779345 9.439991 2.145526 9.850675 5.539497 42 H 1.081145 6.945173 5.175803 8.213275 3.150622 43 H 7.614987 1.080595 9.826209 2.948836 8.471453 44 H 3.136753 8.480560 6.223360 8.508600 1.081491 45 H 8.948297 2.727843 11.342773 2.165836 9.368851 46 H 7.467820 4.044525 8.888552 2.147345 7.142436 47 H 10.706146 5.068220 13.198767 3.408811 10.746328 48 H 9.523163 5.902198 11.179712 3.409988 8.888045 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708909 5.020614 6.821958 6.255265 7.063190 34 H 7.066284 6.558291 8.293733 7.864142 8.652212 35 H 6.255148 4.669623 7.192831 5.859456 7.028247 36 H 7.706671 6.350815 8.763921 7.593287 8.719440 37 H 6.541370 5.516112 7.632987 6.770985 7.737933 38 H 6.935037 5.329313 7.797763 6.404628 7.571091 39 H 8.812800 7.054088 9.703374 8.131130 9.404823 40 H 11.149475 10.262007 12.389705 11.594132 12.599195 41 H 11.223875 9.516796 12.161592 10.598430 11.881926 42 H 9.152457 8.580883 10.278445 9.771206 10.565880 43 H 2.917167 4.325205 4.254202 5.325419 5.300664 44 H 9.583587 8.222396 10.304559 9.046142 10.061703 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382994 3.251865 0.000000 34 H 10.015407 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266359 4.749417 0.000000 36 H 9.998148 2.496823 4.716716 4.527012 1.776029 37 H 9.045557 2.473856 4.854833 4.877627 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492715 39 H 10.555320 4.319347 4.530198 4.581150 3.546230 40 H 13.958044 4.494156 6.149628 4.650796 6.438170 41 H 13.028371 5.806308 6.602088 6.116052 5.556427 42 H 11.840619 4.914937 3.580307 2.546705 6.846370 43 H 6.634976 5.143113 4.667217 5.397810 5.926899 44 H 11.045048 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867844 7.052023 6.736320 46 H 4.596554 5.573831 4.583459 6.086224 3.783258 47 H 2.676188 8.956406 7.685650 9.113519 8.221652 48 H 2.676179 8.048935 6.776298 8.410587 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712194 2.412100 0.000000 40 H 4.931211 6.132750 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420173 7.187037 4.508445 5.357774 4.701715 43 H 6.815416 5.592397 6.667601 8.347271 9.354878 44 H 7.266355 8.338939 3.662965 4.661072 7.154617 45 H 8.031786 6.782179 7.433330 9.307395 11.178186 46 H 5.501018 4.869551 4.466251 6.052948 9.516965 47 H 9.758061 8.562470 8.810651 10.753758 13.285691 48 H 7.826459 7.161950 6.521071 8.117814 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610398 0.000000 44 H 5.807097 4.167826 9.291370 0.000000 45 H 11.654808 9.148504 2.249660 10.009555 0.000000 46 H 8.508383 8.075618 4.798840 7.533020 4.298456 47 H 13.207272 11.061237 4.700574 11.198724 2.451503 48 H 10.550655 10.212793 6.348172 9.066601 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009010849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2387 2248. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000540 -0.000003159 -0.000002209 2 9 0.000000306 -0.000002313 -0.000000766 3 9 -0.000000180 0.000001410 -0.000000218 4 8 -0.000000186 0.000001422 0.000000562 5 7 -0.000000100 -0.000001012 0.000002986 6 7 0.000000113 -0.000000237 -0.000001540 7 7 -0.000000060 0.000000352 0.000003714 8 7 -0.000000024 -0.000001173 0.000005306 9 7 -0.000000294 0.000002432 -0.000000025 10 6 -0.000000010 0.000000065 0.000000098 11 6 0.000000062 -0.000000329 -0.000001685 12 6 0.000000121 -0.000001353 0.000001290 13 6 -0.000000107 0.000000417 -0.000000055 14 6 -0.000000014 0.000001057 -0.000002883 15 6 0.000000094 -0.000001087 -0.000001460 16 6 0.000000082 -0.000000784 -0.000000420 17 6 -0.000000214 0.000001982 0.000000386 18 6 0.000000214 -0.000001255 -0.000001251 19 6 0.000000135 -0.000000480 -0.000000453 20 6 -0.000000318 0.000002343 0.000000268 21 6 0.000000078 -0.000001837 0.000003860 22 6 0.000000317 -0.000002806 -0.000001828 23 6 -0.000000115 0.000001114 -0.000000165 24 6 0.000000120 -0.000000447 -0.000001152 25 6 -0.000000316 0.000000258 0.000005163 26 6 0.000000336 -0.000001326 -0.000001245 27 6 -0.000000107 0.000001271 -0.000000924 28 6 0.000000074 -0.000000618 -0.000001022 29 6 -0.000000130 0.000001964 -0.000000400 30 6 -0.000000065 0.000001068 -0.000000600 31 6 -0.000000309 0.000001783 -0.000000217 32 1 0.000000266 -0.000001349 -0.000002134 33 1 0.000000132 -0.000001484 0.000001450 34 1 0.000000265 -0.000002502 0.000000873 35 1 -0.000000153 0.000002077 -0.000002445 36 1 -0.000000063 0.000001584 -0.000002897 37 1 0.000000064 0.000000730 -0.000004100 38 1 -0.000000254 0.000001579 0.000001802 39 1 -0.000000372 0.000002943 0.000000658 40 1 0.000000200 -0.000001456 -0.000000824 41 1 -0.000000459 0.000003574 0.000000521 42 1 0.000000247 -0.000003013 0.000003401 43 1 0.000000506 -0.000003804 -0.000002050 44 1 -0.000000360 0.000001184 0.000006068 45 1 0.000000395 -0.000002623 -0.000001604 46 1 -0.000000224 0.000001913 -0.000000636 47 1 0.000000180 -0.000001329 -0.000001075 48 1 -0.000000413 0.000003253 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000032 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 DE= 2.73D-11 DEPred=-2.10D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00247 0.00288 0.00362 0.00452 Eigenvalues --- 0.00523 0.00991 0.01138 0.01365 0.01498 Eigenvalues --- 0.01791 0.01840 0.01951 0.02040 0.02066 Eigenvalues --- 0.02128 0.02142 0.02151 0.02166 0.02173 Eigenvalues --- 0.02187 0.02188 0.02201 0.02226 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02445 Eigenvalues --- 0.02504 0.02563 0.02862 0.02983 0.03868 Eigenvalues --- 0.04801 0.04918 0.05280 0.05579 0.05598 Eigenvalues --- 0.05688 0.05869 0.06013 0.06288 0.06689 Eigenvalues --- 0.07117 0.08053 0.08822 0.09315 0.12253 Eigenvalues --- 0.13409 0.14447 0.15233 0.15946 0.15990 Eigenvalues --- 0.16003 0.16004 0.16012 0.16018 0.16033 Eigenvalues --- 0.16060 0.16109 0.16446 0.16943 0.17333 Eigenvalues --- 0.17926 0.18648 0.20055 0.20713 0.22099 Eigenvalues --- 0.22577 0.22702 0.23089 0.23608 0.24003 Eigenvalues --- 0.24199 0.24262 0.24691 0.24950 0.25042 Eigenvalues --- 0.25075 0.25768 0.25854 0.26418 0.27117 Eigenvalues --- 0.27782 0.28531 0.29402 0.30426 0.31642 Eigenvalues --- 0.32446 0.33275 0.33740 0.34445 0.34494 Eigenvalues --- 0.34534 0.34604 0.34831 0.34880 0.35197 Eigenvalues --- 0.35401 0.35434 0.35467 0.35501 0.35520 Eigenvalues --- 0.35546 0.35618 0.35933 0.36099 0.36353 Eigenvalues --- 0.38232 0.41055 0.41253 0.42281 0.42573 Eigenvalues --- 0.43027 0.43802 0.44215 0.45233 0.46238 Eigenvalues --- 0.46453 0.46951 0.47178 0.47598 0.47740 Eigenvalues --- 0.47953 0.48566 0.49962 0.50729 0.52040 Eigenvalues --- 0.52941 0.54695 0.56121 0.57055 0.61213 Eigenvalues --- 0.64411 0.66677 1.27420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.24433842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70395 0.29605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 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0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-2.664769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714519 2.562693 2 9 0 -3.569185 -1.142767 1.731906 3 9 0 -7.010347 -1.112174 -1.438198 4 8 0 -0.873560 0.290272 -1.258484 5 7 0 -2.130712 2.040708 0.730751 6 7 0 1.550276 -1.017725 0.229856 7 7 0 -1.823376 2.743140 -0.382140 8 7 0 -3.484779 3.761556 0.751163 9 7 0 8.660962 0.929671 -1.670673 10 6 0 -1.561303 -0.209815 -0.138803 11 6 0 -0.886714 -1.562266 0.256167 12 6 0 -1.438143 0.801589 1.025629 13 6 0 -3.038211 -0.457603 -0.476238 14 6 0 -0.805310 -2.513696 -0.940745 15 6 0 0.478423 -1.383339 0.866201 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519366 -0.242478 -1.770089 18 6 0 2.652167 -0.968560 1.055224 19 6 0 -5.304170 -1.134882 0.170776 20 6 0 -4.851006 -0.456600 -2.113590 21 6 0 -3.122142 2.659642 1.390310 22 6 0 2.404216 -1.316044 2.361009 23 6 0 -5.722419 -0.899778 -1.130726 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665698 3.762725 -0.326422 26 6 0 5.113803 -0.522454 1.273542 27 6 0 4.033870 -0.212330 -0.863938 28 6 0 6.325757 -0.139188 0.723655 29 6 0 5.240878 0.172565 -1.425722 30 6 0 6.396819 0.211576 -0.633210 31 6 0 7.644692 0.607343 -1.205047 32 1 0 -1.527030 -2.012009 1.020945 33 1 0 -0.380152 1.026611 1.182499 34 1 0 -1.859322 0.401274 1.947617 35 1 0 -0.152186 -2.100511 -1.710758 36 1 0 -1.796841 -2.677959 -1.370255 37 1 0 -0.403920 -3.479710 -0.623572 38 1 0 -1.072263 1.245534 -1.315175 39 1 0 -2.815627 0.095727 -2.522176 40 1 0 -5.989073 -1.482687 0.934834 41 1 0 -5.210882 -0.286108 -3.121962 42 1 0 -3.535532 2.282936 2.315554 43 1 0 3.087327 -1.361058 3.197082 44 1 0 -2.680004 4.529056 -1.089413 45 1 0 5.080887 -0.791449 2.324018 46 1 0 3.135435 -0.244045 -1.469699 47 1 0 7.219366 -0.110078 1.337862 48 1 0 5.294592 0.443754 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075914 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336729 8.722132 3.130654 4.811921 7 N 5.930664 4.755767 6.548540 2.772488 1.351442 8 N 7.156474 5.002136 6.401263 4.786121 2.189802 9 N 9.352683 12.862700 15.805477 9.564824 11.111322 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841118 12 C 3.672590 2.969964 6.386108 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916175 4.081852 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839991 3.023759 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260469 9.980078 4.400984 5.660116 19 C 6.536698 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959270 3.843807 6.111071 4.205489 1.342025 22 C 1.711993 6.008936 10.154286 5.140506 5.872912 23 C 7.497787 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641545 11.141223 5.201012 6.619004 25 C 7.072796 5.396004 6.623946 4.017266 2.090255 26 C 4.702403 8.717177 12.437697 6.551351 7.703728 27 C 4.977178 8.087680 11.095684 4.948853 6.754353 28 C 6.077503 9.996681 13.545183 7.479538 8.732919 29 C 6.294682 9.450816 12.318409 6.117857 7.904471 30 C 6.767070 10.331953 13.496385 7.297642 8.827508 31 C 8.191640 11.723465 14.757414 8.524319 10.067790 32 H 2.767164 2.330546 6.076500 3.305045 4.107696 33 H 3.270990 3.895893 7.443247 2.596929 2.072904 34 H 3.416330 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944198 6.934369 2.537869 5.198579 36 H 4.784386 3.888627 5.443982 3.110520 5.176052 37 H 3.821412 4.585682 7.064964 3.851811 5.940625 38 H 5.208253 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938230 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453890 42 H 5.866805 3.475230 6.139362 4.881654 2.131617 43 H 2.446111 6.819351 11.113540 6.186080 6.699458 44 H 8.005957 6.396879 7.120182 4.610761 3.131548 45 H 4.433124 8.677429 12.667086 7.032772 7.909916 46 H 4.909746 7.483977 10.182903 4.049957 6.147713 47 H 6.775522 10.845025 14.532565 8.508628 9.613451 48 H 7.118558 9.938800 12.446161 6.288801 8.243834 6 7 8 9 10 6 N 0.000000 7 N 5.089221 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717758 12.704483 0.000000 10 C 3.235823 2.974532 4.501510 10.399027 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588009 2.428959 3.609080 10.453630 1.547259 13 C 4.676165 3.424826 4.416699 11.841531 1.535095 14 C 3.026057 5.383569 7.029999 10.099500 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317761 4.702994 12.939794 2.577683 17 C 5.504731 3.703606 4.731828 12.237002 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444629 19 C 6.855702 5.240296 5.255677 14.236511 3.867899 20 C 6.839811 4.733160 5.278847 13.590115 3.844845 21 C 6.058149 2.198942 1.324473 12.296502 3.606687 22 C 2.315172 6.471041 7.940648 7.774611 4.816445 23 C 7.399810 5.388300 5.502415 14.509311 4.332995 24 C 2.454827 6.710396 8.605259 5.395751 5.557501 25 C 6.398170 1.323693 1.353545 11.752720 4.127465 26 C 3.746105 7.844096 9.620875 4.833157 6.830044 27 C 2.830774 6.578318 8.656235 4.833733 5.641967 28 C 4.880665 8.714297 10.557613 3.511189 7.934390 29 C 4.216428 7.589506 9.682808 3.511437 6.933400 30 C 5.073957 8.604851 10.590790 2.591975 7.984592 31 C 6.468516 9.740797 11.732048 1.163403 9.303493 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968735 2.734495 4.159890 9.481125 2.160950 34 H 4.073036 3.303543 3.919835 11.137667 2.194401 35 H 2.799426 5.293303 7.178514 9.319613 2.833969 36 H 4.064471 5.510480 6.986909 11.066657 2.768336 37 H 3.257084 6.387254 7.988587 10.134652 3.502392 38 H 3.793042 1.917694 4.052204 9.744836 1.934180 39 H 5.279637 3.545859 4.959921 11.538311 2.710563 40 H 7.586499 6.078246 5.814405 15.074206 4.730544 41 H 7.581768 5.306427 5.862091 14.000444 4.714285 42 H 6.411703 3.228129 2.153186 12.902550 4.016872 43 H 3.359291 7.332822 8.684254 7.746476 5.836373 44 H 7.099473 2.103222 2.150451 11.912639 4.961054 45 H 4.111196 8.214954 9.827226 5.633538 7.107916 46 H 2.449448 5.890319 8.050111 5.652385 4.881782 47 H 5.847229 9.636932 11.397916 3.494361 8.904529 48 H 4.844671 7.767352 9.924305 3.495017 7.272359 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922795 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749090 4.804723 2.442775 4.687735 6.175825 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583404 7.054604 5.333735 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174340 6.688988 8.337942 6.626011 4.732209 27 C 5.223898 5.877196 7.086946 5.359090 4.123815 28 C 7.366373 7.826519 9.445901 7.698094 5.979929 29 C 6.586788 7.142417 8.357149 6.633821 5.509512 30 C 7.548998 8.030349 9.460033 7.706643 6.310261 31 C 8.923410 9.354761 10.760562 9.011841 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542927 1.090969 2.748222 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870739 2.131098 3.653954 4.951717 40 H 5.147911 5.092850 3.427756 5.608224 6.468623 41 H 5.633717 5.711318 3.427793 5.397121 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626191 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362581 6.835301 8.594920 6.947815 4.863974 46 H 4.570996 5.313909 6.256714 4.578273 3.716737 47 H 8.305869 8.710976 10.422554 8.681294 6.876334 48 H 7.049163 7.596749 8.616391 6.950436 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826230 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782011 4.309085 6.827795 4.543889 4.997725 22 C 6.662681 7.301188 1.373790 8.015557 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925291 7.809834 1.470284 9.276090 9.178015 25 C 4.912315 4.342185 7.250772 5.585275 5.076637 26 C 9.127104 9.158258 2.511240 10.494062 10.524943 27 C 8.141657 7.607456 2.482774 9.440378 8.975651 28 C 10.326686 10.156568 3.780616 11.685560 11.535630 29 C 9.463136 8.776828 3.762802 10.745057 10.134847 30 C 10.483380 9.991466 4.273868 11.805613 11.364486 31 C 11.830075 11.210605 5.702421 13.137781 12.573779 32 H 2.737820 3.858823 4.307627 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122075 4.798578 4.169403 5.116593 35 H 4.550985 3.846259 4.098337 5.569161 4.994360 36 H 3.348040 3.009739 5.347772 4.130039 3.849013 37 H 4.528146 4.636828 4.296965 5.490142 5.579957 38 H 4.022975 2.899904 4.938865 5.077743 4.220620 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715226 4.803171 7.102695 4.405637 5.371484 43 H 7.581467 8.341007 2.220580 8.923391 9.593665 44 H 5.798615 4.892380 7.953320 6.368243 5.533440 45 H 9.240195 9.540830 2.745886 10.611494 10.883335 46 H 7.392142 6.661577 2.670899 8.643592 8.015174 47 H 11.250882 11.180217 4.655769 12.619480 12.558921 48 H 9.811392 8.868673 4.630109 11.037427 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078045 8.854812 0.000000 24 C 7.823624 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947036 0.000000 26 C 8.830072 3.025596 11.106151 1.403782 9.024593 27 C 8.033577 3.778126 9.784117 1.403217 7.808598 28 C 9.876269 4.409581 12.213754 2.425957 9.857680 29 C 9.168189 4.960033 11.019565 2.426841 8.752808 30 C 10.034853 5.219181 12.180253 2.803777 9.738274 31 C 11.263771 6.624105 13.452012 4.232348 10.818159 32 H 4.950267 4.211275 4.844382 5.688427 6.038172 33 H 3.198200 3.824869 6.132031 4.664012 3.871289 34 H 2.646796 4.614958 5.108077 6.065507 4.137734 35 H 6.410641 4.871331 5.727626 4.901478 6.527761 36 H 6.153627 5.781524 4.316187 6.398551 6.582317 37 H 7.009715 4.634092 5.932932 5.355600 7.593208 38 H 3.677139 5.671148 5.124485 5.635218 3.138936 39 H 4.687767 7.285969 3.372922 7.434893 4.276761 40 H 5.058225 8.515225 2.162735 9.990025 6.336397 41 H 5.779349 9.439992 2.145526 9.850680 5.539499 42 H 1.081145 6.945166 5.175808 8.213258 3.150622 43 H 7.614983 1.080595 9.826206 2.948837 8.471454 44 H 3.136753 8.480560 6.223362 8.508588 1.081491 45 H 8.948269 2.727845 11.342770 2.165836 9.368827 46 H 7.467818 4.044525 8.888558 2.147345 7.142438 47 H 10.706115 5.068220 13.198764 3.408811 10.746299 48 H 9.523153 5.902198 11.179718 3.409988 8.888037 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708891 5.020604 6.821939 6.255252 7.063173 34 H 7.066267 6.558283 8.293715 7.864131 8.652198 35 H 6.255154 4.669624 7.192837 5.859458 7.028251 36 H 7.706676 6.350816 8.763927 7.593289 8.719444 37 H 6.541382 5.516116 7.632999 6.770990 7.737942 38 H 6.935031 5.329313 7.797755 6.404625 7.571085 39 H 8.812802 7.054095 9.703376 8.131137 9.404827 40 H 11.149468 10.262006 12.389699 11.594131 12.599191 41 H 11.223878 9.516804 12.161596 10.598438 11.881932 42 H 9.152431 8.580872 10.278417 9.771191 10.565857 43 H 2.917168 4.325206 4.254203 5.325419 5.300665 44 H 9.583566 8.222390 10.304536 9.046131 10.061683 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382976 3.251867 0.000000 34 H 10.015391 2.606353 1.778875 0.000000 35 H 8.269191 3.059450 4.266356 4.749416 0.000000 36 H 9.998152 2.496823 4.716714 4.527014 1.776029 37 H 9.045567 2.473855 4.854832 4.877628 1.774130 38 H 8.740980 4.034335 2.601023 3.460932 3.492713 39 H 10.555324 4.319345 4.530198 4.581149 3.546234 40 H 13.958040 4.494155 6.149627 4.650794 6.438177 41 H 13.028377 5.806305 6.602088 6.116051 5.556435 42 H 11.840594 4.914941 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667218 5.397807 5.926899 44 H 11.045025 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844877 5.867824 7.052005 6.736328 46 H 4.596554 5.573830 4.583456 6.086221 3.783256 47 H 2.676188 8.956407 7.685628 9.113499 8.221659 48 H 2.676179 8.048935 6.776288 8.410579 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521627 6.288715 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508446 5.357777 4.701720 43 H 6.815415 5.592396 6.667606 8.347275 9.354870 44 H 7.266355 8.338939 3.662966 4.661074 7.154618 45 H 8.031794 6.782194 7.433322 9.307396 11.178178 46 H 5.501015 4.869548 4.466256 6.052957 9.516967 47 H 9.758068 8.562485 8.810641 10.753759 13.285683 48 H 7.826460 7.161952 6.521071 8.117822 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610390 0.000000 44 H 5.807099 4.167826 9.291372 0.000000 45 H 11.654810 9.148475 2.249661 10.009531 0.000000 46 H 8.508393 8.075615 4.798841 7.533023 4.298456 47 H 13.207274 11.061204 4.700574 11.198695 2.451502 48 H 10.550666 10.212782 6.348173 9.066593 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010404789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1421 440. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000460 -0.000003078 -0.000002046 2 9 0.000000304 -0.000002327 -0.000000764 3 9 -0.000000130 0.000001419 -0.000000208 4 8 -0.000000214 0.000001502 0.000000640 5 7 0.000000095 -0.000001081 0.000002903 6 7 0.000000093 -0.000000166 -0.000001391 7 7 -0.000000257 0.000000321 0.000003802 8 7 -0.000000147 -0.000001105 0.000005222 9 7 -0.000000295 0.000002430 -0.000000019 10 6 -0.000000026 0.000000122 0.000000040 11 6 0.000000124 -0.000000427 -0.000001680 12 6 0.000000107 -0.000001331 0.000001346 13 6 -0.000000021 0.000000412 0.000000046 14 6 -0.000000023 0.000001108 -0.000002849 15 6 0.000000192 -0.000001133 -0.000001674 16 6 0.000000090 -0.000000764 -0.000000448 17 6 -0.000000248 0.000001983 0.000000338 18 6 0.000000218 -0.000001204 -0.000001484 19 6 0.000000119 -0.000000486 -0.000000462 20 6 -0.000000270 0.000002354 0.000000268 21 6 0.000000097 -0.000001859 0.000003830 22 6 0.000000416 -0.000002832 -0.000001897 23 6 -0.000000189 0.000001083 -0.000000167 24 6 0.000000090 -0.000000433 -0.000001156 25 6 -0.000000173 0.000000318 0.000005145 26 6 0.000000124 -0.000001383 -0.000001272 27 6 -0.000000152 0.000001205 -0.000000666 28 6 0.000000140 -0.000000636 -0.000000904 29 6 -0.000000323 0.000001978 -0.000000526 30 6 -0.000000160 0.000001024 -0.000000523 31 6 -0.000000027 0.000001864 -0.000000346 32 1 0.000000226 -0.000001336 -0.000002134 33 1 0.000000133 -0.000001513 0.000001428 34 1 0.000000278 -0.000002511 0.000000884 35 1 -0.000000155 0.000002071 -0.000002446 36 1 -0.000000081 0.000001576 -0.000002913 37 1 0.000000069 0.000000723 -0.000004094 38 1 -0.000000262 0.000001502 0.000001816 39 1 -0.000000383 0.000002950 0.000000645 40 1 0.000000195 -0.000001453 -0.000000835 41 1 -0.000000449 0.000003568 0.000000538 42 1 0.000000240 -0.000003054 0.000003438 43 1 0.000000537 -0.000003814 -0.000002012 44 1 -0.000000374 0.000001193 0.000006079 45 1 0.000000364 -0.000002651 -0.000001630 46 1 -0.000000204 0.000001936 -0.000000642 47 1 0.000000224 -0.000001338 -0.000001097 48 1 -0.000000372 0.000003272 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000027 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 80 DE= 2.27D-12 DEPred=-2.66D-12 R=-8.53D-01 Trust test=-8.53D-01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00225 0.00313 0.00351 0.00486 Eigenvalues --- 0.00539 0.00982 0.01133 0.01374 0.01498 Eigenvalues --- 0.01791 0.01828 0.01955 0.02041 0.02065 Eigenvalues --- 0.02128 0.02142 0.02154 0.02164 0.02173 Eigenvalues --- 0.02186 0.02188 0.02201 0.02225 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02441 Eigenvalues --- 0.02504 0.02585 0.02878 0.02977 0.03860 Eigenvalues --- 0.04796 0.04917 0.05208 0.05572 0.05600 Eigenvalues --- 0.05686 0.05824 0.06018 0.06295 0.06646 Eigenvalues --- 0.07119 0.07994 0.08847 0.09343 0.12342 Eigenvalues --- 0.13403 0.14704 0.15260 0.15951 0.15987 Eigenvalues --- 0.16003 0.16004 0.16012 0.16018 0.16029 Eigenvalues --- 0.16060 0.16109 0.16438 0.16784 0.17360 Eigenvalues --- 0.17955 0.18590 0.19844 0.20804 0.22129 Eigenvalues --- 0.22587 0.22760 0.23036 0.23678 0.24054 Eigenvalues --- 0.24194 0.24240 0.24693 0.24946 0.25039 Eigenvalues --- 0.25082 0.25732 0.25845 0.26418 0.27108 Eigenvalues --- 0.27787 0.28482 0.29408 0.30471 0.31646 Eigenvalues --- 0.32361 0.33290 0.33866 0.34445 0.34496 Eigenvalues --- 0.34534 0.34594 0.34775 0.34871 0.35213 Eigenvalues --- 0.35401 0.35454 0.35468 0.35503 0.35511 Eigenvalues --- 0.35546 0.35624 0.35900 0.36106 0.36367 Eigenvalues --- 0.38264 0.41147 0.41249 0.42269 0.42642 Eigenvalues --- 0.42988 0.43808 0.44168 0.45518 0.46289 Eigenvalues --- 0.46441 0.46934 0.47214 0.47602 0.47822 Eigenvalues --- 0.47980 0.48608 0.49755 0.50788 0.51994 Eigenvalues --- 0.53052 0.54746 0.56127 0.56948 0.61065 Eigenvalues --- 0.64347 0.67178 1.27202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.08532894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59982 0.40018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-2.066799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714500 2.562699 2 9 0 -3.569189 -1.142772 1.731903 3 9 0 -7.010340 -1.112184 -1.438213 4 8 0 -0.873559 0.290282 -1.258476 5 7 0 -2.130722 2.040710 0.730758 6 7 0 1.550278 -1.017720 0.229857 7 7 0 -1.823384 2.743146 -0.382130 8 7 0 -3.484798 3.761551 0.751167 9 7 0 8.660970 0.929645 -1.670685 10 6 0 -1.561304 -0.209810 -0.138798 11 6 0 -0.886713 -1.562260 0.256172 12 6 0 -1.438151 0.801592 1.025636 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805307 -2.513689 -0.940741 15 6 0 0.478425 -1.383330 0.866205 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519361 -0.242475 -1.770091 18 6 0 2.652170 -0.968552 1.055225 19 6 0 -5.304169 -1.134889 0.170767 20 6 0 -4.850999 -0.456602 -2.113596 21 6 0 -3.122158 2.659638 1.390313 22 6 0 2.404218 -1.316028 2.361012 23 6 0 -5.722415 -0.899785 -1.130736 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665711 3.762726 -0.326413 26 6 0 5.113808 -0.522458 1.273538 27 6 0 4.033872 -0.212331 -0.863940 28 6 0 6.325763 -0.139198 0.723648 29 6 0 5.240881 0.172557 -1.425726 30 6 0 6.396824 0.211564 -0.633217 31 6 0 7.644699 0.607323 -1.205057 32 1 0 -1.527027 -2.012004 1.020950 33 1 0 -0.380160 1.026617 1.182509 34 1 0 -1.859331 0.401275 1.947623 35 1 0 -0.152183 -2.100502 -1.710754 36 1 0 -1.796837 -2.677954 -1.370250 37 1 0 -0.403914 -3.479703 -0.623568 38 1 0 -1.072264 1.245543 -1.315166 39 1 0 -2.815621 0.095733 -2.522174 40 1 0 -5.989074 -1.482698 0.934822 41 1 0 -5.210873 -0.286108 -3.121969 42 1 0 -3.535551 2.282927 2.315554 43 1 0 3.087329 -1.361037 3.197085 44 1 0 -2.680017 4.529060 -1.089402 45 1 0 5.080892 -0.791453 2.324015 46 1 0 3.135436 -0.244041 -1.469699 47 1 0 7.219373 -0.110093 1.337854 48 1 0 5.294595 0.443745 -2.474778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075907 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336733 8.722131 3.130653 4.811929 7 N 5.930655 4.755768 6.548541 2.772489 1.351441 8 N 7.156468 5.002134 6.401260 4.786120 2.189802 9 N 9.352683 12.862710 15.805475 9.564828 11.111346 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672583 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916179 4.081848 6.380763 2.822741 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400981 5.660123 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959264 3.843805 6.111068 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140500 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641552 11.141222 5.201012 6.619017 25 C 7.072788 5.396003 6.623946 4.017266 2.090255 26 C 4.702403 8.717186 12.437698 6.551351 7.703743 27 C 4.977178 8.087686 11.095681 4.948854 6.754368 28 C 6.077503 9.996690 13.545183 7.479539 8.732937 29 C 6.294682 9.450823 12.318406 6.117859 7.904489 30 C 6.767070 10.331962 13.496383 7.297644 8.827528 31 C 8.191640 11.723474 14.757412 8.524323 10.067812 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270980 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313921 6.347231 3.356059 2.059650 35 H 4.384980 4.944195 6.934361 2.537870 5.198580 36 H 4.784389 3.888621 5.443976 3.110524 5.176051 37 H 3.821418 4.585679 7.064959 3.851812 5.940625 38 H 5.208245 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866801 3.475226 6.139357 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186074 6.699456 44 H 8.005949 6.396879 7.120183 4.610761 3.131548 45 H 4.433123 8.677438 12.667088 7.032771 7.909930 46 H 4.909746 7.483981 10.182899 4.049957 6.147725 47 H 6.775522 10.845035 14.532566 8.508630 9.613470 48 H 7.118558 9.938806 12.446156 6.288805 8.243852 6 7 8 9 10 6 N 0.000000 7 N 5.089228 0.000000 8 N 6.961694 2.254286 0.000000 9 N 7.613555 10.717781 12.704516 0.000000 10 C 3.235825 2.974533 4.501508 10.399034 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588017 2.428959 3.609080 10.453649 1.547259 13 C 4.676166 3.424827 4.416697 11.841535 1.535095 14 C 3.026054 5.383571 7.029997 10.099493 2.553919 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525231 4.317761 4.702991 12.939800 2.577683 17 C 5.504729 3.703607 4.731824 12.237001 2.548759 18 C 1.377612 5.989430 7.754270 6.865815 4.444630 19 C 6.855703 5.240297 5.255673 14.236514 3.867899 20 C 6.839808 4.733161 5.278843 13.590112 3.844845 21 C 6.058158 2.198942 1.324473 12.296532 3.606686 22 C 2.315172 6.471038 7.940649 7.774610 4.816444 23 C 7.399809 5.388302 5.502412 14.509311 4.332995 24 C 2.454827 6.710406 8.605274 5.395751 5.557504 25 C 6.398177 1.323693 1.353545 11.752749 4.127464 26 C 3.746104 7.844108 9.620895 4.833157 6.830048 27 C 2.830775 6.578331 8.656253 4.833733 5.641970 28 C 4.880665 8.714313 10.557637 3.511189 7.934395 29 C 4.216428 7.589523 9.682830 3.511438 6.933405 30 C 5.073957 8.604869 10.590816 2.591975 7.984598 31 C 6.468517 9.740818 11.732078 1.163403 9.303499 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968746 2.734494 4.159891 9.481147 2.160950 34 H 4.073045 3.303544 3.919835 11.137686 2.194402 35 H 2.799422 5.293305 7.178513 9.319606 2.833969 36 H 4.064468 5.510482 6.986906 11.066650 2.768336 37 H 3.257079 6.387256 7.988585 10.134640 3.502392 38 H 3.793044 1.917695 4.052203 9.744846 1.934180 39 H 5.279634 3.545859 4.959918 11.538309 2.710563 40 H 7.586501 6.078247 5.814402 15.074211 4.730544 41 H 7.581765 5.306428 5.862087 14.000439 4.714285 42 H 6.411713 3.228129 2.153186 12.902581 4.016869 43 H 3.359291 7.332817 8.684254 7.746475 5.836371 44 H 7.099479 2.103222 2.150451 11.912667 4.961054 45 H 4.111195 8.214964 9.827244 5.633539 7.107919 46 H 2.449448 5.890330 8.050125 5.652385 4.881786 47 H 5.847229 9.636948 11.397943 3.494361 8.904534 48 H 4.844671 7.767371 9.924329 3.495017 7.272364 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457018 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583415 7.054605 5.333731 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689000 8.337944 6.626005 4.732209 27 C 5.223898 5.877208 7.086947 5.359086 4.123815 28 C 7.366372 7.826534 9.445904 7.698088 5.979929 29 C 6.586788 7.142431 8.357151 6.633816 5.509512 30 C 7.548998 8.030364 9.460036 7.706637 6.310262 31 C 8.923411 9.354779 10.760566 9.011835 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633716 5.711318 3.427793 5.397118 7.034027 42 H 5.103221 2.873557 3.943595 6.408215 5.626194 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835312 8.594922 6.947810 4.863973 46 H 4.570996 5.313919 6.256714 4.578269 3.716737 47 H 8.305869 8.710991 10.422557 8.681288 6.876334 48 H 7.049163 7.596764 8.616393 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309081 6.827804 4.543886 4.997721 22 C 6.662685 7.301186 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809832 1.470284 9.276092 9.178012 25 C 4.912315 4.342184 7.250778 5.585274 5.076636 26 C 9.127109 9.158257 2.511239 10.494066 10.524942 27 C 8.141659 7.607454 2.482774 9.440378 8.975648 28 C 10.326691 10.156568 3.780616 11.685564 11.535628 29 C 9.463139 8.776826 3.762802 10.745059 10.134843 30 C 10.483385 9.991464 4.273868 11.805616 11.364484 31 C 11.830080 11.210604 5.702421 13.137784 12.573776 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632069 5.471891 5.749143 34 H 2.893271 4.122076 4.798587 4.169404 5.116594 35 H 4.550980 3.846255 4.098334 5.569155 4.994353 36 H 3.348034 3.009738 5.347770 4.130032 3.849010 37 H 4.528144 4.636827 4.296961 5.490138 5.579954 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715221 4.803167 7.102706 4.405632 5.371480 43 H 7.581471 8.341006 2.220580 8.923395 9.593665 44 H 5.798615 4.892380 7.953325 6.368243 5.533440 45 H 9.240200 9.540830 2.745885 10.611499 10.883335 46 H 7.392143 6.661573 2.670899 8.643591 8.015169 47 H 11.250888 11.180217 4.655769 12.619485 12.558920 48 H 9.811394 8.868670 4.630109 11.037427 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823640 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632884 7.947049 0.000000 26 C 8.830091 3.025596 11.106153 1.403782 9.024609 27 C 8.033594 3.778126 9.784115 1.403217 7.808613 28 C 9.876292 4.409581 12.213755 2.425957 9.857700 29 C 9.168210 4.960033 11.019564 2.426841 8.752828 30 C 10.034877 5.219181 12.180253 2.803777 9.738297 31 C 11.263798 6.624105 13.452011 4.232348 10.818185 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824868 6.132031 4.664026 3.871289 34 H 2.646796 4.614961 5.108078 6.065519 4.137734 35 H 6.410640 4.871331 5.727619 4.901474 6.527762 36 H 6.153623 5.781524 4.316181 6.398547 6.582318 37 H 7.009713 4.634092 5.932929 5.355592 7.593208 38 H 3.677139 5.671142 5.124485 5.635220 3.138936 39 H 4.687764 7.285966 3.372922 7.434889 4.276760 40 H 5.058223 8.515230 2.162735 9.990029 6.336397 41 H 5.779346 9.439991 2.145526 9.850676 5.539498 42 H 1.081145 6.945171 5.175803 8.213275 3.150622 43 H 7.614984 1.080595 9.826209 2.948836 8.471450 44 H 3.136752 8.480557 6.223363 8.508600 1.081491 45 H 8.948288 2.727844 11.342772 2.165836 9.368840 46 H 7.467832 4.044525 8.888555 2.147345 7.142450 47 H 10.706140 5.068220 13.198766 3.408811 10.746321 48 H 9.523174 5.902198 11.179715 3.409988 8.888058 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394519 33 H 5.708906 5.020620 6.821956 6.255271 7.063192 34 H 7.066281 6.558295 8.293732 7.864146 8.652214 35 H 6.255149 4.669619 7.192831 5.859452 7.028245 36 H 7.706672 6.350812 8.763922 7.593284 8.719438 37 H 6.541373 5.516108 7.632989 6.770980 7.737931 38 H 6.935034 5.329318 7.797761 6.404632 7.571092 39 H 8.812799 7.054091 9.703373 8.131133 9.404824 40 H 11.149474 10.262008 12.389705 11.594134 12.599195 41 H 11.223875 9.516798 12.161592 10.598432 11.881927 42 H 9.152453 8.580890 10.278442 9.771213 10.565882 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583581 8.222404 10.304555 9.046151 10.061705 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382997 3.251865 0.000000 34 H 10.015409 2.606351 1.778875 0.000000 35 H 8.269184 3.059450 4.266359 4.749417 0.000000 36 H 9.998146 2.496823 4.716715 4.527012 1.776029 37 H 9.045556 2.473856 4.854833 4.877627 1.774130 38 H 8.740989 4.034335 2.601022 3.460932 3.492715 39 H 10.555321 4.319347 4.530198 4.581150 3.546231 40 H 13.958045 4.494156 6.149628 4.650795 6.438171 41 H 13.028372 5.806308 6.602088 6.116052 5.556428 42 H 11.840622 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397809 5.926899 44 H 11.045051 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867836 7.052018 6.736323 46 H 4.596554 5.573831 4.583470 6.086231 3.783252 47 H 2.676188 8.956407 7.685646 9.113516 8.221653 48 H 2.676179 8.048935 6.776307 8.410593 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931211 6.132749 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420173 7.187036 4.508445 5.357773 4.701715 43 H 6.815416 5.592398 6.667600 8.347271 9.354877 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031789 6.782185 7.433324 9.307393 11.178185 46 H 5.501012 4.869542 4.466260 6.052952 9.516967 47 H 9.758062 8.562474 8.810648 10.753757 13.285690 48 H 7.826455 7.161943 6.521079 8.117817 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610395 0.000000 44 H 5.807099 4.167826 9.291367 0.000000 45 H 11.654807 9.148496 2.249660 10.009544 0.000000 46 H 8.508386 8.075629 4.798841 7.533034 4.298456 47 H 13.207271 11.061232 4.700574 11.198716 2.451503 48 H 10.550658 10.212803 6.348172 9.066614 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008204147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2421 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2854 1673. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000481 -0.000003169 -0.000002108 2 9 0.000000317 -0.000002318 -0.000000737 3 9 -0.000000195 0.000001420 -0.000000220 4 8 -0.000000196 0.000001488 0.000000580 5 7 -0.000000073 -0.000000977 0.000003010 6 7 0.000000145 -0.000000226 -0.000001367 7 7 -0.000000155 0.000000308 0.000003727 8 7 -0.000000040 -0.000001129 0.000005330 9 7 -0.000000404 0.000002406 0.000000035 10 6 -0.000000042 0.000000039 0.000000130 11 6 0.000000049 -0.000000336 -0.000001707 12 6 0.000000108 -0.000001363 0.000001304 13 6 -0.000000084 0.000000408 -0.000000020 14 6 -0.000000025 0.000001087 -0.000002862 15 6 0.000000196 -0.000001061 -0.000001620 16 6 0.000000122 -0.000000762 -0.000000487 17 6 -0.000000204 0.000001978 0.000000402 18 6 0.000000189 -0.000001196 -0.000001423 19 6 0.000000075 -0.000000476 -0.000000489 20 6 -0.000000299 0.000002350 0.000000249 21 6 0.000000127 -0.000001909 0.000003820 22 6 0.000000410 -0.000002815 -0.000001898 23 6 -0.000000107 0.000001098 -0.000000106 24 6 0.000000112 -0.000000458 -0.000001145 25 6 -0.000000248 0.000000269 0.000005096 26 6 0.000000139 -0.000001357 -0.000001319 27 6 -0.000000169 0.000001196 -0.000000685 28 6 0.000000048 -0.000000696 -0.000000719 29 6 -0.000000449 0.000001958 -0.000000579 30 6 -0.000000265 0.000001007 -0.000000472 31 6 0.000000304 0.000001972 -0.000000512 32 1 0.000000255 -0.000001363 -0.000002125 33 1 0.000000122 -0.000001491 0.000001434 34 1 0.000000276 -0.000002493 0.000000870 35 1 -0.000000156 0.000002070 -0.000002439 36 1 -0.000000074 0.000001576 -0.000002908 37 1 0.000000071 0.000000718 -0.000004103 38 1 -0.000000240 0.000001551 0.000001793 39 1 -0.000000384 0.000002935 0.000000641 40 1 0.000000207 -0.000001447 -0.000000821 41 1 -0.000000455 0.000003571 0.000000520 42 1 0.000000247 -0.000003011 0.000003429 43 1 0.000000511 -0.000003815 -0.000002032 44 1 -0.000000376 0.000001197 0.000006064 45 1 0.000000411 -0.000002630 -0.000001626 46 1 -0.000000181 0.000001926 -0.000000648 47 1 0.000000250 -0.000001313 -0.000001089 48 1 -0.000000352 0.000003285 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000045 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 81 DE= 2.23D-11 DEPred=-2.07D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00048 0.00207 0.00303 0.00351 0.00482 Eigenvalues --- 0.00522 0.00987 0.01147 0.01374 0.01498 Eigenvalues --- 0.01790 0.01839 0.01955 0.02041 0.02065 Eigenvalues --- 0.02128 0.02142 0.02152 0.02165 0.02173 Eigenvalues --- 0.02187 0.02190 0.02201 0.02225 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02283 0.02447 Eigenvalues --- 0.02504 0.02577 0.02860 0.02976 0.03860 Eigenvalues --- 0.04809 0.04918 0.05257 0.05578 0.05599 Eigenvalues --- 0.05688 0.05862 0.06021 0.06288 0.06683 Eigenvalues --- 0.07135 0.08086 0.08852 0.09337 0.12309 Eigenvalues --- 0.13463 0.14527 0.15256 0.15957 0.15987 Eigenvalues --- 0.16003 0.16004 0.16014 0.16018 0.16057 Eigenvalues --- 0.16061 0.16110 0.16437 0.16930 0.17353 Eigenvalues --- 0.17940 0.18633 0.19993 0.20832 0.22108 Eigenvalues --- 0.22587 0.22720 0.23073 0.23627 0.24078 Eigenvalues --- 0.24194 0.24244 0.24705 0.24946 0.25039 Eigenvalues --- 0.25080 0.25770 0.25858 0.26455 0.27106 Eigenvalues --- 0.27795 0.28521 0.29412 0.30452 0.31646 Eigenvalues --- 0.32430 0.33417 0.33852 0.34446 0.34497 Eigenvalues --- 0.34533 0.34611 0.34803 0.34884 0.35194 Eigenvalues --- 0.35398 0.35440 0.35458 0.35505 0.35512 Eigenvalues --- 0.35544 0.35622 0.35909 0.36108 0.36390 Eigenvalues --- 0.38231 0.41253 0.41551 0.42248 0.42593 Eigenvalues --- 0.43042 0.43622 0.44279 0.45347 0.46268 Eigenvalues --- 0.46415 0.46961 0.47210 0.47600 0.47824 Eigenvalues --- 0.47959 0.48590 0.49859 0.50778 0.52027 Eigenvalues --- 0.53023 0.54743 0.56179 0.56977 0.61257 Eigenvalues --- 0.64447 0.66909 1.27545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.25786731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.77488391D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 -0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 -0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 -0.00000 -0.00000 -0.72532 D7 1.39714 -0.00000 0.00000 -0.00000 -0.00000 1.39714 D8 3.11390 0.00000 0.00000 0.00000 0.00000 3.11391 D9 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 0.00001 0.00001 -0.98134 D11 1.10579 0.00000 0.00000 0.00001 0.00001 1.10579 D12 -3.11958 0.00000 0.00000 0.00001 0.00001 -3.11957 D13 2.12754 0.00000 0.00000 0.00001 0.00001 2.12755 D14 -2.06851 0.00000 0.00000 0.00001 0.00001 -2.06850 D15 -0.01069 0.00000 0.00000 0.00001 0.00001 -0.01068 D16 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11536 -0.00000 0.00000 -0.00000 -0.00000 -3.11537 D19 0.03307 0.00000 0.00000 -0.00000 -0.00000 0.03306 D20 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D21 -3.12054 -0.00000 0.00000 -0.00000 -0.00000 -3.12054 D22 0.00542 0.00000 0.00000 0.00000 0.00000 0.00543 D23 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00593 D25 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00683 D27 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00000 0.00001 0.00001 -0.92418 D31 1.24685 0.00000 0.00000 0.00001 0.00001 1.24687 D32 -2.98857 0.00000 0.00000 0.00001 0.00001 -2.98855 D33 -2.99431 0.00000 0.00000 0.00001 0.00001 -2.99429 D34 -0.82326 0.00000 0.00000 0.00001 0.00001 -0.82324 D35 1.22451 0.00000 0.00000 0.00001 0.00001 1.22452 D36 1.17201 0.00000 0.00000 0.00001 0.00001 1.17202 D37 -2.94013 0.00000 0.00000 0.00001 0.00001 -2.94012 D38 -0.89236 0.00000 0.00000 0.00001 0.00001 -0.89235 D39 1.15754 0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 0.00000 0.00000 0.00000 0.00000 -0.98914 D53 2.15745 0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06327 D57 -1.07246 0.00000 0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92769 0.00000 0.00000 0.00002 0.00002 1.92771 D64 -1.24523 0.00000 0.00000 0.00002 0.00002 -1.24521 D65 -2.17225 0.00000 0.00000 0.00002 0.00002 -2.17222 D66 0.93801 0.00000 0.00000 0.00002 0.00002 0.93804 D67 -0.11003 0.00000 0.00000 0.00002 0.00002 -0.11001 D68 3.00023 0.00000 0.00000 0.00002 0.00002 3.00026 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11818 -0.00000 0.00000 -0.00003 -0.00003 -3.11821 D90 0.02376 -0.00000 0.00000 -0.00003 -0.00003 0.02373 D91 0.02249 -0.00000 0.00000 -0.00003 -0.00003 0.02247 D92 -3.11875 0.00000 0.00000 -0.00003 -0.00003 -3.11878 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 -0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000033 0.000004 NO Predicted change in Energy=-8.513291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751500 -1.714560 2.562679 2 9 0 -3.569178 -1.142756 1.731913 3 9 0 -7.010360 -1.112153 -1.438169 4 8 0 -0.873564 0.290255 -1.258501 5 7 0 -2.130691 2.040705 0.730739 6 7 0 1.550271 -1.017732 0.229852 7 7 0 -1.823361 2.743130 -0.382159 8 7 0 -3.484741 3.761566 0.751160 9 7 0 8.660950 0.929723 -1.670648 10 6 0 -1.561302 -0.209825 -0.138813 11 6 0 -0.886719 -1.562278 0.256157 12 6 0 -1.438128 0.801581 1.025615 13 6 0 -3.038214 -0.457605 -0.476237 14 6 0 -0.805318 -2.513708 -0.940755 15 6 0 0.478419 -1.383357 0.866192 16 6 0 -3.968979 -0.907483 0.461864 17 6 0 -3.519375 -0.242483 -1.770087 18 6 0 2.652162 -0.968575 1.055221 19 6 0 -5.304173 -1.134866 0.170794 20 6 0 -4.851019 -0.456598 -2.113578 21 6 0 -3.122106 2.659651 1.390307 22 6 0 2.404212 -1.316078 2.361001 23 6 0 -5.722429 -0.899765 -1.130706 24 6 0 3.948870 -0.565545 0.491437 25 6 0 -2.665673 3.762722 -0.326435 26 6 0 5.113791 -0.522437 1.273551 27 6 0 4.033867 -0.212337 -0.863936 28 6 0 6.325744 -0.139158 0.723670 29 6 0 5.240873 0.172572 -1.425715 30 6 0 6.396809 0.211601 -0.633196 31 6 0 7.644682 0.607382 -1.205028 32 1 0 -1.527037 -2.012019 1.020935 33 1 0 -0.380134 1.026597 1.182477 34 1 0 -1.859303 0.401272 1.947607 35 1 0 -0.152189 -2.100527 -1.710767 36 1 0 -1.796849 -2.677965 -1.370267 37 1 0 -0.403935 -3.479726 -0.623582 38 1 0 -1.072262 1.245518 -1.315194 39 1 0 -2.815639 0.095713 -2.522179 40 1 0 -5.989074 -1.482662 0.934858 41 1 0 -5.210901 -0.286108 -3.121948 42 1 0 -3.535489 2.282953 2.315557 43 1 0 3.087323 -1.361103 3.197073 44 1 0 -2.679981 4.529051 -1.089428 45 1 0 5.080872 -0.791426 2.324030 46 1 0 3.135435 -0.244064 -1.469702 47 1 0 7.219349 -0.110034 1.337882 48 1 0 5.294590 0.443757 -2.474767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436822 0.000000 3 F 8.753065 4.678898 0.000000 4 O 4.611023 4.273457 6.297563 0.000000 5 N 5.075928 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336720 8.722134 3.130655 4.811902 7 N 5.930681 4.755764 6.548536 2.772487 1.351442 8 N 7.156486 5.002138 6.401273 4.786124 2.189802 9 N 9.352684 12.862684 15.805482 9.564818 11.111276 10 C 3.861521 2.898542 5.674042 1.405974 2.478953 11 C 2.833195 3.090217 6.369642 2.392957 3.841117 12 C 3.672602 2.969963 6.386108 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919236 14 C 3.916168 4.081861 6.380777 2.822734 5.029233 15 C 1.749953 4.146131 7.839990 3.023765 4.306972 16 C 5.229505 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612959 2.746971 3.659989 18 C 2.538000 6.260457 9.980077 4.400989 5.660100 19 C 6.536691 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661206 21 C 5.959279 3.843810 6.111080 4.205492 1.342024 22 C 1.711993 6.008925 10.154282 5.140516 5.872911 23 C 7.497783 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641531 11.141224 5.201014 6.618977 25 C 7.072812 5.396002 6.623947 4.017267 2.090255 26 C 4.702403 8.717158 12.437694 6.551349 7.703692 27 C 4.977178 8.087670 11.095691 4.948854 6.754329 28 C 6.077503 9.996662 13.545181 7.479534 8.732877 29 C 6.294682 9.450804 12.318416 6.117855 7.904439 30 C 6.767070 10.331937 13.496388 7.297638 8.827468 31 C 8.191641 11.723449 14.757419 8.524314 10.067746 32 H 2.767162 2.330547 6.076495 3.305044 4.107698 33 H 3.271009 3.895892 7.443247 2.596930 2.072904 34 H 3.416336 2.313919 6.347229 3.356060 2.059650 35 H 4.384970 4.944207 6.934386 2.537866 5.198579 36 H 4.784381 3.888643 5.443995 3.110510 5.176052 37 H 3.821400 4.585689 7.064970 3.851808 5.940625 38 H 5.208269 4.606876 6.390207 0.977354 2.436890 39 H 6.469726 4.494322 4.497744 2.325164 3.851444 40 H 6.938221 2.570356 2.609896 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755746 5.453893 42 H 5.866809 3.475235 6.139376 4.881658 2.131617 43 H 2.446110 6.819338 11.113534 6.186093 6.699460 44 H 8.005974 6.396877 7.120182 4.610761 3.131548 45 H 4.433125 8.677408 12.667080 7.032771 7.909879 46 H 4.909746 7.483971 10.182914 4.049960 6.147698 47 H 6.775522 10.845003 14.532561 8.508623 9.613404 48 H 7.118558 9.938791 12.446172 6.288799 8.243804 6 7 8 9 10 6 N 0.000000 7 N 5.089207 0.000000 8 N 6.961666 2.254286 0.000000 9 N 7.613556 10.717716 12.704421 0.000000 10 C 3.235817 2.974531 4.501513 10.399015 0.000000 11 C 2.497227 4.452110 5.944583 10.053886 1.562112 12 C 3.587990 2.428959 3.609080 10.453595 1.547259 13 C 4.676163 3.424824 4.416706 11.841526 1.535096 14 C 3.026065 5.383566 7.030003 10.099515 2.553918 15 C 1.299030 4.887174 6.495391 8.873540 2.558843 16 C 5.525225 4.317757 4.702999 12.939785 2.577683 17 C 5.504733 3.703605 4.731838 12.237005 2.548759 18 C 1.377612 5.989417 7.754242 6.865816 4.444626 19 C 6.855700 5.240292 5.255683 14.236506 3.867899 20 C 6.839814 4.733158 5.278859 13.590121 3.844845 21 C 6.058128 2.198941 1.324473 12.296443 3.606690 22 C 2.315172 6.471048 7.940643 7.774612 4.816447 23 C 7.399811 5.388296 5.502425 14.509313 4.332995 24 C 2.454827 6.710376 8.605226 5.395752 5.557494 25 C 6.398155 1.323693 1.353545 11.752667 4.127466 26 C 3.746105 7.844067 9.620828 4.833158 6.830035 27 C 2.830774 6.578298 8.656206 4.833734 5.641961 28 C 4.880665 8.714261 10.557557 3.511190 7.934379 29 C 4.216428 7.589478 9.682768 3.511438 6.933392 30 C 5.073957 8.604816 10.590738 2.591976 7.984582 31 C 6.468517 9.740758 11.731990 1.163403 9.303482 32 H 3.329301 4.966681 6.102431 10.940454 2.143384 33 H 2.968711 2.734497 4.159888 9.481082 2.160950 34 H 4.073016 3.303543 3.919835 11.137628 2.194401 35 H 2.799431 5.293300 7.178518 9.319627 2.833971 36 H 4.064476 5.510474 6.986915 11.066670 2.768334 37 H 3.257098 6.387252 7.988591 10.134680 3.502392 38 H 3.793039 1.917693 4.052206 9.744818 1.934180 39 H 5.279641 3.545859 4.959932 11.538318 2.710562 40 H 7.586496 6.078241 5.814410 15.074199 4.730544 41 H 7.581773 5.306425 5.862104 14.000456 4.714285 42 H 6.411680 3.228129 2.153186 12.902488 4.016876 43 H 3.359291 7.332834 8.684253 7.746478 5.836377 44 H 7.099460 2.103222 2.150451 11.912585 4.961054 45 H 4.111197 8.214924 9.827176 5.633539 7.107906 46 H 2.449446 5.890309 8.050095 5.652386 4.881780 47 H 5.847229 9.636892 11.397854 3.494362 8.904517 48 H 4.844671 7.767326 9.924269 3.495018 7.272352 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070694 0.000000 15 C 1.505907 2.910761 3.876318 2.488119 0.000000 16 C 3.157753 3.105467 1.395976 3.815239 4.491023 17 C 3.574690 3.638353 1.397083 3.634881 4.922796 18 C 3.676230 4.456995 5.914967 4.280833 2.221021 19 C 4.438904 4.407590 2.451919 4.834919 5.829554 20 C 4.749090 4.804724 2.442775 4.687741 6.175826 21 C 4.909984 2.534010 3.634324 6.129030 5.439154 22 C 3.914231 4.585991 6.197329 4.757835 2.438782 23 C 5.074092 5.089159 2.798008 5.178694 6.532380 24 C 4.942848 5.583380 7.054600 5.333743 3.585148 25 C 5.644442 3.478974 4.239386 6.575096 6.147342 26 C 6.174341 6.688957 8.337935 6.626022 4.732209 27 C 5.223898 5.877173 7.086945 5.359097 4.123814 28 C 7.366374 7.826485 9.445893 7.698107 5.979929 29 C 6.586788 7.142389 8.357147 6.633831 5.509512 30 C 7.548999 8.030316 9.460028 7.706656 6.310262 31 C 8.923412 9.354727 10.760557 9.011856 7.720642 32 H 1.094147 2.815009 2.634651 2.149604 2.107371 33 H 2.795885 1.092973 3.466926 4.150019 2.577796 34 H 2.768114 1.089819 2.828873 4.236819 3.133577 35 H 2.167495 4.190902 3.542936 1.090969 2.748221 36 H 2.172176 4.239832 2.696345 1.092975 3.443051 37 H 2.164168 4.703084 4.011776 1.093114 2.718959 38 H 3.222932 2.410461 2.733028 3.787247 3.751538 39 H 3.766806 3.870741 2.131098 3.653953 4.951720 40 H 5.147912 5.092849 3.427756 5.608235 6.468620 41 H 5.633716 5.711319 3.427793 5.397126 7.034030 42 H 5.103226 2.873558 3.943610 6.408226 5.626184 43 H 4.947976 5.465541 7.199425 5.796790 3.498554 44 H 6.490815 4.462021 5.036970 7.289507 6.982586 45 H 6.362582 6.835270 8.594911 6.947828 4.863975 46 H 4.570996 5.313894 6.256718 4.578275 3.716736 47 H 8.305870 8.710939 10.422544 8.681309 6.876335 48 H 7.049163 7.596724 8.616391 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647956 6.826232 0.000000 19 C 1.385340 2.783679 8.007068 0.000000 20 C 2.759382 1.391800 8.160952 2.425645 0.000000 21 C 3.782017 4.309095 6.827773 4.543896 4.997735 22 C 6.662675 7.301190 1.373790 8.015550 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925284 7.809836 1.470284 9.276084 9.178018 25 C 4.912316 4.342190 7.250759 5.585275 5.076641 26 C 9.127093 9.158257 2.511240 10.494052 10.524943 27 C 8.141653 7.607462 2.482774 9.440377 8.975660 28 C 10.326674 10.156568 3.780617 11.685550 11.535631 29 C 9.463131 8.776834 3.762802 10.745056 10.134855 30 C 10.483371 9.991468 4.273868 11.805607 11.364491 31 C 11.830066 11.210608 5.702422 13.137776 12.573785 32 H 2.737817 3.858818 4.307627 3.969748 4.826320 33 H 4.140019 4.492553 3.632042 5.471890 5.749144 34 H 2.893269 4.122076 4.798558 4.169402 5.116594 35 H 4.550996 3.846270 4.098340 5.569176 4.994373 36 H 3.348053 3.009738 5.347775 4.130055 3.849018 37 H 4.528152 4.636829 4.296974 5.490149 5.579959 38 H 4.022974 2.899903 4.938866 5.077742 4.220619 39 H 3.352777 1.084096 6.620223 3.867717 2.148203 40 H 2.152983 3.867064 8.657352 1.083441 3.411882 41 H 3.843460 2.165800 8.929852 3.401653 1.084155 42 H 3.715236 4.803184 7.102669 4.405649 5.371499 43 H 7.581460 8.341010 2.220580 8.923382 9.593666 44 H 5.798614 4.892383 7.953311 6.368242 5.533442 45 H 9.240181 9.540827 2.745886 10.611482 10.883333 46 H 7.392143 6.661587 2.670899 8.643596 8.015186 47 H 11.250868 11.180215 4.655769 12.619468 12.558920 48 H 9.811390 8.868680 4.630110 11.037428 10.191883 21 22 23 24 25 21 C 0.000000 22 C 6.876690 0.000000 23 C 5.078054 8.854808 0.000000 24 C 7.823590 2.538609 9.812088 0.000000 25 C 2.091004 7.662914 5.632886 7.947011 0.000000 26 C 8.830025 3.025596 11.106147 1.403782 9.024556 27 C 8.033547 3.778126 9.784122 1.403217 7.808574 28 C 9.876215 4.409581 12.213751 2.425957 9.857635 29 C 9.168149 4.960034 11.019570 2.426842 8.752774 30 C 10.034803 5.219181 12.180254 2.803777 9.738231 31 C 11.263716 6.624106 13.452014 4.232349 10.818110 32 H 4.950272 4.211274 4.844377 5.688427 6.038174 33 H 3.198198 3.824870 6.132031 4.663982 3.871289 34 H 2.646797 4.614948 5.108077 6.065479 4.137734 35 H 6.410645 4.871328 5.727641 4.901485 6.527762 36 H 6.153635 5.781523 4.316198 6.398558 6.582317 37 H 7.009719 4.634090 5.932938 5.355616 7.593208 38 H 3.677142 5.671159 5.124484 5.635213 3.138937 39 H 4.687777 7.285976 3.372922 7.434899 4.276768 40 H 5.058231 8.515215 2.162735 9.990017 6.336396 41 H 5.779360 9.439995 2.145526 9.850687 5.539504 42 H 1.081145 6.945152 5.175822 8.213220 3.150622 43 H 7.614978 1.080595 9.826202 2.948837 8.471461 44 H 3.136752 8.480566 6.223362 8.508566 1.081491 45 H 8.948220 2.727845 11.342762 2.165836 9.368788 46 H 7.467800 4.044525 8.888567 2.147345 7.142426 47 H 10.706055 5.068220 13.198758 3.408811 10.746248 48 H 9.523117 5.902199 11.179726 3.409988 8.888006 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790202 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452766 1.428572 32 H 6.810526 6.141274 8.078499 7.520846 8.394520 33 H 5.708855 5.020575 6.821898 6.255217 7.063133 34 H 7.066233 6.558258 8.293678 7.864102 8.652163 35 H 6.255164 4.669630 7.192848 5.859466 7.028262 36 H 7.706687 6.350821 8.763939 7.593297 8.719455 37 H 6.541405 5.516130 7.633024 6.771008 7.737966 38 H 6.935021 5.329308 7.797742 6.404615 7.571072 39 H 8.812806 7.054105 9.703380 8.131145 9.404833 40 H 11.149456 10.262004 12.389687 11.594128 12.599184 41 H 11.223883 9.516816 12.161601 10.598451 11.881942 42 H 9.152379 8.580839 10.278358 9.771149 10.565803 43 H 2.917168 4.325206 4.254203 5.325420 5.300666 44 H 9.583532 8.222369 10.304493 9.046100 10.061642 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410728 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794722 0.000000 33 H 8.382935 3.251872 0.000000 34 H 10.015354 2.606357 1.778875 0.000000 35 H 8.269204 3.059450 4.266348 4.749415 0.000000 36 H 9.998165 2.496824 4.716711 4.527018 1.776029 37 H 9.045594 2.473854 4.854829 4.877628 1.774130 38 H 8.740964 4.034335 2.601024 3.460933 3.492710 39 H 10.555330 4.319339 4.530199 4.581150 3.546241 40 H 13.958033 4.494152 6.149626 4.650793 6.438192 41 H 13.028389 5.806299 6.602089 6.116052 5.556448 42 H 11.840535 4.914948 3.580302 2.546705 6.846379 43 H 6.634979 5.143110 4.667223 5.397800 5.926894 44 H 11.044976 6.969111 4.766343 5.189957 7.122296 45 H 4.580833 6.844879 5.867789 7.051969 6.736339 46 H 4.596555 5.573830 4.583433 6.086204 3.783258 47 H 2.676189 8.956409 7.685586 9.113459 8.221672 48 H 2.676180 8.048935 6.776255 8.410552 6.060072 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990209 4.822127 0.000000 39 H 3.171455 4.712192 2.412100 0.000000 40 H 4.931238 6.132762 6.056463 4.951067 0.000000 41 H 4.521628 6.288716 4.768498 2.498557 4.300578 42 H 6.420193 7.187046 4.508449 5.357789 4.701731 43 H 6.815413 5.592392 6.667621 8.347282 9.354858 44 H 7.266351 8.338939 3.662966 4.661079 7.154616 45 H 8.031806 6.782218 7.433313 9.307397 11.178163 46 H 5.501016 4.869555 4.466256 6.052970 9.516969 47 H 9.758082 8.562513 8.810626 10.753762 13.285668 48 H 7.826466 7.161969 6.521061 8.117832 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485522 7.610378 0.000000 44 H 5.807103 4.167826 9.291383 0.000000 45 H 11.654811 9.148418 2.249662 10.009496 0.000000 46 H 8.508408 8.075595 4.798841 7.533014 4.298456 47 H 13.207278 11.061138 4.700575 11.198646 2.451502 48 H 10.550682 10.212744 6.348174 9.066563 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014239810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000357 -0.000003111 -0.000001995 2 9 0.000000323 -0.000002342 -0.000000726 3 9 -0.000000082 0.000001429 -0.000000208 4 8 -0.000000203 0.000001533 0.000000669 5 7 0.000000196 -0.000001039 0.000002792 6 7 -0.000000084 -0.000000259 -0.000001240 7 7 -0.000000344 0.000000481 0.000003842 8 7 -0.000000104 -0.000001056 0.000005135 9 7 -0.000000169 0.000002450 -0.000000077 10 6 0.000000021 0.000000122 0.000000048 11 6 0.000000261 -0.000000496 -0.000001630 12 6 0.000000111 -0.000001367 0.000001348 13 6 0.000000079 0.000000427 0.000000132 14 6 -0.000000027 0.000001159 -0.000002802 15 6 0.000000245 -0.000001035 -0.000001865 16 6 0.000000129 -0.000000765 -0.000000406 17 6 -0.000000385 0.000002006 0.000000172 18 6 0.000000307 -0.000001135 -0.000001682 19 6 -0.000000042 -0.000000494 -0.000000589 20 6 -0.000000227 0.000002353 0.000000303 21 6 -0.000000010 -0.000001913 0.000003906 22 6 0.000000418 -0.000002815 -0.000001848 23 6 -0.000000185 0.000001062 -0.000000127 24 6 0.000000055 -0.000000416 -0.000001276 25 6 -0.000000086 0.000000207 0.000005079 26 6 0.000000155 -0.000001361 -0.000001295 27 6 -0.000000049 0.000001199 -0.000000571 28 6 0.000000261 -0.000000508 -0.000001352 29 6 -0.000000014 0.000001994 -0.000000309 30 6 -0.000000022 0.000001064 -0.000000611 31 6 -0.000000718 0.000001662 -0.000000031 32 1 0.000000204 -0.000001340 -0.000002136 33 1 0.000000121 -0.000001520 0.000001411 34 1 0.000000261 -0.000002512 0.000000897 35 1 -0.000000164 0.000002059 -0.000002445 36 1 -0.000000106 0.000001564 -0.000002932 37 1 0.000000073 0.000000717 -0.000004107 38 1 -0.000000282 0.000001498 0.000001825 39 1 -0.000000382 0.000002958 0.000000649 40 1 0.000000223 -0.000001454 -0.000000818 41 1 -0.000000430 0.000003563 0.000000567 42 1 0.000000210 -0.000003083 0.000003504 43 1 0.000000620 -0.000003805 -0.000001948 44 1 -0.000000383 0.000001181 0.000006115 45 1 0.000000301 -0.000002691 -0.000001567 46 1 -0.000000210 0.000001939 -0.000000663 47 1 0.000000170 -0.000001348 -0.000001096 48 1 -0.000000393 0.000003237 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006115 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000064 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 82 DE= -3.59D-11 DEPred=-8.51D-12 R= 4.22D+00 Trust test= 4.22D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00052 0.00236 0.00313 0.00360 0.00506 Eigenvalues --- 0.00550 0.00985 0.01143 0.01383 0.01499 Eigenvalues --- 0.01793 0.01829 0.01964 0.02042 0.02066 Eigenvalues --- 0.02128 0.02142 0.02154 0.02165 0.02174 Eigenvalues --- 0.02187 0.02189 0.02202 0.02226 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02446 Eigenvalues --- 0.02504 0.02615 0.02895 0.02980 0.03857 Eigenvalues --- 0.04803 0.04926 0.05242 0.05574 0.05600 Eigenvalues --- 0.05688 0.05826 0.06041 0.06323 0.06665 Eigenvalues --- 0.07132 0.08004 0.08856 0.09335 0.12379 Eigenvalues --- 0.13424 0.14701 0.15348 0.15947 0.15985 Eigenvalues --- 0.16003 0.16004 0.16013 0.16018 0.16042 Eigenvalues --- 0.16062 0.16111 0.16447 0.16831 0.17387 Eigenvalues --- 0.17996 0.18629 0.19885 0.20878 0.22129 Eigenvalues --- 0.22591 0.22757 0.23046 0.23693 0.24024 Eigenvalues --- 0.24197 0.24260 0.24707 0.24947 0.25041 Eigenvalues --- 0.25082 0.25744 0.25854 0.26449 0.27102 Eigenvalues --- 0.27793 0.28497 0.29414 0.30540 0.31680 Eigenvalues --- 0.32347 0.33403 0.33800 0.34445 0.34498 Eigenvalues --- 0.34537 0.34602 0.34782 0.34870 0.35218 Eigenvalues --- 0.35401 0.35450 0.35472 0.35502 0.35513 Eigenvalues --- 0.35552 0.35628 0.35909 0.36114 0.36381 Eigenvalues --- 0.38304 0.41267 0.41349 0.42252 0.42625 Eigenvalues --- 0.42993 0.43899 0.44169 0.45584 0.46296 Eigenvalues --- 0.46503 0.46953 0.47191 0.47602 0.47826 Eigenvalues --- 0.47942 0.48638 0.49789 0.50890 0.52007 Eigenvalues --- 0.53087 0.54797 0.56136 0.57043 0.61084 Eigenvalues --- 0.64491 0.66920 1.27375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.57498106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.15599462D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14024 D5 -2.80458 -0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11391 -0.00000 0.00000 -0.00000 -0.00000 3.11390 D9 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D10 -0.98134 -0.00000 0.00000 -0.00001 -0.00001 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-0.00000 -0.00000 3.14092 D120 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.547877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714499 2.562705 2 9 0 -3.569191 -1.142765 1.731906 3 9 0 -7.010339 -1.112187 -1.438213 4 8 0 -0.873557 0.290275 -1.258476 5 7 0 -2.130720 2.040711 0.730750 6 7 0 1.550277 -1.017720 0.229862 7 7 0 -1.823380 2.743143 -0.382140 8 7 0 -3.484793 3.761554 0.751152 9 7 0 8.660963 0.929658 -1.670685 10 6 0 -1.561303 -0.209812 -0.138797 11 6 0 -0.886713 -1.562261 0.256178 12 6 0 -1.438149 0.801594 1.025634 13 6 0 -3.038209 -0.457603 -0.476237 14 6 0 -0.805308 -2.513695 -0.940731 15 6 0 0.478424 -1.383330 0.866211 16 6 0 -3.968981 -0.907492 0.461853 17 6 0 -3.519359 -0.242482 -1.770091 18 6 0 2.652169 -0.968553 1.055228 19 6 0 -5.304170 -1.134887 0.170769 20 6 0 -4.850997 -0.456609 -2.113597 21 6 0 -3.122156 2.659643 1.390302 22 6 0 2.404219 -1.316028 2.361015 23 6 0 -5.722414 -0.899787 -1.130735 24 6 0 3.948878 -0.565542 0.491435 25 6 0 -2.665705 3.762725 -0.326428 26 6 0 5.113814 -0.522493 1.273530 27 6 0 4.033862 -0.212295 -0.863930 28 6 0 6.325768 -0.139230 0.723640 29 6 0 5.240869 0.172598 -1.425716 30 6 0 6.396820 0.211570 -0.633216 31 6 0 7.644693 0.607333 -1.205057 32 1 0 -1.527029 -2.012002 1.020958 33 1 0 -0.380159 1.026619 1.182506 34 1 0 -1.859331 0.401281 1.947621 35 1 0 -0.152184 -2.100512 -1.710745 36 1 0 -1.796838 -2.677961 -1.370240 37 1 0 -0.403917 -3.479708 -0.623555 38 1 0 -1.072261 1.245536 -1.315170 39 1 0 -2.815618 0.095723 -2.522175 40 1 0 -5.989075 -1.482692 0.934824 41 1 0 -5.210870 -0.286119 -3.121970 42 1 0 -3.535550 2.282936 2.315544 43 1 0 3.087331 -1.361035 3.197088 44 1 0 -2.680009 4.529055 -1.089420 45 1 0 5.080906 -0.791520 2.323998 46 1 0 3.135419 -0.243979 -1.469681 47 1 0 7.219385 -0.110152 1.337837 48 1 0 5.294576 0.443814 -2.474760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753077 4.678898 0.000000 4 O 4.611005 4.273457 6.297563 0.000000 5 N 5.075912 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336733 8.722129 3.130650 4.811926 7 N 5.930659 4.755768 6.548542 2.772488 1.351441 8 N 7.156473 5.002134 6.401261 4.786120 2.189802 9 N 9.352683 12.862707 15.805470 9.564821 11.111334 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672587 2.969965 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081848 6.380762 2.822740 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229515 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260477 9.980077 4.400979 5.660123 19 C 6.536704 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959269 3.843805 6.111069 4.205488 1.342025 22 C 1.711993 6.008945 10.154289 5.140500 5.872915 23 C 7.497792 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641552 11.141221 5.201009 6.619013 25 C 7.072792 5.396004 6.623947 4.017265 2.090255 26 C 4.702402 8.717192 12.437700 6.551356 7.703759 27 C 4.977178 8.087679 11.095674 4.948838 6.754340 28 C 6.077503 9.996695 13.545184 7.479542 8.732948 29 C 6.294682 9.450815 12.318398 6.117845 7.904462 30 C 6.767069 10.331960 13.496379 7.297638 8.827519 31 C 8.191640 11.723472 14.757408 8.524316 10.067801 32 H 2.767166 2.330547 6.076502 3.305045 4.107694 33 H 3.270984 3.895894 7.443248 2.596929 2.072904 34 H 3.416330 2.313921 6.347231 3.356059 2.059650 35 H 4.384978 4.944195 6.934360 2.537870 5.198580 36 H 4.784388 3.888621 5.443975 3.110524 5.176051 37 H 3.821415 4.585680 7.064959 3.851812 5.940625 38 H 5.208247 4.606876 6.390208 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938238 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866806 3.475226 6.139358 4.881652 2.131617 43 H 2.446111 6.819361 11.113545 6.186074 6.699459 44 H 8.005952 6.396880 7.120184 4.610761 3.131548 45 H 4.433123 8.677449 12.667094 7.032783 7.909963 46 H 4.909746 7.483968 10.182887 4.049929 6.147677 47 H 6.775522 10.845043 14.532569 8.508637 9.613492 48 H 7.118557 9.938795 12.446144 6.288783 8.243810 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613555 10.717766 12.704500 0.000000 10 C 3.235823 2.974533 4.501508 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588015 2.428959 3.609080 10.453641 1.547259 13 C 4.676164 3.424827 4.416697 11.841530 1.535095 14 C 3.026055 5.383571 7.029997 10.099495 2.553918 15 C 1.299030 4.887173 6.495396 8.873539 2.558842 16 C 5.525231 4.317762 4.702991 12.939796 2.577683 17 C 5.504727 3.703608 4.731825 12.236995 2.548759 18 C 1.377612 5.989429 7.754269 6.865815 4.444630 19 C 6.855702 5.240298 5.255674 14.236510 3.867899 20 C 6.839807 4.733162 5.278844 13.590106 3.844845 21 C 6.058156 2.198941 1.324473 12.296519 3.606686 22 C 2.315172 6.471040 7.940653 7.774610 4.816445 23 C 7.399808 5.388302 5.502413 14.509305 4.332995 24 C 2.454827 6.710402 8.605271 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752732 4.127465 26 C 3.746104 7.844124 9.620914 4.833157 6.830053 27 C 2.830774 6.578298 8.656219 4.833733 5.641958 28 C 4.880664 8.714324 10.557651 3.511189 7.934398 29 C 4.216428 7.589490 9.682796 3.511438 6.933393 30 C 5.073957 8.604858 10.590804 2.591975 7.984593 31 C 6.468516 9.740805 11.732064 1.163403 9.303494 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968743 2.734494 4.159891 9.481138 2.160950 34 H 4.073044 3.303544 3.919835 11.137679 2.194401 35 H 2.799422 5.293305 7.178512 9.319608 2.833969 36 H 4.064468 5.510482 6.986906 11.066652 2.768336 37 H 3.257081 6.387255 7.988585 10.134645 3.502392 38 H 3.793041 1.917694 4.052202 9.744836 1.934180 39 H 5.279631 3.545860 4.959918 11.538301 2.710562 40 H 7.586501 6.078248 5.814403 15.074207 4.730545 41 H 7.581762 5.306429 5.862088 14.000432 4.714285 42 H 6.411711 3.228129 2.153186 12.902570 4.016869 43 H 3.359291 7.332819 8.684258 7.746475 5.836372 44 H 7.099475 2.103222 2.150451 11.912648 4.961054 45 H 4.111194 8.214998 9.827285 5.633539 7.107931 46 H 2.449448 5.890274 8.050069 5.652385 4.881764 47 H 5.847228 9.636971 11.397971 3.494361 8.904542 48 H 4.844672 7.767321 9.924275 3.495017 7.272347 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638352 1.397083 3.634875 4.922793 18 C 3.676229 4.457018 5.914969 4.280825 2.221021 19 C 4.438903 4.407592 2.451919 4.834904 5.829559 20 C 4.749089 4.804724 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585996 6.197332 4.757835 2.438782 23 C 5.074091 5.089160 2.798008 5.178680 6.532381 24 C 4.942847 5.583412 7.054603 5.333731 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174338 6.689013 8.337948 6.625998 4.732208 27 C 5.223898 5.877187 7.086937 5.359096 4.123814 28 C 7.366372 7.826543 9.445906 7.698082 5.979929 29 C 6.586787 7.142411 8.357141 6.633825 5.509512 30 C 7.548997 8.030358 9.460032 7.706639 6.310261 31 C 8.923410 9.354771 10.760561 9.011837 7.720641 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653953 4.951714 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633716 5.711318 3.427793 5.397117 7.034026 42 H 5.103221 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465542 7.199427 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362578 6.835338 8.594932 6.947795 4.863972 46 H 4.570996 5.313883 6.256697 4.578289 3.716737 47 H 8.305868 8.711008 10.422563 8.681278 6.876334 48 H 7.049163 7.596734 8.616378 6.950446 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826227 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160946 2.425644 0.000000 21 C 3.782008 4.309082 6.827804 4.543887 4.997722 22 C 6.662687 7.301186 1.373790 8.015563 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809829 1.470284 9.276091 9.178010 25 C 4.912316 4.342185 7.250776 5.585275 5.076638 26 C 9.127114 9.158260 2.511239 10.494070 10.524944 27 C 8.141651 7.607443 2.482774 9.440371 8.975638 28 C 10.326694 10.156569 3.780616 11.685566 11.535629 29 C 9.463131 8.776815 3.762801 10.745051 10.134833 30 C 10.483382 9.991459 4.273867 11.805613 11.364479 31 C 11.830076 11.210598 5.702420 13.137780 12.573770 32 H 2.737822 3.858826 4.307628 3.969754 4.826328 33 H 4.140020 4.492552 3.632069 5.471892 5.749144 34 H 2.893271 4.122076 4.798588 4.169404 5.116594 35 H 4.550980 3.846254 4.098333 5.569155 4.994352 36 H 3.348033 3.009737 5.347769 4.130031 3.849009 37 H 4.528143 4.636827 4.296960 5.490138 5.579953 38 H 4.022974 2.899903 4.938862 5.077743 4.220619 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715221 4.803167 7.102707 4.405632 5.371480 43 H 7.581474 8.341006 2.220580 8.923398 9.593665 44 H 5.798616 4.892381 7.953323 6.368244 5.533442 45 H 9.240210 9.540837 2.745884 10.611507 10.883341 46 H 7.392129 6.661556 2.670899 8.643579 8.015154 47 H 11.250894 11.180222 4.655769 12.619491 12.558924 48 H 9.811382 8.868654 4.630109 11.037415 10.191853 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078043 8.854815 0.000000 24 C 7.823637 2.538608 9.812086 0.000000 25 C 2.091004 7.662912 5.632885 7.947044 0.000000 26 C 8.830109 3.025596 11.106155 1.403782 9.024627 27 C 8.033565 3.778126 9.784107 1.403217 7.808578 28 C 9.876305 4.409581 12.213757 2.425957 9.857712 29 C 9.168180 4.960033 11.019555 2.426841 8.752792 30 C 10.034868 5.219180 12.180249 2.803776 9.738284 31 C 11.263787 6.624104 13.452007 4.232348 10.818170 32 H 4.950264 4.211276 4.844384 5.688426 6.038171 33 H 3.198202 3.824871 6.132032 4.664024 3.871289 34 H 2.646797 4.614965 5.108079 6.065518 4.137735 35 H 6.410640 4.871329 5.727619 4.901473 6.527761 36 H 6.153623 5.781523 4.316180 6.398547 6.582318 37 H 7.009713 4.634090 5.932928 5.355594 7.593208 38 H 3.677138 5.671143 5.124485 5.635216 3.138935 39 H 4.687764 7.285965 3.372922 7.434886 4.276761 40 H 5.058224 8.515232 2.162735 9.990028 6.336398 41 H 5.779347 9.439991 2.145526 9.850673 5.539500 42 H 1.081145 6.945176 5.175804 8.213274 3.150622 43 H 7.614988 1.080595 9.826210 2.948836 8.471452 44 H 3.136753 8.480559 6.223364 8.508594 1.081491 45 H 8.948326 2.727844 11.342778 2.165835 9.368879 46 H 7.467782 4.044524 8.888542 2.147345 7.142391 47 H 10.706166 5.068220 13.198770 3.408811 10.746347 48 H 9.523129 5.902198 11.179702 3.409988 8.888002 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141274 8.078496 7.520846 8.394519 33 H 5.708921 5.020596 6.821966 6.255248 7.063186 34 H 7.066294 6.558278 8.293740 7.864130 8.652210 35 H 6.255140 4.669629 7.192824 5.859461 7.028246 36 H 7.706665 6.350820 8.763916 7.593292 8.719439 37 H 6.541361 5.516126 7.632980 6.770997 7.737935 38 H 6.935043 5.329295 7.797767 6.404610 7.571084 39 H 8.812801 7.054079 9.703374 8.131120 9.404818 40 H 11.149478 10.262002 12.389708 11.594127 12.599193 41 H 11.223876 9.516788 12.161592 10.598422 11.881921 42 H 9.152471 8.580864 10.278455 9.771186 10.565875 43 H 2.917167 4.325204 4.254202 5.325418 5.300664 44 H 9.583599 8.222367 10.304567 9.046112 10.061691 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382989 3.251865 0.000000 34 H 10.015403 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266359 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527012 1.776029 37 H 9.045561 2.473856 4.854833 4.877627 1.774130 38 H 8.740980 4.034335 2.601022 3.460932 3.492715 39 H 10.555314 4.319347 4.530198 4.581150 3.546230 40 H 13.958042 4.494157 6.149628 4.650796 6.438171 41 H 13.028366 5.806308 6.602088 6.116052 5.556427 42 H 11.840613 4.914937 3.580307 2.546705 6.846370 43 H 6.634976 5.143113 4.667217 5.397813 5.926897 44 H 11.045034 6.969110 4.766343 5.189957 7.122297 45 H 4.580833 6.844873 5.867867 7.052043 6.736308 46 H 4.596554 5.573832 4.583427 6.086201 3.783274 47 H 2.676188 8.956406 7.685665 9.113533 8.221643 48 H 2.676179 8.048936 6.776273 8.410568 6.060075 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931211 6.132749 6.056464 4.951067 0.000000 41 H 4.521623 6.288711 4.768498 2.498557 4.300578 42 H 6.420173 7.187037 4.508445 5.357773 4.701716 43 H 6.815416 5.592396 6.667600 8.347271 9.354880 44 H 7.266356 8.338940 3.662966 4.661075 7.154620 45 H 8.031776 6.782161 7.433344 9.307400 11.178193 46 H 5.501029 4.869576 4.466218 6.052932 9.516956 47 H 9.758053 8.562458 8.810660 10.753761 13.285695 48 H 7.826468 7.161970 6.521045 8.117800 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610400 0.000000 44 H 5.807101 4.167826 9.291369 0.000000 45 H 11.654813 9.148533 2.249661 10.009583 0.000000 46 H 8.508371 8.075584 4.798839 7.532972 4.298456 47 H 13.207274 11.061257 4.700574 11.198743 2.451504 48 H 10.550644 10.212762 6.348171 9.066553 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010103583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000000 0.000001 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 445. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3512 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000690 -0.000003163 -0.000002216 2 9 0.000000270 -0.000002273 -0.000000943 3 9 -0.000000291 0.000001398 -0.000000248 4 8 -0.000000180 0.000001494 0.000000537 5 7 -0.000000093 -0.000000962 0.000003073 6 7 0.000000310 -0.000000222 -0.000001589 7 7 -0.000000008 0.000000336 0.000003593 8 7 0.000000130 -0.000001190 0.000005321 9 7 -0.000000305 0.000002438 0.000000001 10 6 -0.000000081 -0.000000014 0.000000042 11 6 -0.000000026 -0.000000281 -0.000001805 12 6 0.000000079 -0.000001380 0.000001274 13 6 -0.000000151 0.000000418 -0.000000003 14 6 -0.000000044 0.000001034 -0.000002868 15 6 0.000000035 -0.000001101 -0.000001377 16 6 0.000000220 -0.000000829 -0.000000179 17 6 -0.000000183 0.000001987 0.000000391 18 6 0.000000146 -0.000001270 -0.000001022 19 6 0.000000112 -0.000000469 -0.000000486 20 6 -0.000000337 0.000002351 0.000000219 21 6 -0.000000025 -0.000001780 0.000003779 22 6 0.000000351 -0.000002809 -0.000001922 23 6 0.000000000 0.000001134 -0.000000122 24 6 0.000000143 -0.000000492 -0.000000984 25 6 -0.000000445 0.000000226 0.000005240 26 6 0.000000347 -0.000001316 -0.000001292 27 6 -0.000000150 0.000001249 -0.000000893 28 6 -0.000000049 -0.000000666 -0.000000867 29 6 -0.000000151 0.000001980 -0.000000548 30 6 -0.000000025 0.000001066 -0.000000544 31 6 -0.000000191 0.000001825 -0.000000317 32 1 0.000000238 -0.000001373 -0.000002097 33 1 0.000000182 -0.000001473 0.000001442 34 1 0.000000242 -0.000002531 0.000000931 35 1 -0.000000141 0.000002093 -0.000002450 36 1 -0.000000076 0.000001580 -0.000002900 37 1 0.000000077 0.000000722 -0.000004094 38 1 -0.000000242 0.000001595 0.000001785 39 1 -0.000000379 0.000002939 0.000000633 40 1 0.000000201 -0.000001453 -0.000000811 41 1 -0.000000447 0.000003575 0.000000526 42 1 0.000000260 -0.000003019 0.000003426 43 1 0.000000407 -0.000003805 -0.000002129 44 1 -0.000000354 0.000001173 0.000006069 45 1 0.000000421 -0.000002590 -0.000001661 46 1 -0.000000254 0.000001905 -0.000000684 47 1 0.000000172 -0.000001312 -0.000001088 48 1 -0.000000405 0.000003255 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000062 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 83 DE= 5.00D-12 DEPred=-1.55D-11 R=-3.23D-01 Trust test=-3.23D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00032 0.00244 0.00285 0.00359 0.00462 Eigenvalues --- 0.00537 0.00992 0.01147 0.01376 0.01497 Eigenvalues --- 0.01792 0.01847 0.01959 0.02043 0.02066 Eigenvalues --- 0.02128 0.02141 0.02151 0.02166 0.02174 Eigenvalues --- 0.02187 0.02194 0.02201 0.02227 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02283 0.02455 Eigenvalues --- 0.02505 0.02625 0.02902 0.02977 0.03884 Eigenvalues --- 0.04816 0.04920 0.05294 0.05595 0.05602 Eigenvalues --- 0.05690 0.05888 0.06047 0.06304 0.06742 Eigenvalues --- 0.07158 0.08187 0.08848 0.09343 0.12260 Eigenvalues --- 0.13481 0.14319 0.15276 0.15953 0.15987 Eigenvalues --- 0.16002 0.16005 0.16013 0.16018 0.16049 Eigenvalues --- 0.16063 0.16111 0.16435 0.17064 0.17365 Eigenvalues --- 0.17932 0.18653 0.20083 0.20878 0.22089 Eigenvalues --- 0.22587 0.22680 0.23125 0.23578 0.24117 Eigenvalues --- 0.24210 0.24262 0.24710 0.24954 0.25061 Eigenvalues --- 0.25075 0.25794 0.25887 0.26496 0.27161 Eigenvalues --- 0.27814 0.28610 0.29418 0.30392 0.31630 Eigenvalues --- 0.32419 0.33457 0.34091 0.34446 0.34492 Eigenvalues --- 0.34534 0.34612 0.34863 0.35033 0.35215 Eigenvalues --- 0.35402 0.35432 0.35475 0.35508 0.35527 Eigenvalues --- 0.35548 0.35621 0.35983 0.36110 0.36454 Eigenvalues --- 0.38272 0.41255 0.41337 0.42334 0.42584 Eigenvalues --- 0.43087 0.44088 0.44305 0.45178 0.46259 Eigenvalues --- 0.46471 0.46942 0.47147 0.47602 0.47786 Eigenvalues --- 0.47925 0.48592 0.49931 0.50860 0.52273 Eigenvalues --- 0.52965 0.54846 0.56283 0.57095 0.61407 Eigenvalues --- 0.64494 0.66995 1.27674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.34369371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27424 0.72576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.121223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714500 2.562697 2 9 0 -3.569190 -1.142773 1.731901 3 9 0 -7.010339 -1.112183 -1.438216 4 8 0 -0.873559 0.290285 -1.258475 5 7 0 -2.130724 2.040709 0.730763 6 7 0 1.550278 -1.017720 0.229856 7 7 0 -1.823386 2.743147 -0.382124 8 7 0 -3.484801 3.761549 0.751175 9 7 0 8.660972 0.929639 -1.670685 10 6 0 -1.561304 -0.209809 -0.138798 11 6 0 -0.886712 -1.562259 0.256170 12 6 0 -1.438151 0.801591 1.025638 13 6 0 -3.038210 -0.457600 -0.476238 14 6 0 -0.805307 -2.513687 -0.940744 15 6 0 0.478425 -1.383330 0.866203 16 6 0 -3.968980 -0.907495 0.461850 17 6 0 -3.519361 -0.242473 -1.770091 18 6 0 2.652170 -0.968552 1.055223 19 6 0 -5.304169 -1.134889 0.170765 20 6 0 -4.850999 -0.456599 -2.113597 21 6 0 -3.122160 2.659635 1.390319 22 6 0 2.404218 -1.316028 2.361010 23 6 0 -5.722414 -0.899783 -1.130738 24 6 0 3.948880 -0.565542 0.491432 25 6 0 -2.665714 3.762727 -0.326406 26 6 0 5.113805 -0.522443 1.273541 27 6 0 4.033876 -0.212347 -0.863946 28 6 0 6.325761 -0.139184 0.723651 29 6 0 5.240886 0.172540 -1.425732 30 6 0 6.396825 0.211561 -0.633218 31 6 0 7.644701 0.607318 -1.205058 32 1 0 -1.527027 -2.012004 1.020948 33 1 0 -0.380161 1.026617 1.182511 34 1 0 -1.859330 0.401272 1.947624 35 1 0 -0.152183 -2.100499 -1.710756 36 1 0 -1.796837 -2.677952 -1.370253 37 1 0 -0.403914 -3.479701 -0.623572 38 1 0 -1.072265 1.245546 -1.315163 39 1 0 -2.815620 0.095737 -2.522174 40 1 0 -5.989074 -1.482699 0.934819 41 1 0 -5.210872 -0.286105 -3.121970 42 1 0 -3.535552 2.282922 2.315559 43 1 0 3.087329 -1.361039 3.197083 44 1 0 -2.680021 4.529062 -1.089393 45 1 0 5.080885 -0.791423 2.324021 46 1 0 3.135443 -0.244069 -1.469708 47 1 0 7.219368 -0.110067 1.337860 48 1 0 5.294603 0.443714 -2.474786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611003 4.273456 6.297563 0.000000 5 N 5.075906 3.634009 6.201278 2.932834 0.000000 6 N 2.562361 5.336734 8.722130 3.130653 4.811930 7 N 5.930654 4.755767 6.548541 2.772489 1.351441 8 N 7.156466 5.002132 6.401259 4.786121 2.189802 9 N 9.352683 12.862712 15.805476 9.564830 11.111351 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672582 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372189 4.139045 2.420111 2.919234 14 C 3.916179 4.081848 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484739 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260476 9.980078 4.400980 5.660123 19 C 6.536702 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959263 3.843803 6.111068 4.205489 1.342025 22 C 1.711993 6.008943 10.154288 5.140499 5.872911 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641553 11.141222 5.201012 6.619018 25 C 7.072787 5.396001 6.623944 4.017266 2.090255 26 C 4.702402 8.717184 12.437696 6.551347 7.703736 27 C 4.977179 8.087690 11.095683 4.948860 6.754380 28 C 6.077502 9.996689 13.545182 7.479536 8.732932 29 C 6.294682 9.450826 12.318408 6.117865 7.904502 30 C 6.767069 10.331963 13.496384 7.297645 8.827532 31 C 8.191640 11.723476 14.757413 8.524325 10.067817 32 H 2.767166 2.330546 6.076502 3.305045 4.107693 33 H 3.270979 3.895894 7.443248 2.596928 2.072904 34 H 3.416324 2.313921 6.347232 3.356059 2.059650 35 H 4.384980 4.944195 6.934361 2.537871 5.198581 36 H 4.784389 3.888621 5.443975 3.110525 5.176051 37 H 3.821418 4.585679 7.064959 3.851813 5.940624 38 H 5.208245 4.606876 6.390207 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851441 40 H 6.938236 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453891 42 H 5.866798 3.475223 6.139357 4.881652 2.131617 43 H 2.446110 6.819358 11.113543 6.186073 6.699456 44 H 8.005948 6.396877 7.120181 4.610762 3.131548 45 H 4.433122 8.677433 12.667084 7.032764 7.909914 46 H 4.909747 7.483987 10.182903 4.049969 6.147747 47 H 6.775521 10.845032 14.532564 8.508625 9.613460 48 H 7.118558 9.938812 12.446160 6.288814 8.243871 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961695 2.254287 0.000000 9 N 7.613556 10.717788 12.704524 0.000000 10 C 3.235826 2.974533 4.501508 10.399036 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588018 2.428959 3.609080 10.453652 1.547259 13 C 4.676165 3.424827 4.416696 11.841537 1.535095 14 C 3.026053 5.383572 7.029997 10.099492 2.553919 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525232 4.317760 4.702989 12.939802 2.577683 17 C 5.504728 3.703608 4.731825 12.237003 2.548759 18 C 1.377612 5.989431 7.754270 6.865815 4.444630 19 C 6.855703 5.240296 5.255672 14.236516 3.867899 20 C 6.839808 4.733161 5.278844 13.590113 3.844844 21 C 6.058159 2.198941 1.324473 12.296538 3.606685 22 C 2.315172 6.471038 7.940649 7.774610 4.816443 23 C 7.399809 5.388301 5.502411 14.509312 4.332995 24 C 2.454827 6.710408 8.605277 5.395751 5.557504 25 C 6.398178 1.323693 1.353545 11.752757 4.127464 26 C 3.746105 7.844101 9.620887 4.833157 6.830045 27 C 2.830775 6.578345 8.656268 4.833733 5.641976 28 C 4.880665 8.714308 10.557632 3.511189 7.934393 29 C 4.216429 7.589537 9.682846 3.511438 6.933410 30 C 5.073958 8.604874 10.590821 2.591975 7.984599 31 C 6.468517 9.740824 11.732085 1.163403 9.303501 32 H 3.329300 4.966680 6.102423 10.940452 2.143383 33 H 2.968747 2.734495 4.159891 9.481151 2.160950 34 H 4.073045 3.303544 3.919835 11.137688 2.194402 35 H 2.799421 5.293307 7.178514 9.319606 2.833970 36 H 4.064467 5.510483 6.986906 11.066650 2.768336 37 H 3.257078 6.387256 7.988585 10.134638 3.502392 38 H 3.793045 1.917695 4.052204 9.744850 1.934180 39 H 5.279633 3.545860 4.959919 11.538310 2.710563 40 H 7.586502 6.078246 5.814400 15.074212 4.730544 41 H 7.581764 5.306428 5.862088 14.000440 4.714285 42 H 6.411713 3.228129 2.153186 12.902586 4.016869 43 H 3.359291 7.332817 8.684254 7.746475 5.836371 44 H 7.099481 2.103222 2.150451 11.912677 4.961054 45 H 4.111195 8.214948 9.827226 5.633539 7.107913 46 H 2.449448 5.890355 8.050151 5.652385 4.881795 47 H 5.847229 9.636939 11.397931 3.494361 8.904531 48 H 4.844672 7.767393 9.924353 3.495017 7.272372 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922793 18 C 3.676229 4.457018 5.914970 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749089 4.804724 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089160 2.798008 5.178680 6.532381 24 C 4.942848 5.583415 7.054605 5.333730 3.585148 25 C 5.644442 3.478974 4.239382 6.575097 6.147343 26 C 6.174339 6.688994 8.337942 6.626008 4.732208 27 C 5.223899 5.877217 7.086951 5.359081 4.123815 28 C 7.366373 7.826530 9.445902 7.698090 5.979929 29 C 6.586788 7.142440 8.357155 6.633812 5.509512 30 C 7.548998 8.030367 9.460037 7.706637 6.310262 31 C 8.923411 9.354782 10.760567 9.011834 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828874 4.236817 3.133588 35 H 2.167495 4.190907 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703084 4.011772 1.093114 2.718957 38 H 3.222932 2.410461 2.733027 3.787253 3.751531 39 H 3.766807 3.870740 2.131099 3.653953 4.951714 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633716 5.711319 3.427793 5.397117 7.034026 42 H 5.103220 2.873557 3.943595 6.408214 5.626193 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289510 6.982586 45 H 6.362580 6.835300 8.594917 6.947815 4.863972 46 H 4.570997 5.313936 6.256722 4.578261 3.716738 47 H 8.305869 8.710984 10.422554 8.681292 6.876334 48 H 7.049164 7.596777 8.616399 6.950425 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826227 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782007 4.309082 6.827805 4.543885 4.997722 22 C 6.662685 7.301185 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809832 1.470284 9.276093 9.178012 25 C 4.912313 4.342184 7.250778 5.585273 5.076636 26 C 9.127107 9.158254 2.511239 10.494064 10.524939 27 C 8.141663 7.607457 2.482774 9.440382 8.975650 28 C 10.326690 10.156566 3.780616 11.685563 11.535626 29 C 9.463143 8.776829 3.762802 10.745062 10.134846 30 C 10.483386 9.991465 4.273868 11.805617 11.364484 31 C 11.830081 11.210605 5.702421 13.137785 12.573777 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632069 5.471892 5.749144 34 H 2.893271 4.122077 4.798587 4.169405 5.116595 35 H 4.550980 3.846254 4.098334 5.569155 4.994353 36 H 3.348033 3.009737 5.347770 4.130031 3.849009 37 H 4.528143 4.636827 4.296961 5.490138 5.579954 38 H 4.022974 2.899902 4.938864 5.077742 4.220618 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715220 4.803168 7.102706 4.405631 5.371480 43 H 7.581472 8.341005 2.220580 8.923396 9.593664 44 H 5.798613 4.892380 7.953326 6.368241 5.533440 45 H 9.240196 9.540824 2.745885 10.611495 10.883330 46 H 7.392150 6.661580 2.670899 8.643596 8.015174 47 H 11.250885 11.180214 4.655768 12.619483 12.558917 48 H 9.811400 8.868676 4.630109 11.037432 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823642 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632883 7.947051 0.000000 26 C 8.830083 3.025595 11.106151 1.403782 9.024601 27 C 8.033608 3.778126 9.784117 1.403217 7.808628 28 C 9.876287 4.409580 12.213754 2.425958 9.857695 29 C 9.168223 4.960033 11.019566 2.426841 8.752844 30 C 10.034882 5.219180 12.180254 2.803777 9.738302 31 C 11.263804 6.624104 13.452012 4.232348 10.818192 32 H 4.950262 4.211276 4.844384 5.688427 6.038169 33 H 3.198202 3.824867 6.132032 4.664027 3.871290 34 H 2.646796 4.614960 5.108079 6.065520 4.137734 35 H 6.410640 4.871331 5.727619 4.901473 6.527763 36 H 6.153623 5.781524 4.316180 6.398547 6.582318 37 H 7.009712 4.634093 5.932928 5.355592 7.593208 38 H 3.677139 5.671142 5.124484 5.635222 3.138936 39 H 4.687765 7.285965 3.372922 7.434889 4.276762 40 H 5.058222 8.515231 2.162735 9.990029 6.336395 41 H 5.779347 9.439990 2.145526 9.850675 5.539499 42 H 1.081145 6.945170 5.175804 8.213276 3.150622 43 H 7.614984 1.080595 9.826209 2.948836 8.471450 44 H 3.136752 8.480557 6.223361 8.508602 1.081491 45 H 8.948271 2.727843 11.342768 2.165836 9.368823 46 H 7.467854 4.044525 8.888560 2.147345 7.142477 47 H 10.706129 5.068219 13.198763 3.408811 10.746309 48 H 9.523195 5.902198 11.179719 3.409988 8.888084 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708899 5.020632 6.821952 6.255281 7.063195 34 H 7.066276 6.558303 8.293728 7.864154 8.652216 35 H 6.255151 4.669614 7.192833 5.859448 7.028244 36 H 7.706674 6.350808 8.763924 7.593281 8.719438 37 H 6.541378 5.516100 7.632993 6.770974 7.737930 38 H 6.935030 5.329328 7.797758 6.404642 7.571096 39 H 8.812796 7.054094 9.703371 8.131136 9.404825 40 H 11.149472 10.262012 12.389704 11.594137 12.599197 41 H 11.223872 9.516800 12.161590 10.598434 11.881927 42 H 9.152445 8.580902 10.278437 9.771225 10.565886 43 H 2.917166 4.325205 4.254201 5.325419 5.300664 44 H 9.583573 8.222421 10.304550 9.046168 10.061712 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383000 3.251865 0.000000 34 H 10.015411 2.606350 1.778875 0.000000 35 H 8.269184 3.059450 4.266360 4.749417 0.000000 36 H 9.998146 2.496823 4.716715 4.527012 1.776029 37 H 9.045554 2.473856 4.854833 4.877626 1.774130 38 H 8.740993 4.034335 2.601022 3.460932 3.492716 39 H 10.555322 4.319347 4.530198 4.581151 3.546230 40 H 13.958046 4.494156 6.149628 4.650796 6.438171 41 H 13.028373 5.806307 6.602088 6.116053 5.556427 42 H 11.840627 4.914935 3.580307 2.546704 6.846370 43 H 6.634976 5.143113 4.667214 5.397808 5.926899 44 H 11.045059 6.969109 4.766343 5.189957 7.122298 45 H 4.580832 6.844876 5.867822 7.052006 6.736328 46 H 4.596554 5.573831 4.583489 6.086246 3.783242 47 H 2.676188 8.956407 7.685637 9.113509 8.221657 48 H 2.676179 8.048935 6.776322 8.410605 6.060053 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171465 4.712194 2.412099 0.000000 40 H 4.931211 6.132749 6.056463 4.951067 0.000000 41 H 4.521624 6.288712 4.768497 2.498557 4.300578 42 H 6.420172 7.187035 4.508445 5.357774 4.701714 43 H 6.815416 5.592398 6.667600 8.347270 9.354878 44 H 7.266357 8.338941 3.662967 4.661075 7.154616 45 H 8.031794 6.782195 7.433315 9.307388 11.178181 46 H 5.501005 4.869528 4.466279 6.052959 9.516972 47 H 9.758066 8.562481 8.810642 10.753754 13.285688 48 H 7.826449 7.161932 6.521095 8.117824 11.943946 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807099 4.167826 9.291367 0.000000 45 H 11.654803 9.148479 2.249659 10.009526 0.000000 46 H 8.508390 8.075649 4.798841 7.533063 4.298456 47 H 13.207268 11.061221 4.700573 11.198704 2.451503 48 H 10.550663 10.212822 6.348172 9.066642 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007692555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2063. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 712. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000003143 -0.000002221 2 9 0.000000321 -0.000002317 -0.000000700 3 9 -0.000000184 0.000001412 -0.000000218 4 8 -0.000000211 0.000001482 0.000000564 5 7 -0.000000025 -0.000000967 0.000003015 6 7 0.000000096 -0.000000313 -0.000001256 7 7 -0.000000124 0.000000358 0.000003674 8 7 0.000000065 -0.000001108 0.000005209 9 7 -0.000000382 0.000002409 0.000000022 10 6 0.000000045 -0.000000034 0.000000193 11 6 0.000000083 -0.000000287 -0.000001669 12 6 0.000000136 -0.000001359 0.000001229 13 6 -0.000000066 0.000000463 -0.000000136 14 6 -0.000000031 0.000001066 -0.000002867 15 6 0.000000227 -0.000001049 -0.000001614 16 6 0.000000057 -0.000000812 -0.000000382 17 6 -0.000000247 0.000001999 0.000000347 18 6 0.000000144 -0.000001146 -0.000001543 19 6 0.000000006 -0.000000468 -0.000000577 20 6 -0.000000382 0.000002310 0.000000320 21 6 0.000000045 -0.000001928 0.000003847 22 6 0.000000465 -0.000002837 -0.000001791 23 6 0.000000002 0.000001130 -0.000000137 24 6 0.000000080 -0.000000456 -0.000001204 25 6 -0.000000324 0.000000227 0.000005193 26 6 0.000000251 -0.000001340 -0.000001299 27 6 -0.000000133 0.000001241 -0.000000778 28 6 0.000000049 -0.000000651 -0.000000957 29 6 -0.000000260 0.000001944 -0.000000372 30 6 -0.000000101 0.000001062 -0.000000605 31 6 -0.000000058 0.000001859 -0.000000344 32 1 0.000000274 -0.000001387 -0.000002125 33 1 0.000000102 -0.000001466 0.000001442 34 1 0.000000244 -0.000002511 0.000000905 35 1 -0.000000161 0.000002076 -0.000002436 36 1 -0.000000082 0.000001572 -0.000002914 37 1 0.000000068 0.000000722 -0.000004116 38 1 -0.000000223 0.000001605 0.000001777 39 1 -0.000000365 0.000002937 0.000000666 40 1 0.000000231 -0.000001454 -0.000000809 41 1 -0.000000443 0.000003574 0.000000534 42 1 0.000000210 -0.000003018 0.000003468 43 1 0.000000551 -0.000003806 -0.000001999 44 1 -0.000000371 0.000001184 0.000006077 45 1 0.000000408 -0.000002657 -0.000001567 46 1 -0.000000188 0.000001942 -0.000000634 47 1 0.000000215 -0.000001343 -0.000001062 48 1 -0.000000394 0.000003285 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000030 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 84 DE= 4.09D-12 DEPred=-2.12D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00056 0.00210 0.00306 0.00330 0.00505 Eigenvalues --- 0.00538 0.00981 0.01134 0.01386 0.01497 Eigenvalues --- 0.01791 0.01831 0.01954 0.02041 0.02065 Eigenvalues --- 0.02128 0.02142 0.02154 0.02165 0.02174 Eigenvalues --- 0.02188 0.02190 0.02202 0.02226 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02443 Eigenvalues --- 0.02504 0.02619 0.02877 0.02979 0.03859 Eigenvalues --- 0.04807 0.04919 0.05205 0.05579 0.05600 Eigenvalues --- 0.05686 0.05849 0.06043 0.06300 0.06682 Eigenvalues --- 0.07162 0.08022 0.08858 0.09352 0.12367 Eigenvalues --- 0.13491 0.14687 0.15266 0.15942 0.15986 Eigenvalues --- 0.16003 0.16005 0.16014 0.16018 0.16037 Eigenvalues --- 0.16062 0.16111 0.16460 0.16800 0.17385 Eigenvalues --- 0.17946 0.18617 0.19871 0.20940 0.22129 Eigenvalues --- 0.22597 0.22744 0.23055 0.23669 0.24057 Eigenvalues --- 0.24202 0.24233 0.24709 0.24948 0.25052 Eigenvalues --- 0.25084 0.25741 0.25857 0.26503 0.27124 Eigenvalues --- 0.27795 0.28533 0.29424 0.30494 0.31652 Eigenvalues --- 0.32300 0.33375 0.33936 0.34445 0.34505 Eigenvalues --- 0.34537 0.34590 0.34805 0.34875 0.35214 Eigenvalues --- 0.35397 0.35453 0.35462 0.35502 0.35515 Eigenvalues --- 0.35543 0.35622 0.35918 0.36117 0.36367 Eigenvalues --- 0.38322 0.41140 0.41309 0.42277 0.42681 Eigenvalues --- 0.42991 0.43943 0.44260 0.45489 0.46320 Eigenvalues --- 0.46462 0.46924 0.47169 0.47602 0.47835 Eigenvalues --- 0.47936 0.48673 0.49675 0.50770 0.51979 Eigenvalues --- 0.53072 0.54891 0.56173 0.56950 0.61061 Eigenvalues --- 0.64430 0.67291 1.27271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.20456527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66174 0.33826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 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-0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 -0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D103 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00000 -0.00000 0.00000 -3.13962 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 0.00000 -0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 -0.00000 0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 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 0.000023 0.000004 NO Predicted change in Energy=-4.712382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714530 2.562691 2 9 0 -3.569183 -1.142762 1.731909 3 9 0 -7.010350 -1.112170 -1.438189 4 8 0 -0.873561 0.290266 -1.258489 5 7 0 -2.130706 2.040708 0.730745 6 7 0 1.550275 -1.017726 0.229856 7 7 0 -1.823371 2.743137 -0.382149 8 7 0 -3.484768 3.761560 0.751157 9 7 0 8.660957 0.929689 -1.670667 10 6 0 -1.561302 -0.209818 -0.138806 11 6 0 -0.886716 -1.562269 0.256166 12 6 0 -1.438139 0.801588 1.025624 13 6 0 -3.038212 -0.457604 -0.476237 14 6 0 -0.805313 -2.513700 -0.940745 15 6 0 0.478422 -1.383343 0.866201 16 6 0 -3.968979 -0.907489 0.461858 17 6 0 -3.519368 -0.242481 -1.770089 18 6 0 2.652166 -0.968564 1.055224 19 6 0 -5.304171 -1.134877 0.170782 20 6 0 -4.851009 -0.456602 -2.113586 21 6 0 -3.122132 2.659647 1.390305 22 6 0 2.404215 -1.316053 2.361008 23 6 0 -5.722422 -0.899776 -1.130720 24 6 0 3.948874 -0.565544 0.491436 25 6 0 -2.665690 3.762724 -0.326430 26 6 0 5.113803 -0.522461 1.273542 27 6 0 4.033866 -0.212320 -0.863934 28 6 0 6.325756 -0.139190 0.723656 29 6 0 5.240873 0.172579 -1.425716 30 6 0 6.396815 0.211585 -0.633206 31 6 0 7.644688 0.607356 -1.205042 32 1 0 -1.527032 -2.012011 1.020945 33 1 0 -0.380147 1.026608 1.182492 34 1 0 -1.859317 0.401276 1.947614 35 1 0 -0.152187 -2.100517 -1.710758 36 1 0 -1.796843 -2.677962 -1.370255 37 1 0 -0.403925 -3.479716 -0.623571 38 1 0 -1.072262 1.245528 -1.315182 39 1 0 -2.815630 0.095720 -2.522177 40 1 0 -5.989073 -1.482679 0.934842 41 1 0 -5.210887 -0.286112 -3.121958 42 1 0 -3.535520 2.282944 2.315551 43 1 0 3.087326 -1.361070 3.197081 44 1 0 -2.679997 4.529053 -1.089423 45 1 0 5.080888 -0.791465 2.324016 46 1 0 3.135430 -0.244029 -1.469693 47 1 0 7.219366 -0.110086 1.337862 48 1 0 5.294586 0.443777 -2.474765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753070 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075920 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336726 8.722132 3.130654 4.811915 7 N 5.930670 4.755766 6.548539 2.772487 1.351442 8 N 7.156479 5.002137 6.401266 4.786121 2.189802 9 N 9.352683 12.862695 15.805477 9.564820 11.111307 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672595 2.969963 6.386108 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420112 2.919236 14 C 3.916173 4.081854 6.380770 2.822737 5.029233 15 C 1.749953 4.146135 7.839990 3.023761 4.306974 16 C 5.229508 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260466 9.980078 4.400985 5.660112 19 C 6.536697 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661205 21 C 5.959274 3.843808 6.111074 4.205490 1.342025 22 C 1.711993 6.008934 10.154285 5.140509 5.872913 23 C 7.497786 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641541 11.141223 5.201013 6.618996 25 C 7.072802 5.396003 6.623946 4.017266 2.090255 26 C 4.702403 8.717174 12.437697 6.551353 7.703724 27 C 4.977178 8.087675 11.095684 4.948849 6.754338 28 C 6.077503 9.996677 13.545183 7.479538 8.732912 29 C 6.294682 9.450810 12.318409 6.117852 7.904455 30 C 6.767070 10.331948 13.496385 7.297639 8.827495 31 C 8.191641 11.723460 14.757414 8.524316 10.067775 32 H 2.767164 2.330546 6.076498 3.305045 4.107696 33 H 3.270996 3.895893 7.443247 2.596930 2.072904 34 H 3.416333 2.313919 6.347229 3.356060 2.059650 35 H 4.384975 4.944201 6.934373 2.537868 5.198579 36 H 4.784384 3.888631 5.443985 3.110518 5.176052 37 H 3.821408 4.585684 7.064965 3.851810 5.940625 38 H 5.208258 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938228 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453891 42 H 5.866808 3.475232 6.139366 4.881655 2.131617 43 H 2.446111 6.819348 11.113539 6.186084 6.699460 44 H 8.005963 6.396879 7.120183 4.610760 3.131548 45 H 4.433125 8.677427 12.667087 7.032777 7.909918 46 H 4.909746 7.483970 10.182903 4.049949 6.147694 47 H 6.775522 10.845021 14.532565 8.508630 9.613446 48 H 7.118557 9.938793 12.446160 6.288794 8.243813 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613555 10.717743 12.704463 0.000000 10 C 3.235821 2.974532 4.501510 10.399023 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588003 2.428959 3.609080 10.453619 1.547259 13 C 4.676164 3.424826 4.416701 11.841529 1.535095 14 C 3.026060 5.383569 7.030000 10.099504 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702995 12.939791 2.577683 17 C 5.504731 3.703606 4.731830 12.237001 2.548759 18 C 1.377612 5.989424 7.754256 6.865815 4.444628 19 C 6.855701 5.240295 5.255679 14.236509 3.867899 20 C 6.839812 4.733160 5.278850 13.590115 3.844845 21 C 6.058143 2.198942 1.324472 12.296483 3.606688 22 C 2.315172 6.471045 7.940648 7.774611 4.816446 23 C 7.399810 5.388299 5.502418 14.509310 4.332995 24 C 2.454827 6.710390 8.605250 5.395752 5.557499 25 C 6.398165 1.323693 1.353545 11.752702 4.127465 26 C 3.746104 7.844095 9.620870 4.833157 6.830044 27 C 2.830774 6.578303 8.656217 4.833733 5.641961 28 C 4.880664 8.714292 10.557603 3.511189 7.934388 29 C 4.216427 7.589489 9.682787 3.511438 6.933394 30 C 5.073957 8.604839 10.590773 2.591975 7.984588 31 C 6.468516 9.740783 11.732030 1.163403 9.303488 32 H 3.329300 4.966681 6.102428 10.940452 2.143384 33 H 2.968728 2.734496 4.159890 9.481112 2.160950 34 H 4.073031 3.303544 3.919835 11.137655 2.194401 35 H 2.799428 5.293302 7.178515 9.319617 2.833970 36 H 4.064473 5.510478 6.986910 11.066661 2.768335 37 H 3.257088 6.387253 7.988588 10.134661 3.502392 38 H 3.793041 1.917693 4.052204 9.744829 1.934180 39 H 5.279638 3.545859 4.959924 11.538312 2.710563 40 H 7.586498 6.078245 5.814407 15.074203 4.730544 41 H 7.581769 5.306427 5.862094 14.000446 4.714285 42 H 6.411697 3.228129 2.153186 12.902531 4.016873 43 H 3.359291 7.332826 8.684256 7.746477 5.836375 44 H 7.099469 2.103222 2.150451 11.912620 4.961054 45 H 4.111196 8.214958 9.827227 5.633539 7.107918 46 H 2.449447 5.890299 8.050089 5.652385 4.881775 47 H 5.847229 9.636930 11.397910 3.494361 8.904529 48 H 4.844671 7.767330 9.924279 3.495017 7.272351 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491025 17 C 3.574690 3.638352 1.397083 3.634879 4.922795 18 C 3.676230 4.457007 5.914969 4.280829 2.221021 19 C 4.438904 4.407590 2.451919 4.834912 5.829556 20 C 4.749090 4.804724 2.442775 4.687736 6.175825 21 C 4.909983 2.534010 3.634319 6.129027 5.439158 22 C 3.914231 4.585994 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942848 5.583397 7.054602 5.333737 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174340 6.688984 8.337942 6.626011 4.732209 27 C 5.223898 5.877183 7.086942 5.359095 4.123814 28 C 7.366373 7.826514 9.445900 7.698095 5.979929 29 C 6.586787 7.142403 8.357145 6.633826 5.509511 30 C 7.548998 8.030339 9.460031 7.706647 6.310261 31 C 8.923411 9.354750 10.760560 9.011846 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542929 1.090969 2.748222 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718958 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766807 3.870740 2.131098 3.653954 4.951718 40 H 5.147911 5.092850 3.427756 5.608226 6.468622 41 H 5.633716 5.711318 3.427793 5.397122 7.034029 42 H 5.103224 2.873558 3.943603 6.408221 5.626190 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362581 6.835302 8.594921 6.947814 4.863974 46 H 4.570996 5.313893 6.256710 4.578279 3.716736 47 H 8.305869 8.710972 10.422554 8.681295 6.876334 48 H 7.049163 7.596732 8.616386 6.950442 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826231 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160950 2.425645 0.000000 21 C 3.782012 4.309087 6.827790 4.543891 4.997728 22 C 6.662680 7.301189 1.373790 8.015556 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809834 1.470284 9.276088 9.178015 25 C 4.912316 4.342186 7.250769 5.585275 5.076638 26 C 9.127103 9.158260 2.511240 10.494061 10.524944 27 C 8.141653 7.607455 2.482774 9.440375 8.975651 28 C 10.326684 10.156570 3.780616 11.685558 11.535631 29 C 9.463132 8.776827 3.762802 10.745054 10.134847 30 C 10.483377 9.991465 4.273868 11.805610 11.364487 31 C 11.830071 11.210605 5.702421 13.137778 12.573779 32 H 2.737819 3.858822 4.307627 3.969750 4.826324 33 H 4.140019 4.492553 3.632056 5.471891 5.749144 34 H 2.893269 4.122075 4.798573 4.169402 5.116593 35 H 4.550988 3.846262 4.098338 5.569165 4.994363 36 H 3.348043 3.009738 5.347773 4.130043 3.849014 37 H 4.528148 4.636828 4.296967 5.490143 5.579957 38 H 4.022974 2.899903 4.938866 5.077743 4.220619 39 H 3.352777 1.084096 6.620219 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929849 3.401653 1.084155 42 H 3.715229 4.803175 7.102689 4.405640 5.371488 43 H 7.581466 8.341009 2.220580 8.923389 9.593665 44 H 5.798615 4.892381 7.953318 6.368243 5.533441 45 H 9.240195 9.540833 2.745886 10.611494 10.883338 46 H 7.392138 6.661575 2.670899 8.643589 8.015173 47 H 11.250880 11.180219 4.655769 12.619479 12.558922 48 H 9.811387 8.868670 4.630109 11.037423 10.191871 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078047 8.854811 0.000000 24 C 7.823615 2.538609 9.812088 0.000000 25 C 2.091004 7.662913 5.632885 7.947029 0.000000 26 C 8.830066 3.025597 11.106151 1.403782 9.024590 27 C 8.033561 3.778126 9.784116 1.403217 7.808581 28 C 9.876259 4.409582 12.213754 2.425957 9.857673 29 C 9.168169 4.960034 11.019564 2.426841 8.752788 30 C 10.034838 5.219181 12.180253 2.803777 9.738260 31 C 11.263754 6.624105 13.452011 4.232348 10.818143 32 H 4.950268 4.211274 4.844380 5.688427 6.038172 33 H 3.198200 3.824871 6.132031 4.664004 3.871289 34 H 2.646797 4.614957 5.108077 6.065500 4.137734 35 H 6.410642 4.871330 5.727630 4.901480 6.527761 36 H 6.153629 5.781523 4.316189 6.398553 6.582317 37 H 7.009716 4.634090 5.932933 5.355604 7.593208 38 H 3.677140 5.671152 5.124484 5.635216 3.138936 39 H 4.687769 7.285972 3.372922 7.434895 4.276763 40 H 5.058227 8.515222 2.162735 9.990023 6.336398 41 H 5.779352 9.439994 2.145526 9.850682 5.539501 42 H 1.081145 6.945164 5.175812 8.213248 3.150622 43 H 7.614983 1.080595 9.826205 2.948837 8.471457 44 H 3.136752 8.480563 6.223363 8.508582 1.081491 45 H 8.948269 2.727845 11.342770 2.165836 9.368830 46 H 7.467798 4.044525 8.888557 2.147345 7.142417 47 H 10.706108 5.068221 13.198764 3.408811 10.746295 48 H 9.523129 5.902198 11.179716 3.409988 8.888012 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708887 5.020589 6.821932 6.255236 7.063161 34 H 7.066263 6.558271 8.293709 7.864118 8.652187 35 H 6.255154 4.669629 7.192838 5.859463 7.028254 36 H 7.706677 6.350820 8.763928 7.593293 8.719447 37 H 6.541384 5.516125 7.633003 6.771000 7.737949 38 H 6.935033 5.329305 7.797755 6.404616 7.571080 39 H 8.812805 7.054095 9.703378 8.131136 9.404828 40 H 11.149466 10.262004 12.389697 11.594128 12.599188 41 H 11.223881 9.516805 12.161598 10.598439 11.881934 42 H 9.152424 8.580855 10.278406 9.771171 10.565841 43 H 2.917169 4.325206 4.254204 5.325420 5.300666 44 H 9.583565 8.222373 10.304530 9.046111 10.061669 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382963 3.251868 0.000000 34 H 10.015380 2.606354 1.778875 0.000000 35 H 8.269195 3.059450 4.266354 4.749416 0.000000 36 H 9.998156 2.496823 4.716713 4.527015 1.776029 37 H 9.045575 2.473855 4.854831 4.877628 1.774130 38 H 8.740974 4.034335 2.601023 3.460933 3.492712 39 H 10.555324 4.319343 4.530199 4.581150 3.546236 40 H 13.958037 4.494154 6.149627 4.650793 6.438181 41 H 13.028379 5.806303 6.602088 6.116051 5.556438 42 H 11.840576 4.914943 3.580305 2.546705 6.846375 43 H 6.634978 5.143111 4.667220 5.397806 5.926897 44 H 11.045008 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844877 5.867825 7.052004 6.736327 46 H 4.596554 5.573830 4.583436 6.086206 3.783263 47 H 2.676188 8.956407 7.685624 9.113494 8.221660 48 H 2.676179 8.048935 6.776268 8.410563 6.060072 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171461 4.712194 2.412100 0.000000 40 H 4.931224 6.132755 6.056464 4.951067 0.000000 41 H 4.521626 6.288715 4.768498 2.498557 4.300578 42 H 6.420183 7.187042 4.508447 5.357780 4.701723 43 H 6.815414 5.592394 6.667611 8.347277 9.354867 44 H 7.266354 8.338939 3.662965 4.661075 7.154618 45 H 8.031793 6.782193 7.433328 9.307400 11.178176 46 H 5.501021 4.869560 4.466243 6.052955 9.516964 47 H 9.758069 8.562487 8.810643 10.753762 13.285680 48 H 7.826465 7.161964 6.521058 8.117819 11.943936 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610389 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654813 9.148473 2.249662 10.009536 0.000000 46 H 8.508393 8.075595 4.798841 7.533002 4.298456 47 H 13.207277 11.061195 4.700575 11.198692 2.451502 48 H 10.550666 10.212759 6.348173 9.066567 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011588318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000462 -0.000003091 -0.000002029 2 9 0.000000289 -0.000002323 -0.000000801 3 9 -0.000000174 0.000001416 -0.000000222 4 8 -0.000000226 0.000001517 0.000000657 5 7 0.000000012 -0.000001000 0.000002948 6 7 -0.000000006 -0.000000187 -0.000001396 7 7 -0.000000263 0.000000324 0.000003837 8 7 -0.000000178 -0.000001122 0.000005316 9 7 -0.000000236 0.000002440 -0.000000044 10 6 -0.000000068 0.000000124 0.000000045 11 6 0.000000141 -0.000000435 -0.000001658 12 6 0.000000108 -0.000001339 0.000001361 13 6 -0.000000067 0.000000389 0.000000061 14 6 -0.000000017 0.000001132 -0.000002844 15 6 0.000000212 -0.000001110 -0.000001734 16 6 0.000000174 -0.000000733 -0.000000490 17 6 -0.000000195 0.000001979 0.000000411 18 6 0.000000221 -0.000001206 -0.000001505 19 6 0.000000128 -0.000000494 -0.000000432 20 6 -0.000000236 0.000002375 0.000000219 21 6 0.000000140 -0.000001970 0.000003846 22 6 0.000000400 -0.000002831 -0.000001865 23 6 -0.000000209 0.000001064 -0.000000128 24 6 0.000000116 -0.000000430 -0.000001152 25 6 -0.000000098 0.000000318 0.000005009 26 6 0.000000171 -0.000001368 -0.000001268 27 6 -0.000000118 0.000001210 -0.000000697 28 6 0.000000158 -0.000000583 -0.000001051 29 6 -0.000000187 0.000001984 -0.000000473 30 6 -0.000000091 0.000001046 -0.000000543 31 6 -0.000000305 0.000001782 -0.000000223 32 1 0.000000241 -0.000001336 -0.000002143 33 1 0.000000119 -0.000001512 0.000001427 34 1 0.000000299 -0.000002491 0.000000852 35 1 -0.000000162 0.000002058 -0.000002442 36 1 -0.000000073 0.000001576 -0.000002912 37 1 0.000000071 0.000000721 -0.000004099 38 1 -0.000000251 0.000001476 0.000001820 39 1 -0.000000393 0.000002950 0.000000639 40 1 0.000000187 -0.000001454 -0.000000836 41 1 -0.000000459 0.000003570 0.000000526 42 1 0.000000253 -0.000003039 0.000003410 43 1 0.000000559 -0.000003813 -0.000001992 44 1 -0.000000380 0.000001222 0.000006061 45 1 0.000000339 -0.000002650 -0.000001619 46 1 -0.000000216 0.000001923 -0.000000651 47 1 0.000000192 -0.000001332 -0.000001098 48 1 -0.000000387 0.000003249 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000028 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 85 DE= -1.64D-11 DEPred=-4.71D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00248 0.00305 0.00349 0.00483 Eigenvalues --- 0.00527 0.00987 0.01142 0.01385 0.01499 Eigenvalues --- 0.01792 0.01839 0.01960 0.02041 0.02066 Eigenvalues --- 0.02128 0.02142 0.02153 0.02166 0.02175 Eigenvalues --- 0.02187 0.02191 0.02202 0.02228 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02281 0.02445 Eigenvalues --- 0.02504 0.02619 0.02846 0.02980 0.03865 Eigenvalues --- 0.04803 0.04920 0.05270 0.05580 0.05599 Eigenvalues --- 0.05689 0.05849 0.06049 0.06300 0.06684 Eigenvalues --- 0.07154 0.08039 0.08858 0.09333 0.12333 Eigenvalues --- 0.13407 0.14577 0.15306 0.15950 0.15986 Eigenvalues --- 0.16003 0.16005 0.16013 0.16019 0.16043 Eigenvalues --- 0.16064 0.16111 0.16454 0.16881 0.17403 Eigenvalues --- 0.17966 0.18670 0.19980 0.20892 0.22122 Eigenvalues --- 0.22590 0.22724 0.23084 0.23647 0.24039 Eigenvalues --- 0.24203 0.24271 0.24709 0.24952 0.25056 Eigenvalues --- 0.25084 0.25753 0.25864 0.26525 0.27149 Eigenvalues --- 0.27836 0.28557 0.29423 0.30506 0.31668 Eigenvalues --- 0.32422 0.33512 0.33750 0.34445 0.34497 Eigenvalues --- 0.34535 0.34613 0.34804 0.34877 0.35190 Eigenvalues --- 0.35399 0.35449 0.35461 0.35503 0.35518 Eigenvalues --- 0.35549 0.35625 0.35917 0.36115 0.36356 Eigenvalues --- 0.38345 0.41148 0.41305 0.42273 0.42608 Eigenvalues --- 0.43008 0.43780 0.44306 0.45390 0.46282 Eigenvalues --- 0.46462 0.46967 0.47182 0.47603 0.47833 Eigenvalues --- 0.47944 0.48661 0.49933 0.50858 0.51998 Eigenvalues --- 0.53015 0.54829 0.56120 0.57027 0.61137 Eigenvalues --- 0.64440 0.66941 1.27406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.04929908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68080 0.31920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 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2.11088 A73 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 0.00000 -0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 0.00000 -0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 -0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D5 -2.80458 0.00000 -0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.204830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714505 2.562698 2 9 0 -3.569189 -1.142770 1.731904 3 9 0 -7.010341 -1.112181 -1.438210 4 8 0 -0.873559 0.290279 -1.258477 5 7 0 -2.130720 2.040709 0.730757 6 7 0 1.550277 -1.017721 0.229857 7 7 0 -1.823382 2.743144 -0.382132 8 7 0 -3.484793 3.761552 0.751167 9 7 0 8.660968 0.929651 -1.670682 10 6 0 -1.561303 -0.209812 -0.138799 11 6 0 -0.886713 -1.562262 0.256171 12 6 0 -1.438149 0.801591 1.025635 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513691 -0.940742 15 6 0 0.478424 -1.383332 0.866204 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519362 -0.242476 -1.770090 18 6 0 2.652169 -0.968554 1.055224 19 6 0 -5.304169 -1.134887 0.170769 20 6 0 -4.851000 -0.456601 -2.113595 21 6 0 -3.122154 2.659639 1.390313 22 6 0 2.404218 -1.316032 2.361011 23 6 0 -5.722416 -0.899783 -1.130734 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665708 3.762726 -0.326415 26 6 0 5.113806 -0.522456 1.273539 27 6 0 4.033872 -0.212332 -0.863940 28 6 0 6.325761 -0.139194 0.723650 29 6 0 5.240880 0.172558 -1.425726 30 6 0 6.396823 0.211567 -0.633216 31 6 0 7.644697 0.607327 -1.205055 32 1 0 -1.527028 -2.012005 1.020949 33 1 0 -0.380158 1.026616 1.182507 34 1 0 -1.859328 0.401274 1.947622 35 1 0 -0.152184 -2.100505 -1.710755 36 1 0 -1.796838 -2.677955 -1.370251 37 1 0 -0.403916 -3.479705 -0.623569 38 1 0 -1.072264 1.245541 -1.315168 39 1 0 -2.815622 0.095731 -2.522175 40 1 0 -5.989074 -1.482695 0.934824 41 1 0 -5.210874 -0.286108 -3.121968 42 1 0 -3.535546 2.282929 2.315554 43 1 0 3.087329 -1.361043 3.197084 44 1 0 -2.680014 4.529059 -1.089404 45 1 0 5.080890 -0.791449 2.324016 46 1 0 3.135436 -0.244044 -1.469700 47 1 0 7.219371 -0.110087 1.337856 48 1 0 5.294595 0.443745 -2.474777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611005 4.273456 6.297563 0.000000 5 N 5.075909 3.634010 6.201278 2.932833 0.000000 6 N 2.562361 5.336733 8.722131 3.130653 4.811926 7 N 5.930657 4.755767 6.548541 2.772489 1.351441 8 N 7.156469 5.002134 6.401261 4.786120 2.189802 9 N 9.352683 12.862708 15.805476 9.564827 11.111340 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672585 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916178 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400981 5.660121 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661204 21 C 5.959265 3.843805 6.111069 4.205489 1.342025 22 C 1.711993 6.008942 10.154288 5.140501 5.872912 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641550 11.141222 5.201011 6.619013 25 C 7.072790 5.396003 6.623945 4.017266 2.090255 26 C 4.702402 8.717184 12.437697 6.551350 7.703738 27 C 4.977178 8.087685 11.095682 4.948854 6.754365 28 C 6.077503 9.996688 13.545183 7.479538 8.732932 29 C 6.294682 9.450821 12.318406 6.117859 7.904486 30 C 6.767069 10.331960 13.496384 7.297643 8.827523 31 C 8.191640 11.723472 14.757413 8.524322 10.067807 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270983 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944196 6.934363 2.537870 5.198580 36 H 4.784388 3.888623 5.443977 3.110523 5.176051 37 H 3.821416 4.585680 7.064960 3.851812 5.940625 38 H 5.208247 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866801 3.475226 6.139359 4.881653 2.131617 43 H 2.446111 6.819357 11.113543 6.186075 6.699457 44 H 8.005951 6.396879 7.120182 4.610761 3.131548 45 H 4.433123 8.677435 12.667087 7.032770 7.909925 46 H 4.909747 7.483981 10.182900 4.049958 6.147724 47 H 6.775521 10.845032 14.532565 8.508628 9.613464 48 H 7.118558 9.938806 12.446157 6.288804 8.243849 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961692 2.254286 0.000000 9 N 7.613556 10.717776 12.704508 0.000000 10 C 3.235825 2.974533 4.501509 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588015 2.428959 3.609080 10.453645 1.547259 13 C 4.676165 3.424827 4.416697 11.841534 1.535095 14 C 3.026055 5.383571 7.029998 10.099495 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702991 12.939799 2.577683 17 C 5.504728 3.703607 4.731825 12.237001 2.548759 18 C 1.377612 5.989429 7.754267 6.865815 4.444630 19 C 6.855703 5.240297 5.255674 14.236514 3.867899 20 C 6.839808 4.733161 5.278844 13.590113 3.844845 21 C 6.058156 2.198942 1.324473 12.296525 3.606686 22 C 2.315172 6.471039 7.940649 7.774610 4.816444 23 C 7.399809 5.388301 5.502413 14.509311 4.332995 24 C 2.454827 6.710403 8.605270 5.395751 5.557503 25 C 6.398175 1.323693 1.353545 11.752742 4.127464 26 C 3.746104 7.844104 9.620889 4.833157 6.830047 27 C 2.830775 6.578328 8.656249 4.833733 5.641970 28 C 4.880665 8.714308 10.557630 3.511189 7.934393 29 C 4.216428 7.589519 9.682826 3.511438 6.933404 30 C 5.073957 8.604864 10.590809 2.591975 7.984596 31 C 6.468517 9.740813 11.732071 1.163403 9.303498 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968743 2.734495 4.159891 9.481142 2.160950 34 H 4.073043 3.303544 3.919835 11.137681 2.194402 35 H 2.799423 5.293305 7.178513 9.319608 2.833969 36 H 4.064468 5.510482 6.986906 11.066652 2.768336 37 H 3.257080 6.387255 7.988586 10.134643 3.502392 38 H 3.793043 1.917694 4.052203 9.744843 1.934180 39 H 5.279633 3.545859 4.959919 11.538309 2.710562 40 H 7.586501 6.078246 5.814402 15.074210 4.730544 41 H 7.581765 5.306428 5.862088 14.000440 4.714285 42 H 6.411710 3.228129 2.153186 12.902574 4.016870 43 H 3.359291 7.332818 8.684255 7.746475 5.836372 44 H 7.099477 2.103222 2.150451 11.912661 4.961054 45 H 4.111195 8.214959 9.827238 5.633539 7.107918 46 H 2.449448 5.890329 8.050123 5.652385 4.881785 47 H 5.847229 9.636943 11.397935 3.494361 8.904533 48 H 4.844672 7.767368 9.924325 3.495017 7.272364 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457016 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583412 7.054604 5.333732 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688996 8.337943 6.626007 4.732208 27 C 5.223898 5.877205 7.086947 5.359087 4.123815 28 C 7.366373 7.826530 9.445902 7.698089 5.979929 29 C 6.586788 7.142428 8.357150 6.633817 5.509512 30 C 7.548998 8.030360 9.460035 7.706639 6.310262 31 C 8.923411 9.354774 10.760565 9.011837 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653953 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397118 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626193 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835308 8.594921 6.947811 4.863973 46 H 4.570997 5.313918 6.256715 4.578270 3.716737 47 H 8.305869 8.710987 10.422556 8.681289 6.876334 48 H 7.049164 7.596761 8.616393 6.950432 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782008 4.309082 6.827802 4.543886 4.997722 22 C 6.662684 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276092 9.178012 25 C 4.912315 4.342185 7.250776 5.585274 5.076637 26 C 9.127108 9.158256 2.511239 10.494065 10.524941 27 C 8.141659 7.607454 2.482774 9.440378 8.975648 28 C 10.326690 10.156567 3.780616 11.685563 11.535628 29 C 9.463138 8.776826 3.762802 10.745058 10.134844 30 C 10.483384 9.991464 4.273868 11.805615 11.364484 31 C 11.830079 11.210604 5.702421 13.137783 12.573776 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471892 5.749143 34 H 2.893271 4.122076 4.798584 4.169404 5.116594 35 H 4.550981 3.846255 4.098334 5.569157 4.994355 36 H 3.348035 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636827 4.296962 5.490139 5.579955 38 H 4.022974 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715222 4.803168 7.102703 4.405633 5.371481 43 H 7.581471 8.341006 2.220580 8.923395 9.593665 44 H 5.798615 4.892380 7.953323 6.368243 5.533440 45 H 9.240199 9.540829 2.745885 10.611498 10.883334 46 H 7.392143 6.661574 2.670899 8.643592 8.015170 47 H 11.250886 11.180217 4.655769 12.619484 12.558919 48 H 9.811394 8.868670 4.630109 11.037427 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823636 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632884 7.947045 0.000000 26 C 8.830085 3.025595 11.106152 1.403782 9.024604 27 C 8.033591 3.778126 9.784115 1.403217 7.808610 28 C 9.876286 4.409581 12.213755 2.425957 9.857694 29 C 9.168205 4.960033 11.019564 2.426841 8.752824 30 C 10.034871 5.219180 12.180253 2.803777 9.738291 31 C 11.263792 6.624105 13.452011 4.232348 10.818179 32 H 4.950264 4.211275 4.844384 5.688427 6.038170 33 H 3.198201 3.824869 6.132031 4.664022 3.871289 34 H 2.646796 4.614960 5.108079 6.065516 4.137734 35 H 6.410640 4.871330 5.727621 4.901474 6.527762 36 H 6.153624 5.781524 4.316182 6.398548 6.582318 37 H 7.009713 4.634092 5.932929 5.355595 7.593208 38 H 3.677139 5.671143 5.124484 5.635219 3.138936 39 H 4.687765 7.285966 3.372922 7.434889 4.276761 40 H 5.058223 8.515229 2.162735 9.990028 6.336397 41 H 5.779347 9.439991 2.145526 9.850676 5.539499 42 H 1.081145 6.945170 5.175805 8.213271 3.150622 43 H 7.614984 1.080595 9.826208 2.948836 8.471451 44 H 3.136753 8.480558 6.223362 8.508596 1.081491 45 H 8.948281 2.727843 11.342770 2.165836 9.368835 46 H 7.467830 4.044525 8.888556 2.147345 7.142449 47 H 10.706133 5.068220 13.198765 3.408811 10.746314 48 H 9.523171 5.902198 11.179715 3.409988 8.888055 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708901 5.020617 6.821951 6.255267 7.063188 34 H 7.066277 6.558293 8.293727 7.864143 8.652210 35 H 6.255150 4.669620 7.192832 5.859453 7.028246 36 H 7.706673 6.350813 8.763923 7.593285 8.719440 37 H 6.541376 5.516110 7.632992 6.770983 7.737934 38 H 6.935032 5.329317 7.797759 6.404631 7.571090 39 H 8.812799 7.054091 9.703373 8.131133 9.404824 40 H 11.149472 10.262008 12.389704 11.594133 12.599195 41 H 11.223875 9.516799 12.161592 10.598433 11.881927 42 H 9.152447 8.580886 10.278435 9.771208 10.565876 43 H 2.917167 4.325205 4.254202 5.325419 5.300664 44 H 9.583576 8.222401 10.304549 9.046147 10.061700 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382992 3.251866 0.000000 34 H 10.015405 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266359 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527013 1.776029 37 H 9.045559 2.473855 4.854832 4.877627 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492715 39 H 10.555321 4.319346 4.530198 4.581150 3.546231 40 H 13.958044 4.494156 6.149628 4.650796 6.438172 41 H 13.028373 5.806307 6.602088 6.116052 5.556429 42 H 11.840616 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667216 5.397808 5.926899 44 H 11.045045 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867832 7.052013 6.736324 46 H 4.596554 5.573831 4.583468 6.086230 3.783252 47 H 2.676188 8.956407 7.685641 9.113511 8.221655 48 H 2.676179 8.048935 6.776303 8.410591 6.060060 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357774 4.701716 43 H 6.815416 5.592397 6.667601 8.347271 9.354876 44 H 7.266356 8.338940 3.662966 4.661074 7.154618 45 H 8.031790 6.782188 7.433322 9.307392 11.178183 46 H 5.501012 4.869543 4.466260 6.052953 9.516967 47 H 9.758064 8.562477 8.810645 10.753756 13.285688 48 H 7.826456 7.161945 6.521078 8.117818 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807100 4.167826 9.291368 0.000000 45 H 11.654807 9.148489 2.249660 10.009539 0.000000 46 H 8.508387 8.075627 4.798841 7.533033 4.298456 47 H 13.207271 11.061224 4.700573 11.198709 2.451503 48 H 10.550660 10.212799 6.348172 9.066611 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008961405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1724. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000534 -0.000003176 -0.000002139 2 9 0.000000288 -0.000002301 -0.000000812 3 9 -0.000000295 0.000001404 -0.000000253 4 8 -0.000000191 0.000001528 0.000000582 5 7 -0.000000254 -0.000000851 0.000003116 6 7 0.000000085 -0.000000244 -0.000001417 7 7 -0.000000098 0.000000234 0.000003770 8 7 -0.000000115 -0.000001175 0.000005496 9 7 -0.000000339 0.000002424 0.000000006 10 6 -0.000000145 0.000000016 0.000000139 11 6 0.000000013 -0.000000320 -0.000001718 12 6 0.000000108 -0.000001364 0.000001300 13 6 -0.000000229 0.000000369 -0.000000035 14 6 -0.000000039 0.000001089 -0.000002864 15 6 0.000000166 -0.000001046 -0.000001614 16 6 0.000000287 -0.000000709 -0.000000567 17 6 -0.000000050 0.000001970 0.000000595 18 6 0.000000189 -0.000001224 -0.000001328 19 6 0.000000131 -0.000000487 -0.000000397 20 6 -0.000000251 0.000002384 0.000000146 21 6 0.000000267 -0.000002031 0.000003764 22 6 0.000000397 -0.000002818 -0.000001830 23 6 -0.000000133 0.000001079 -0.000000046 24 6 0.000000166 -0.000000458 -0.000001112 25 6 -0.000000199 0.000000303 0.000004958 26 6 0.000000261 -0.000001341 -0.000001301 27 6 -0.000000151 0.000001230 -0.000000786 28 6 0.000000023 -0.000000669 -0.000000886 29 6 -0.000000257 0.000001982 -0.000000493 30 6 -0.000000136 0.000001047 -0.000000524 31 6 -0.000000048 0.000001864 -0.000000356 32 1 0.000000283 -0.000001363 -0.000002134 33 1 0.000000115 -0.000001487 0.000001437 34 1 0.000000296 -0.000002473 0.000000840 35 1 -0.000000161 0.000002063 -0.000002434 36 1 -0.000000051 0.000001574 -0.000002902 37 1 0.000000075 0.000000710 -0.000004107 38 1 -0.000000222 0.000001527 0.000001776 39 1 -0.000000412 0.000002929 0.000000630 40 1 0.000000190 -0.000001450 -0.000000822 41 1 -0.000000480 0.000003571 0.000000491 42 1 0.000000265 -0.000002965 0.000003365 43 1 0.000000500 -0.000003809 -0.000002058 44 1 -0.000000386 0.000001228 0.000006045 45 1 0.000000396 -0.000002646 -0.000001632 46 1 -0.000000219 0.000001932 -0.000000657 47 1 0.000000211 -0.000001333 -0.000001089 48 1 -0.000000387 0.000003285 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000047 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 86 DE= 8.64D-12 DEPred=-3.20D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00182 0.00312 0.00338 0.00508 Eigenvalues --- 0.00531 0.00983 0.01140 0.01388 0.01498 Eigenvalues --- 0.01791 0.01839 0.01958 0.02042 0.02066 Eigenvalues --- 0.02128 0.02143 0.02152 0.02165 0.02174 Eigenvalues --- 0.02188 0.02192 0.02202 0.02227 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02284 0.02445 Eigenvalues --- 0.02504 0.02608 0.02881 0.02978 0.03867 Eigenvalues --- 0.04817 0.04921 0.05251 0.05577 0.05601 Eigenvalues --- 0.05689 0.05861 0.06054 0.06309 0.06689 Eigenvalues --- 0.07156 0.08057 0.08873 0.09346 0.12330 Eigenvalues --- 0.13449 0.14694 0.15255 0.15954 0.15986 Eigenvalues --- 0.16003 0.16004 0.16013 0.16019 0.16058 Eigenvalues --- 0.16066 0.16110 0.16468 0.16868 0.17383 Eigenvalues --- 0.17956 0.18637 0.19922 0.20920 0.22131 Eigenvalues --- 0.22594 0.22744 0.23067 0.23650 0.24087 Eigenvalues --- 0.24199 0.24234 0.24731 0.24950 0.25052 Eigenvalues --- 0.25092 0.25771 0.25859 0.26512 0.27129 Eigenvalues --- 0.27821 0.28587 0.29420 0.30424 0.31637 Eigenvalues --- 0.32350 0.33418 0.33939 0.34449 0.34500 Eigenvalues --- 0.34534 0.34607 0.34742 0.34881 0.35212 Eigenvalues --- 0.35400 0.35460 0.35468 0.35505 0.35516 Eigenvalues --- 0.35547 0.35626 0.35881 0.36115 0.36351 Eigenvalues --- 0.38327 0.41147 0.41335 0.42263 0.42660 Eigenvalues --- 0.42976 0.43685 0.44305 0.45451 0.46434 Eigenvalues --- 0.46640 0.46957 0.47281 0.47603 0.47923 Eigenvalues --- 0.48267 0.48699 0.49885 0.50748 0.52064 Eigenvalues --- 0.53064 0.54812 0.56177 0.57013 0.61142 Eigenvalues --- 0.64371 0.67156 1.27390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.76314651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34375 0.65625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.785678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714518 2.562694 2 9 0 -3.569186 -1.142764 1.731907 3 9 0 -7.010346 -1.112175 -1.438198 4 8 0 -0.873560 0.290272 -1.258484 5 7 0 -2.130712 2.040709 0.730750 6 7 0 1.550276 -1.017723 0.229856 7 7 0 -1.823377 2.743140 -0.382142 8 7 0 -3.484780 3.761556 0.751162 9 7 0 8.660963 0.929671 -1.670672 10 6 0 -1.561303 -0.209815 -0.138803 11 6 0 -0.886715 -1.562266 0.256168 12 6 0 -1.438143 0.801589 1.025629 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805311 -2.513696 -0.940743 15 6 0 0.478423 -1.383338 0.866202 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519365 -0.242480 -1.770089 18 6 0 2.652167 -0.968559 1.055224 19 6 0 -5.304170 -1.134881 0.170777 20 6 0 -4.851005 -0.456603 -2.113590 21 6 0 -3.122141 2.659643 1.390309 22 6 0 2.404216 -1.316044 2.361009 23 6 0 -5.722419 -0.899779 -1.130726 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665699 3.762724 -0.326424 26 6 0 5.113804 -0.522460 1.273540 27 6 0 4.033868 -0.212324 -0.863937 28 6 0 6.325759 -0.139194 0.723653 29 6 0 5.240876 0.172572 -1.425720 30 6 0 6.396819 0.211577 -0.633210 31 6 0 7.644693 0.607343 -1.205047 32 1 0 -1.527031 -2.012008 1.020947 33 1 0 -0.380151 1.026612 1.182497 34 1 0 -1.859321 0.401276 1.947617 35 1 0 -0.152185 -2.100512 -1.710756 36 1 0 -1.796841 -2.677959 -1.370253 37 1 0 -0.403921 -3.479711 -0.623569 38 1 0 -1.072263 1.245533 -1.315176 39 1 0 -2.815626 0.095724 -2.522176 40 1 0 -5.989074 -1.482685 0.934834 41 1 0 -5.210881 -0.286112 -3.121963 42 1 0 -3.535530 2.282937 2.315553 43 1 0 3.087328 -1.361058 3.197082 44 1 0 -2.680006 4.529055 -1.089415 45 1 0 5.080889 -0.791461 2.324015 46 1 0 3.135432 -0.244033 -1.469696 47 1 0 7.219369 -0.110090 1.337859 48 1 0 5.294590 0.443765 -2.474770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611010 4.273456 6.297563 0.000000 5 N 5.075915 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130653 4.811920 7 N 5.930665 4.755765 6.548539 2.772488 1.351441 8 N 7.156474 5.002133 6.401263 4.786121 2.189802 9 N 9.352683 12.862701 15.805477 9.564824 11.111322 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672590 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420111 2.919235 14 C 3.916175 4.081853 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839991 3.023759 4.306974 16 C 5.229510 1.352117 3.591937 3.738425 3.484739 17 C 6.259411 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136314 4.661205 21 C 5.959269 3.843805 6.111072 4.205490 1.342024 22 C 1.711993 6.008937 10.154286 5.140506 5.872913 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641545 11.141223 5.201012 6.619004 25 C 7.072797 5.396001 6.623945 4.017266 2.090255 26 C 4.702402 8.717178 12.437697 6.551352 7.703731 27 C 4.977178 8.087679 11.095683 4.948851 6.754349 28 C 6.077503 9.996682 13.545183 7.479539 8.732922 29 C 6.294682 9.450815 12.318408 6.117855 7.904468 30 C 6.767069 10.331953 13.496385 7.297642 8.827508 31 C 8.191640 11.723465 14.757414 8.524320 10.067790 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270991 3.895893 7.443248 2.596929 2.072904 34 H 3.416329 2.313921 6.347231 3.356059 2.059650 35 H 4.384977 4.944199 6.934369 2.537869 5.198580 36 H 4.784386 3.888628 5.443981 3.110520 5.176052 37 H 3.821411 4.585683 7.064963 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851442 40 H 6.938231 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453891 42 H 5.866803 3.475227 6.139364 4.881654 2.131617 43 H 2.446111 6.819352 11.113540 6.186080 6.699458 44 H 8.005958 6.396877 7.120181 4.610761 3.131548 45 H 4.433123 8.677430 12.667086 7.032774 7.909922 46 H 4.909746 7.483975 10.182902 4.049952 6.147705 47 H 6.775521 10.845026 14.532565 8.508630 9.613455 48 H 7.118558 9.938799 12.446160 6.288799 8.243828 6 7 8 9 10 6 N 0.000000 7 N 5.089221 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613556 10.717759 12.704484 0.000000 10 C 3.235822 2.974532 4.501510 10.399027 0.000000 11 C 2.497227 4.452111 5.944580 10.053885 1.562112 12 C 3.588008 2.428959 3.609080 10.453630 1.547259 13 C 4.676164 3.424825 4.416699 11.841532 1.535095 14 C 3.026057 5.383570 7.029999 10.099500 2.553918 15 C 1.299030 4.887174 6.495394 8.873540 2.558842 16 C 5.525229 4.317759 4.702992 12.939795 2.577683 17 C 5.504729 3.703606 4.731829 12.237002 2.548758 18 C 1.377612 5.989427 7.754261 6.865815 4.444629 19 C 6.855702 5.240295 5.255675 14.236511 3.867899 20 C 6.839810 4.733160 5.278848 13.590115 3.844844 21 C 6.058148 2.198941 1.324473 12.296502 3.606687 22 C 2.315172 6.471043 7.940649 7.774610 4.816445 23 C 7.399810 5.388299 5.502415 14.509311 4.332995 24 C 2.454827 6.710397 8.605259 5.395752 5.557501 25 C 6.398170 1.323693 1.353545 11.752722 4.127465 26 C 3.746104 7.844101 9.620879 4.833157 6.830045 27 C 2.830774 6.578314 8.656231 4.833733 5.641965 28 C 4.880665 8.714301 10.557616 3.511189 7.934391 29 C 4.216428 7.589503 9.682804 3.511438 6.933399 30 C 5.073957 8.604852 10.590790 2.591975 7.984592 31 C 6.468517 9.740798 11.732049 1.163403 9.303493 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481124 2.160950 34 H 4.073035 3.303543 3.919835 11.137665 2.194401 35 H 2.799425 5.293304 7.178514 9.319614 2.833970 36 H 4.064471 5.510479 6.986909 11.066657 2.768336 37 H 3.257085 6.387254 7.988587 10.134653 3.502392 38 H 3.793042 1.917694 4.052204 9.744836 1.934180 39 H 5.279635 3.545859 4.959923 11.538311 2.710562 40 H 7.586499 6.078244 5.814403 15.074207 4.730544 41 H 7.581767 5.306427 5.862093 14.000444 4.714285 42 H 6.411701 3.228129 2.153186 12.902549 4.016871 43 H 3.359291 7.332824 8.684255 7.746475 5.836373 44 H 7.099473 2.103222 2.150451 11.912641 4.961054 45 H 4.111195 8.214961 9.827233 5.633539 7.107918 46 H 2.449448 5.890311 8.050103 5.652385 4.881779 47 H 5.847229 9.636938 11.397923 3.494361 8.904531 48 H 4.844671 7.767346 9.924299 3.495017 7.272357 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585993 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583403 7.054603 5.333735 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688989 8.337942 6.626009 4.732208 27 C 5.223899 5.877192 7.086944 5.359092 4.123815 28 C 7.366373 7.826521 9.445901 7.698092 5.979929 29 C 6.586788 7.142413 8.357148 6.633823 5.509512 30 C 7.548998 8.030348 9.460033 7.706644 6.310262 31 C 8.923411 9.354761 10.760562 9.011842 7.720642 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828874 4.236818 3.133584 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943600 6.408218 5.626190 43 H 4.947976 5.465541 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835305 8.594920 6.947812 4.863973 46 H 4.570997 5.313902 6.256712 4.578277 3.716737 47 H 8.305869 8.710979 10.422555 8.681292 6.876334 48 H 7.049164 7.596744 8.616389 6.950439 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782010 4.309086 6.827794 4.543888 4.997726 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809833 1.470284 9.276089 9.178014 25 C 4.912314 4.342186 7.250772 5.585273 5.076638 26 C 9.127105 9.158258 2.511239 10.494062 10.524943 27 C 8.141656 7.607454 2.482774 9.440377 8.975650 28 C 10.326686 10.156569 3.780616 11.685560 11.535630 29 C 9.463135 8.776827 3.762802 10.745056 10.134846 30 C 10.483380 9.991465 4.273868 11.805613 11.364486 31 C 11.830075 11.210605 5.702421 13.137781 12.573778 32 H 2.737820 3.858823 4.307627 3.969751 4.826325 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893271 4.122076 4.798577 4.169404 5.116595 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348040 3.009737 5.347771 4.130039 3.849012 37 H 4.528147 4.636827 4.296965 5.490142 5.579955 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352776 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803173 7.102694 4.405637 5.371487 43 H 7.581468 8.341007 2.220580 8.923392 9.593665 44 H 5.798613 4.892381 7.953321 6.368241 5.533440 45 H 9.240196 9.540830 2.745885 10.611495 10.883336 46 H 7.392140 6.661574 2.670899 8.643590 8.015171 47 H 11.250883 11.180218 4.655769 12.619481 12.558921 48 H 9.811391 8.868670 4.630109 11.037425 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823624 2.538608 9.812088 0.000000 25 C 2.091004 7.662912 5.632884 7.947037 0.000000 26 C 8.830075 3.025596 11.106152 1.403782 9.024598 27 C 8.033573 3.778126 9.784116 1.403217 7.808594 28 C 9.876271 4.409581 12.213754 2.425957 9.857684 29 C 9.168184 4.960033 11.019564 2.426841 8.752804 30 C 10.034852 5.219180 12.180253 2.803777 9.738275 31 C 11.263770 6.624105 13.452012 4.232348 10.818160 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198200 3.824870 6.132031 4.664011 3.871289 34 H 2.646796 4.614957 5.108079 6.065505 4.137734 35 H 6.410641 4.871330 5.727626 4.901477 6.527762 36 H 6.153627 5.781523 4.316186 6.398550 6.582317 37 H 7.009714 4.634091 5.932932 5.355600 7.593208 38 H 3.677140 5.671149 5.124484 5.635218 3.138936 39 H 4.687769 7.285969 3.372922 7.434892 4.276763 40 H 5.058225 8.515225 2.162735 9.990025 6.336395 41 H 5.779351 9.439992 2.145526 9.850679 5.539500 42 H 1.081145 6.945165 5.175810 8.213257 3.150622 43 H 7.614983 1.080595 9.826206 2.948836 8.471455 44 H 3.136753 8.480562 6.223361 8.508590 1.081491 45 H 8.948275 2.727844 11.342770 2.165836 9.368834 46 H 7.467810 4.044525 8.888556 2.147345 7.142430 47 H 10.706120 5.068220 13.198765 3.408811 10.746306 48 H 9.523146 5.902198 11.179716 3.409988 8.888030 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708893 5.020600 6.821940 6.255248 7.063172 34 H 7.066268 6.558279 8.293716 7.864128 8.652196 35 H 6.255151 4.669626 7.192835 5.859459 7.028251 36 H 7.706675 6.350818 8.763926 7.593290 8.719444 37 H 6.541380 5.516119 7.632998 6.770993 7.737943 38 H 6.935033 5.329310 7.797758 6.404623 7.571085 39 H 8.812802 7.054093 9.703376 8.131135 9.404826 40 H 11.149469 10.262006 12.389700 11.594131 12.599191 41 H 11.223878 9.516802 12.161595 10.598437 11.881931 42 H 9.152433 8.580867 10.278418 9.771186 10.565855 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583572 8.222386 10.304541 9.046128 10.061685 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382975 3.251868 0.000000 34 H 10.015390 2.606353 1.778875 0.000000 35 H 8.269191 3.059450 4.266355 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045569 2.473855 4.854831 4.877627 1.774130 38 H 8.740980 4.034335 2.601022 3.460932 3.492713 39 H 10.555324 4.319344 4.530198 4.581150 3.546233 40 H 13.958041 4.494155 6.149628 4.650795 6.438178 41 H 13.028377 5.806304 6.602088 6.116053 5.556434 42 H 11.840592 4.914940 3.580305 2.546705 6.846373 43 H 6.634977 5.143112 4.667219 5.397806 5.926897 44 H 11.045027 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867829 7.052007 6.736324 46 H 4.596554 5.573831 4.583448 6.086215 3.783260 47 H 2.676188 8.956407 7.685631 9.113501 8.221657 48 H 2.676179 8.048936 6.776282 8.410574 6.060068 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187039 4.508446 5.357779 4.701720 43 H 6.815415 5.592395 6.667607 8.347274 9.354871 44 H 7.266355 8.338940 3.662967 4.661076 7.154616 45 H 8.031791 6.782189 7.433326 9.307396 11.178179 46 H 5.501018 4.869555 4.466250 6.052954 9.516966 47 H 9.758066 8.562482 8.810645 10.753760 13.285684 48 H 7.826462 7.161958 6.521067 8.117819 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485519 7.610390 0.000000 44 H 5.807100 4.167826 9.291374 0.000000 45 H 11.654809 9.148479 2.249660 10.009540 0.000000 46 H 8.508390 8.075607 4.798841 7.533015 4.298456 47 H 13.207275 11.061207 4.700574 11.198703 2.451503 48 H 10.550664 10.212775 6.348173 9.066587 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010937168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000398 -0.000003185 -0.000002113 2 9 0.000000329 -0.000002330 -0.000000703 3 9 -0.000000098 0.000001424 -0.000000202 4 8 -0.000000179 0.000001468 0.000000588 5 7 0.000000111 -0.000001060 0.000002824 6 7 0.000000061 -0.000000297 -0.000001273 7 7 -0.000000184 0.000000445 0.000003768 8 7 -0.000000024 -0.000001046 0.000005166 9 7 -0.000000298 0.000002428 -0.000000020 10 6 0.000000066 0.000000077 0.000000093 11 6 0.000000153 -0.000000389 -0.000001644 12 6 0.000000119 -0.000001359 0.000001295 13 6 0.000000031 0.000000446 0.000000007 14 6 -0.000000022 0.000001082 -0.000002850 15 6 0.000000233 -0.000000997 -0.000001691 16 6 0.000000026 -0.000000817 -0.000000335 17 6 -0.000000376 0.000002003 0.000000181 18 6 0.000000218 -0.000001177 -0.000001552 19 6 -0.000000007 -0.000000478 -0.000000587 20 6 -0.000000327 0.000002321 0.000000337 21 6 -0.000000000 -0.000001826 0.000003870 22 6 0.000000408 -0.000002787 -0.000001853 23 6 -0.000000075 0.000001116 -0.000000170 24 6 0.000000057 -0.000000453 -0.000001199 25 6 -0.000000257 0.000000159 0.000005194 26 6 0.000000229 -0.000001340 -0.000001281 27 6 -0.000000104 0.000001232 -0.000000751 28 6 0.000000124 -0.000000617 -0.000001028 29 6 -0.000000206 0.000001958 -0.000000392 30 6 -0.000000090 0.000001059 -0.000000610 31 6 -0.000000260 0.000001801 -0.000000240 32 1 0.000000226 -0.000001356 -0.000002128 33 1 0.000000123 -0.000001499 0.000001429 34 1 0.000000241 -0.000002522 0.000000920 35 1 -0.000000154 0.000002076 -0.000002447 36 1 -0.000000094 0.000001571 -0.000002917 37 1 0.000000065 0.000000730 -0.000004107 38 1 -0.000000270 0.000001568 0.000001809 39 1 -0.000000368 0.000002950 0.000000659 40 1 0.000000227 -0.000001454 -0.000000812 41 1 -0.000000432 0.000003568 0.000000560 42 1 0.000000200 -0.000003058 0.000003507 43 1 0.000000551 -0.000003805 -0.000001992 44 1 -0.000000373 0.000001164 0.000006108 45 1 0.000000388 -0.000002645 -0.000001584 46 1 -0.000000195 0.000001927 -0.000000640 47 1 0.000000200 -0.000001334 -0.000001074 48 1 -0.000000391 0.000003260 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000026 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 87 DE= -1.77D-11 DEPred=-4.79D-12 R= 3.71D+00 Trust test= 3.71D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00240 0.00304 0.00362 0.00489 Eigenvalues --- 0.00532 0.00988 0.01147 0.01380 0.01499 Eigenvalues --- 0.01793 0.01834 0.01962 0.02042 0.02066 Eigenvalues --- 0.02128 0.02142 0.02154 0.02165 0.02174 Eigenvalues --- 0.02187 0.02192 0.02202 0.02228 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02445 Eigenvalues --- 0.02504 0.02611 0.02833 0.02980 0.03867 Eigenvalues --- 0.04809 0.04923 0.05269 0.05580 0.05600 Eigenvalues --- 0.05690 0.05850 0.06067 0.06314 0.06702 Eigenvalues --- 0.07172 0.08035 0.08855 0.09326 0.12334 Eigenvalues --- 0.13443 0.14581 0.15285 0.15947 0.15985 Eigenvalues --- 0.16003 0.16005 0.16013 0.16019 0.16049 Eigenvalues --- 0.16064 0.16111 0.16457 0.16895 0.17406 Eigenvalues --- 0.17971 0.18672 0.19992 0.20912 0.22125 Eigenvalues --- 0.22591 0.22725 0.23085 0.23652 0.24022 Eigenvalues --- 0.24200 0.24266 0.24717 0.24952 0.25059 Eigenvalues --- 0.25083 0.25768 0.25862 0.26518 0.27158 Eigenvalues --- 0.27837 0.28585 0.29414 0.30458 0.31644 Eigenvalues --- 0.32375 0.33403 0.33785 0.34445 0.34500 Eigenvalues --- 0.34536 0.34609 0.34824 0.34871 0.35220 Eigenvalues --- 0.35401 0.35451 0.35463 0.35503 0.35521 Eigenvalues --- 0.35545 0.35623 0.35923 0.36113 0.36372 Eigenvalues --- 0.38343 0.41105 0.41330 0.42283 0.42660 Eigenvalues --- 0.43012 0.43845 0.44366 0.45389 0.46338 Eigenvalues --- 0.46460 0.46944 0.47165 0.47603 0.47852 Eigenvalues --- 0.47945 0.48659 0.49889 0.50792 0.51969 Eigenvalues --- 0.53019 0.54823 0.56121 0.57050 0.61054 Eigenvalues --- 0.64449 0.66907 1.27479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.16823767D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78288 0.21712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00593 D25 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 -0.00000 -0.00000 -0.00000 -0.92419 D31 1.24686 -0.00000 -0.00000 -0.00000 -0.00000 1.24686 D32 -2.98856 -0.00000 -0.00000 -0.00000 -0.00000 -2.98856 D33 -2.99430 -0.00000 -0.00000 -0.00000 -0.00000 -2.99430 D34 -0.82325 -0.00000 -0.00000 -0.00000 -0.00000 -0.82325 D35 1.22451 -0.00000 -0.00000 -0.00000 -0.00000 1.22451 D36 1.17201 -0.00000 -0.00000 -0.00000 -0.00000 1.17201 D37 -2.94012 -0.00000 -0.00000 -0.00000 -0.00000 -2.94013 D38 -0.89236 0.00000 -0.00000 -0.00000 -0.00000 -0.89236 D39 1.15754 -0.00000 -0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 -0.00000 -0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 -0.00000 -0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 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1.01961 D60 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 -0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92770 -0.00000 -0.00000 0.00000 -0.00000 1.92770 D64 -1.24522 -0.00000 -0.00000 -0.00000 -0.00000 -1.24523 D65 -2.17224 -0.00000 -0.00000 0.00000 -0.00000 -2.17224 D66 0.93802 -0.00000 -0.00000 -0.00000 -0.00000 0.93802 D67 -0.11002 -0.00000 -0.00000 0.00000 -0.00000 -0.11002 D68 3.00024 -0.00000 -0.00000 -0.00000 -0.00000 3.00024 D69 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D70 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D74 0.00789 -0.00000 -0.00000 0.00000 0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 0.00000 -0.00000 0.00000 0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 -0.00000 -0.00000 0.00000 0.00000 -3.11819 D90 0.02375 -0.00000 -0.00000 0.00000 0.00000 0.02375 D91 0.02249 -0.00000 -0.00000 0.00000 -0.00000 0.02249 D92 -3.11875 -0.00000 -0.00000 0.00000 0.00000 -3.11875 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 0.00000 0.00000 0.00232 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.186243D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714515 2.562695 2 9 0 -3.569186 -1.142767 1.731906 3 9 0 -7.010345 -1.112177 -1.438201 4 8 0 -0.873560 0.290274 -1.258482 5 7 0 -2.130714 2.040709 0.730752 6 7 0 1.550276 -1.017723 0.229857 7 7 0 -1.823378 2.743142 -0.382139 8 7 0 -3.484784 3.761555 0.751162 9 7 0 8.660964 0.929666 -1.670676 10 6 0 -1.561303 -0.209814 -0.138802 11 6 0 -0.886714 -1.562264 0.256169 12 6 0 -1.438145 0.801590 1.025630 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805310 -2.513694 -0.940743 15 6 0 0.478423 -1.383336 0.866203 16 6 0 -3.968980 -0.907492 0.461855 17 6 0 -3.519365 -0.242478 -1.770090 18 6 0 2.652168 -0.968558 1.055224 19 6 0 -5.304170 -1.134883 0.170774 20 6 0 -4.851004 -0.456602 -2.113591 21 6 0 -3.122146 2.659642 1.390309 22 6 0 2.404217 -1.316040 2.361010 23 6 0 -5.722418 -0.899780 -1.130728 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665702 3.762725 -0.326422 26 6 0 5.113805 -0.522460 1.273540 27 6 0 4.033869 -0.212326 -0.863937 28 6 0 6.325760 -0.139195 0.723652 29 6 0 5.240877 0.172568 -1.425721 30 6 0 6.396820 0.211574 -0.633212 31 6 0 7.644694 0.607339 -1.205050 32 1 0 -1.527030 -2.012007 1.020947 33 1 0 -0.380154 1.026613 1.182500 34 1 0 -1.859324 0.401276 1.947619 35 1 0 -0.152185 -2.100510 -1.710756 36 1 0 -1.796840 -2.677958 -1.370252 37 1 0 -0.403919 -3.479709 -0.623569 38 1 0 -1.072263 1.245536 -1.315174 39 1 0 -2.815625 0.095727 -2.522176 40 1 0 -5.989073 -1.482689 0.934832 41 1 0 -5.210880 -0.286110 -3.121964 42 1 0 -3.535536 2.282935 2.315553 43 1 0 3.087328 -1.361053 3.197083 44 1 0 -2.680008 4.529056 -1.089412 45 1 0 5.080890 -0.791459 2.324016 46 1 0 3.135433 -0.244036 -1.469696 47 1 0 7.219370 -0.110090 1.337858 48 1 0 5.294591 0.443760 -2.474772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611009 4.273456 6.297563 0.000000 5 N 5.075914 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130654 4.811922 7 N 5.930663 4.755767 6.548540 2.772488 1.351441 8 N 7.156474 5.002134 6.401262 4.786121 2.189802 9 N 9.352683 12.862702 15.805476 9.564824 11.111327 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672589 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081851 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980078 4.400983 5.660118 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959269 3.843806 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140505 5.872913 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641546 11.141223 5.201012 6.619007 25 C 7.072796 5.396003 6.623945 4.017266 2.090255 26 C 4.702403 8.717180 12.437698 6.551352 7.703734 27 C 4.977178 8.087680 11.095683 4.948852 6.754354 28 C 6.077503 9.996684 13.545183 7.479539 8.732925 29 C 6.294682 9.450816 12.318407 6.117856 7.904473 30 C 6.767070 10.331955 13.496384 7.297642 8.827512 31 C 8.191640 11.723467 14.757413 8.524320 10.067794 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270989 3.895893 7.443248 2.596929 2.072904 34 H 3.416330 2.313920 6.347230 3.356059 2.059650 35 H 4.384978 4.944198 6.934367 2.537869 5.198580 36 H 4.784386 3.888626 5.443980 3.110521 5.176052 37 H 3.821412 4.585682 7.064962 3.851811 5.940625 38 H 5.208252 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453891 42 H 5.866804 3.475228 6.139361 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186079 6.699458 44 H 8.005956 6.396878 7.120182 4.610761 3.131548 45 H 4.433124 8.677432 12.667087 7.032774 7.909924 46 H 4.909746 7.483976 10.182901 4.049953 6.147710 47 H 6.775522 10.845028 14.532566 8.508630 9.613459 48 H 7.118558 9.938800 12.446158 6.288799 8.243833 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613555 10.717763 12.704491 0.000000 10 C 3.235823 2.974533 4.501509 10.399028 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588010 2.428959 3.609080 10.453634 1.547259 13 C 4.676165 3.424826 4.416698 11.841532 1.535095 14 C 3.026057 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702992 12.939795 2.577683 17 C 5.504730 3.703607 4.731827 12.237001 2.548759 18 C 1.377612 5.989427 7.754264 6.865815 4.444629 19 C 6.855702 5.240296 5.255675 14.236512 3.867899 20 C 6.839810 4.733161 5.278846 13.590114 3.844845 21 C 6.058151 2.198942 1.324473 12.296508 3.606687 22 C 2.315172 6.471042 7.940649 7.774611 4.816445 23 C 7.399810 5.388300 5.502414 14.509311 4.332995 24 C 2.454827 6.710399 8.605263 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752727 4.127464 26 C 3.746104 7.844102 9.620883 4.833157 6.830046 27 C 2.830774 6.578318 8.656236 4.833733 5.641966 28 C 4.880665 8.714303 10.557621 3.511189 7.934392 29 C 4.216428 7.589507 9.682810 3.511438 6.933400 30 C 5.073957 8.604855 10.590796 2.591975 7.984593 31 C 6.468516 9.740801 11.732055 1.163403 9.303494 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968737 2.734495 4.159890 9.481129 2.160950 34 H 4.073038 3.303543 3.919835 11.137670 2.194402 35 H 2.799425 5.293304 7.178514 9.319612 2.833969 36 H 4.064470 5.510481 6.986908 11.066656 2.768336 37 H 3.257083 6.387255 7.988587 10.134650 3.502392 38 H 3.793043 1.917694 4.052204 9.744838 1.934180 39 H 5.279636 3.545859 4.959920 11.538310 2.710563 40 H 7.586500 6.078246 5.814403 15.074207 4.730544 41 H 7.581767 5.306428 5.862090 14.000443 4.714285 42 H 6.411705 3.228129 2.153186 12.902556 4.016871 43 H 3.359291 7.332822 8.684256 7.746476 5.836373 44 H 7.099475 2.103222 2.150451 11.912645 4.961054 45 H 4.111196 8.214961 9.827236 5.633539 7.107919 46 H 2.449448 5.890316 8.050108 5.652385 4.881780 47 H 5.847229 9.636940 11.397928 3.494361 8.904532 48 H 4.844671 7.767351 9.924305 3.495017 7.272358 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175825 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585994 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583406 7.054604 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688992 8.337943 6.626008 4.732209 27 C 5.223898 5.877196 7.086945 5.359090 4.123814 28 C 7.366373 7.826524 9.445902 7.698091 5.979929 29 C 6.586788 7.142417 8.357148 6.633821 5.509512 30 C 7.548998 8.030352 9.460034 7.706642 6.310261 31 C 8.923411 9.354765 10.760563 9.011840 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626192 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835307 8.594921 6.947812 4.863973 46 H 4.570996 5.313907 6.256712 4.578274 3.716737 47 H 8.305869 8.710982 10.422555 8.681291 6.876334 48 H 7.049163 7.596748 8.616390 6.950436 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309084 6.827797 4.543888 4.997724 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809833 1.470284 9.276090 9.178014 25 C 4.912315 4.342185 7.250774 5.585274 5.076637 26 C 9.127106 9.158258 2.511240 10.494063 10.524943 27 C 8.141656 7.607454 2.482774 9.440377 8.975649 28 C 10.326687 10.156569 3.780616 11.685561 11.535630 29 C 9.463135 8.776827 3.762802 10.745057 10.134845 30 C 10.483381 9.991465 4.273868 11.805613 11.364485 31 C 11.830076 11.210605 5.702421 13.137781 12.573778 32 H 2.737820 3.858824 4.307627 3.969752 4.826326 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893270 4.122076 4.798580 4.169403 5.116594 35 H 4.550983 3.846258 4.098336 5.569160 4.994358 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579956 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803170 7.102698 4.405635 5.371484 43 H 7.581469 8.341007 2.220580 8.923392 9.593665 44 H 5.798615 4.892380 7.953322 6.368242 5.533440 45 H 9.240197 9.540831 2.745885 10.611497 10.883336 46 H 7.392140 6.661574 2.670899 8.643590 8.015171 47 H 11.250884 11.180218 4.655769 12.619482 12.558921 48 H 9.811391 8.868670 4.630109 11.037425 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823628 2.538609 9.812088 0.000000 25 C 2.091004 7.662912 5.632884 7.947040 0.000000 26 C 8.830079 3.025596 11.106152 1.403782 9.024600 27 C 8.033578 3.778126 9.784115 1.403217 7.808598 28 C 9.876276 4.409581 12.213755 2.425957 9.857688 29 C 9.168190 4.960033 11.019564 2.426841 8.752809 30 C 10.034858 5.219181 12.180253 2.803777 9.738280 31 C 11.263777 6.624105 13.452011 4.232348 10.818165 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664015 3.871289 34 H 2.646796 4.614959 5.108078 6.065510 4.137734 35 H 6.410641 4.871330 5.727624 4.901477 6.527761 36 H 6.153626 5.781524 4.316185 6.398550 6.582317 37 H 7.009714 4.634091 5.932931 5.355598 7.593208 38 H 3.677139 5.671147 5.124484 5.635219 3.138936 39 H 4.687767 7.285969 3.372922 7.434892 4.276762 40 H 5.058224 8.515226 2.162735 9.990026 6.336397 41 H 5.779349 9.439992 2.145526 9.850679 5.539499 42 H 1.081145 6.945168 5.175807 8.213262 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471454 44 H 3.136752 8.480561 6.223362 8.508592 1.081491 45 H 8.948279 2.727844 11.342771 2.165836 9.368836 46 H 7.467816 4.044525 8.888556 2.147345 7.142435 47 H 10.706125 5.068220 13.198765 3.408811 10.746309 48 H 9.523153 5.902198 11.179715 3.409988 8.888036 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708897 5.020605 6.821944 6.255254 7.063177 34 H 7.066272 6.558283 8.293720 7.864133 8.652201 35 H 6.255151 4.669624 7.192834 5.859458 7.028250 36 H 7.706674 6.350816 8.763925 7.593289 8.719443 37 H 6.541378 5.516116 7.632995 6.770989 7.737940 38 H 6.935034 5.329312 7.797758 6.404625 7.571087 39 H 8.812802 7.054093 9.703376 8.131134 9.404826 40 H 11.149470 10.262006 12.389701 11.594131 12.599192 41 H 11.223878 9.516802 12.161595 10.598436 11.881930 42 H 9.152439 8.580873 10.278425 9.771193 10.565862 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583574 8.222390 10.304544 9.046133 10.061689 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382980 3.251867 0.000000 34 H 10.015395 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266357 4.749416 0.000000 36 H 9.998151 2.496823 4.716715 4.527014 1.776029 37 H 9.045565 2.473855 4.854832 4.877627 1.774130 38 H 8.740982 4.034335 2.601023 3.460932 3.492714 39 H 10.555323 4.319345 4.530198 4.581150 3.546233 40 H 13.958041 4.494155 6.149627 4.650794 6.438175 41 H 13.028376 5.806306 6.602088 6.116052 5.556433 42 H 11.840600 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667218 5.397808 5.926898 44 H 11.045031 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867831 7.052011 6.736325 46 H 4.596554 5.573831 4.583453 6.086219 3.783257 47 H 2.676188 8.956407 7.685635 9.113505 8.221657 48 H 2.676179 8.048935 6.776288 8.410579 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931217 6.132752 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357776 4.701718 43 H 6.815415 5.592396 6.667606 8.347274 9.354872 44 H 7.266355 8.338940 3.662966 4.661075 7.154618 45 H 8.031791 6.782188 7.433326 9.307396 11.178180 46 H 5.501017 4.869551 4.466252 6.052954 9.516965 47 H 9.758066 8.562480 8.810646 10.753760 13.285685 48 H 7.826460 7.161953 6.521069 8.117819 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610392 0.000000 44 H 5.807100 4.167826 9.291372 0.000000 45 H 11.654810 9.148484 2.249661 10.009541 0.000000 46 H 8.508390 8.075613 4.798841 7.533019 4.298456 47 H 13.207274 11.061214 4.700574 11.198705 2.451503 48 H 10.550662 10.212782 6.348173 9.066592 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009897621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1285 574. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 -0.000003094 -0.000002092 2 9 0.000000323 -0.000002326 -0.000000725 3 9 -0.000000089 0.000001427 -0.000000189 4 8 -0.000000223 0.000001464 0.000000601 5 7 0.000000136 -0.000001087 0.000002889 6 7 0.000000068 -0.000000202 -0.000001319 7 7 -0.000000268 0.000000412 0.000003676 8 7 -0.000000035 -0.000001086 0.000005164 9 7 -0.000000300 0.000002434 -0.000000014 10 6 0.000000072 0.000000080 0.000000091 11 6 0.000000153 -0.000000394 -0.000001652 12 6 0.000000117 -0.000001370 0.000001323 13 6 0.000000065 0.000000462 -0.000000004 14 6 -0.000000011 0.000001105 -0.000002853 15 6 0.000000235 -0.000001122 -0.000001689 16 6 -0.000000020 -0.000000823 -0.000000320 17 6 -0.000000352 0.000001991 0.000000203 18 6 0.000000175 -0.000001167 -0.000001582 19 6 0.000000045 -0.000000471 -0.000000556 20 6 -0.000000334 0.000002320 0.000000345 21 6 -0.000000026 -0.000001811 0.000003905 22 6 0.000000445 -0.000002850 -0.000001856 23 6 -0.000000112 0.000001115 -0.000000199 24 6 0.000000075 -0.000000434 -0.000001183 25 6 -0.000000196 0.000000228 0.000005211 26 6 0.000000157 -0.000001372 -0.000001279 27 6 -0.000000115 0.000001216 -0.000000693 28 6 0.000000147 -0.000000606 -0.000000984 29 6 -0.000000262 0.000001966 -0.000000453 30 6 -0.000000131 0.000001044 -0.000000562 31 6 -0.000000150 0.000001822 -0.000000292 32 1 0.000000223 -0.000001349 -0.000002131 33 1 0.000000130 -0.000001494 0.000001431 34 1 0.000000257 -0.000002521 0.000000901 35 1 -0.000000158 0.000002072 -0.000002443 36 1 -0.000000098 0.000001576 -0.000002918 37 1 0.000000064 0.000000728 -0.000004097 38 1 -0.000000263 0.000001548 0.000001825 39 1 -0.000000355 0.000002945 0.000000654 40 1 0.000000215 -0.000001448 -0.000000826 41 1 -0.000000430 0.000003568 0.000000554 42 1 0.000000229 -0.000003065 0.000003478 43 1 0.000000557 -0.000003819 -0.000001982 44 1 -0.000000371 0.000001174 0.000006088 45 1 0.000000374 -0.000002650 -0.000001601 46 1 -0.000000198 0.000001930 -0.000000640 47 1 0.000000209 -0.000001334 -0.000001088 48 1 -0.000000380 0.000003266 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 88 Trust test= 0.00D+00 RLast= 7.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00216 0.00310 0.00354 0.00504 Eigenvalues --- 0.00529 0.00984 0.01140 0.01388 0.01498 Eigenvalues --- 0.01792 0.01838 0.01961 0.02042 0.02066 Eigenvalues --- 0.02128 0.02142 0.02154 0.02165 0.02174 Eigenvalues --- 0.02188 0.02192 0.02202 0.02227 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02282 0.02444 Eigenvalues --- 0.02504 0.02611 0.02857 0.02980 0.03859 Eigenvalues --- 0.04811 0.04920 0.05257 0.05584 0.05600 Eigenvalues --- 0.05689 0.05840 0.06067 0.06314 0.06698 Eigenvalues --- 0.07190 0.08047 0.08869 0.09346 0.12342 Eigenvalues --- 0.13449 0.14631 0.15285 0.15953 0.15986 Eigenvalues --- 0.16003 0.16005 0.16015 0.16019 0.16047 Eigenvalues --- 0.16065 0.16111 0.16454 0.16869 0.17404 Eigenvalues --- 0.17970 0.18649 0.19919 0.20945 0.22133 Eigenvalues --- 0.22594 0.22739 0.23071 0.23665 0.24076 Eigenvalues --- 0.24197 0.24280 0.24719 0.24952 0.25060 Eigenvalues --- 0.25092 0.25769 0.25854 0.26534 0.27160 Eigenvalues --- 0.27849 0.28561 0.29427 0.30442 0.31670 Eigenvalues --- 0.32426 0.33452 0.33889 0.34445 0.34502 Eigenvalues --- 0.34537 0.34610 0.34842 0.34875 0.35233 Eigenvalues --- 0.35402 0.35456 0.35461 0.35504 0.35520 Eigenvalues --- 0.35550 0.35630 0.35926 0.36116 0.36397 Eigenvalues --- 0.38358 0.41127 0.41344 0.42280 0.42652 Eigenvalues --- 0.43018 0.43989 0.44394 0.45463 0.46294 Eigenvalues --- 0.46470 0.46949 0.47173 0.47604 0.47817 Eigenvalues --- 0.47947 0.48663 0.49984 0.50815 0.51975 Eigenvalues --- 0.53079 0.54873 0.56158 0.57010 0.61116 Eigenvalues --- 0.64466 0.67212 1.27433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-5.22159085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.13219798D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 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2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 0.00000 0.00000 -0.00000 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D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.833212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714530 2.562696 2 9 0 -3.569186 -1.142754 1.731913 3 9 0 -7.010349 -1.112172 -1.438190 4 8 0 -0.873559 0.290259 -1.258489 5 7 0 -2.130703 2.040709 0.730737 6 7 0 1.550273 -1.017727 0.229861 7 7 0 -1.823367 2.743133 -0.382160 8 7 0 -3.484762 3.761563 0.751142 9 7 0 8.660950 0.929704 -1.670667 10 6 0 -1.561301 -0.209821 -0.138805 11 6 0 -0.886717 -1.562271 0.256173 12 6 0 -1.438138 0.801589 1.025622 13 6 0 -3.038211 -0.457606 -0.476236 14 6 0 -0.805315 -2.513707 -0.940734 15 6 0 0.478421 -1.383345 0.866206 16 6 0 -3.968980 -0.907485 0.461860 17 6 0 -3.519366 -0.242488 -1.770089 18 6 0 2.652166 -0.968566 1.055227 19 6 0 -5.304172 -1.134874 0.170783 20 6 0 -4.851006 -0.456609 -2.113587 21 6 0 -3.122128 2.659652 1.390295 22 6 0 2.404217 -1.316056 2.361011 23 6 0 -5.722421 -0.899778 -1.130720 24 6 0 3.948873 -0.565544 0.491438 25 6 0 -2.665684 3.762722 -0.326445 26 6 0 5.113809 -0.522496 1.273534 27 6 0 4.033855 -0.212283 -0.863923 28 6 0 6.325761 -0.139221 0.723647 29 6 0 5.240860 0.172621 -1.425706 30 6 0 6.396811 0.211592 -0.633206 31 6 0 7.644682 0.607368 -1.205042 32 1 0 -1.527034 -2.012009 1.020953 33 1 0 -0.380145 1.026609 1.182489 34 1 0 -1.859317 0.401282 1.947613 35 1 0 -0.152188 -2.100528 -1.710749 36 1 0 -1.796846 -2.677969 -1.370244 37 1 0 -0.403929 -3.479722 -0.623556 38 1 0 -1.072259 1.245521 -1.315185 39 1 0 -2.815626 0.095709 -2.522178 40 1 0 -5.989076 -1.482671 0.934844 41 1 0 -5.210883 -0.286123 -3.121960 42 1 0 -3.535517 2.282954 2.315542 43 1 0 3.087329 -1.361070 3.197083 44 1 0 -2.679989 4.529048 -1.089441 45 1 0 5.080902 -0.791532 2.324000 46 1 0 3.135413 -0.243967 -1.469675 47 1 0 7.219377 -0.110144 1.337845 48 1 0 5.294566 0.443847 -2.474748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611015 4.273457 6.297563 0.000000 5 N 5.075924 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336727 8.722130 3.130650 4.811911 7 N 5.930674 4.755765 6.548538 2.772487 1.351442 8 N 7.156485 5.002136 6.401267 4.786121 2.189802 9 N 9.352683 12.862692 15.805470 9.564812 11.111293 10 C 3.861518 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672599 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916171 4.081855 6.380768 2.822738 5.029232 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400983 5.660111 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959280 3.843807 6.111075 4.205490 1.342025 22 C 1.711993 6.008938 10.154287 5.140509 5.872917 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641541 11.141221 5.201008 6.618992 25 C 7.072807 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717180 12.437699 6.551357 7.703739 27 C 4.977178 8.087668 11.095675 4.948832 6.754309 28 C 6.077503 9.996682 13.545183 7.479540 8.732921 29 C 6.294681 9.450803 12.318399 6.117836 7.904425 30 C 6.767070 10.331947 13.496380 7.297632 8.827485 31 C 8.191640 11.723458 14.757408 8.524309 10.067763 32 H 2.767164 2.330548 6.076499 3.305045 4.107696 33 H 3.271001 3.895893 7.443248 2.596929 2.072904 34 H 3.416338 2.313920 6.347230 3.356059 2.059650 35 H 4.384973 4.944201 6.934371 2.537868 5.198579 36 H 4.784383 3.888631 5.443983 3.110518 5.176051 37 H 3.821404 4.585685 7.064963 3.851810 5.940625 38 H 5.208260 4.606876 6.390208 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866814 3.475231 6.139368 4.881655 2.131617 43 H 2.446111 6.819353 11.113541 6.186084 6.699464 44 H 8.005968 6.396878 7.120182 4.610760 3.131548 45 H 4.433125 8.677439 12.667092 7.032787 7.909950 46 H 4.909745 7.483958 10.182890 4.049919 6.147644 47 H 6.775523 10.845029 14.532568 8.508636 9.613467 48 H 7.118557 9.938782 12.446147 6.288771 8.243768 6 7 8 9 10 6 N 0.000000 7 N 5.089212 0.000000 8 N 6.961675 2.254286 0.000000 9 N 7.613555 10.717727 12.704445 0.000000 10 C 3.235818 2.974531 4.501510 10.399016 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588000 2.428959 3.609080 10.453610 1.547259 13 C 4.676162 3.424825 4.416701 11.841522 1.535096 14 C 3.026061 5.383568 7.030000 10.099508 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525227 4.317759 4.702995 12.939786 2.577683 17 C 5.504728 3.703606 4.731831 12.236993 2.548759 18 C 1.377612 5.989422 7.754255 6.865815 4.444627 19 C 6.855700 5.240294 5.255679 14.236504 3.867899 20 C 6.839808 4.733159 5.278852 13.590107 3.844845 21 C 6.058139 2.198942 1.324473 12.296468 3.606688 22 C 2.315172 6.471048 7.940653 7.774611 4.816447 23 C 7.399808 5.388299 5.502419 14.509304 4.332995 24 C 2.454826 6.710385 8.605244 5.395751 5.557496 25 C 6.398160 1.323693 1.353545 11.752683 4.127465 26 C 3.746104 7.844110 9.620888 4.833157 6.830048 27 C 2.830774 6.578270 8.656183 4.833733 5.641948 28 C 4.880664 8.714302 10.557615 3.511189 7.934391 29 C 4.216427 7.589455 9.682751 3.511438 6.933381 30 C 5.073957 8.604827 10.590760 2.591975 7.984583 31 C 6.468516 9.740769 11.732013 1.163403 9.303483 32 H 3.329301 4.966680 6.102428 10.940453 2.143384 33 H 2.968724 2.734496 4.159890 9.481102 2.160950 34 H 4.073028 3.303544 3.919835 11.137647 2.194401 35 H 2.799428 5.293301 7.178514 9.319620 2.833969 36 H 4.064473 5.510477 6.986910 11.066664 2.768335 37 H 3.257091 6.387253 7.988588 10.134668 3.502392 38 H 3.793037 1.917692 4.052203 9.744817 1.934180 39 H 5.279633 3.545858 4.959925 11.538302 2.710562 40 H 7.586498 6.078244 5.814406 15.074199 4.730545 41 H 7.581766 5.306426 5.862096 14.000437 4.714285 42 H 6.411694 3.228129 2.153186 12.902517 4.016873 43 H 3.359291 7.332830 8.684260 7.746476 5.836376 44 H 7.099464 2.103222 2.150451 11.912599 4.961054 45 H 4.111195 8.214991 9.827266 5.633539 7.107929 46 H 2.449447 5.890242 8.050032 5.652386 4.881752 47 H 5.847228 9.636951 11.397936 3.494361 8.904535 48 H 4.844671 7.767278 9.924223 3.495017 7.272333 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457006 5.914968 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834911 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909983 2.534010 3.634319 6.129026 5.439159 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942847 5.583394 7.054600 5.333738 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688996 8.337945 6.626004 4.732208 27 C 5.223898 5.877161 7.086931 5.359106 4.123814 28 C 7.366372 7.826521 9.445901 7.698090 5.979929 29 C 6.586787 7.142382 8.357134 6.633837 5.509511 30 C 7.548997 8.030331 9.460026 7.706650 6.310261 31 C 8.923410 9.354742 10.760554 9.011849 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653952 4.951716 40 H 5.147912 5.092850 3.427756 5.608226 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943603 6.408221 5.626190 43 H 4.947976 5.465545 7.199427 5.796791 3.498554 44 H 6.490815 4.462022 5.036969 7.289507 6.982586 45 H 6.362580 6.835327 8.594930 6.947800 4.863973 46 H 4.570996 5.313855 6.256691 4.578300 3.716736 47 H 8.305868 8.710987 10.422559 8.681286 6.876334 48 H 7.049163 7.596701 8.616370 6.950459 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826228 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782013 4.309088 6.827789 4.543891 4.997729 22 C 6.662683 7.301189 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925288 7.809830 1.470284 9.276087 9.178012 25 C 4.912315 4.342187 7.250767 5.585275 5.076639 26 C 9.127107 9.158261 2.511239 10.494064 10.524945 27 C 8.141645 7.607443 2.482774 9.440367 8.975640 28 C 10.326686 10.156569 3.780616 11.685560 11.535630 29 C 9.463123 8.776814 3.762801 10.745046 10.134835 30 C 10.483374 9.991459 4.273868 11.805607 11.364480 31 C 11.830067 11.210597 5.702421 13.137774 12.573772 32 H 2.737820 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632055 5.471891 5.749144 34 H 2.893270 4.122076 4.798574 4.169403 5.116594 35 H 4.550987 3.846260 4.098337 5.569164 4.994361 36 H 3.348042 3.009737 5.347773 4.130042 3.849012 37 H 4.528148 4.636827 4.296968 5.490143 5.579955 38 H 4.022974 2.899903 4.938863 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715229 4.803176 7.102689 4.405641 5.371490 43 H 7.581469 8.341009 2.220580 8.923392 9.593666 44 H 5.798615 4.892381 7.953316 6.368242 5.533441 45 H 9.240204 9.540839 2.745885 10.611502 10.883343 46 H 7.392123 6.661556 2.670898 8.643576 8.015156 47 H 11.250886 11.180222 4.655769 12.619484 12.558924 48 H 9.811374 8.868652 4.630109 11.037411 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078049 8.854812 0.000000 24 C 7.823611 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632885 7.947023 0.000000 26 C 8.830082 3.025597 11.106154 1.403782 9.024607 27 C 8.033530 3.778126 9.784107 1.403217 7.808545 28 C 9.876270 4.409582 12.213754 2.425957 9.857684 29 C 9.168138 4.960033 11.019554 2.426841 8.752750 30 C 10.034826 5.219181 12.180248 2.803777 9.738246 31 C 11.263740 6.624105 13.452005 4.232348 10.818126 32 H 4.950268 4.211275 4.844381 5.688427 6.038172 33 H 3.198200 3.824874 6.132031 4.664000 3.871290 34 H 2.646797 4.614961 5.108078 6.065498 4.137735 35 H 6.410642 4.871327 5.727628 4.901480 6.527760 36 H 6.153629 5.781522 4.316187 6.398553 6.582317 37 H 7.009716 4.634088 5.932932 5.355607 7.593208 38 H 3.677139 5.671152 5.124484 5.635211 3.138935 39 H 4.687771 7.285971 3.372922 7.434889 4.276764 40 H 5.058228 8.515226 2.162735 9.990022 6.336397 41 H 5.779354 9.439993 2.145526 9.850677 5.539502 42 H 1.081145 6.945169 5.175814 8.213244 3.150622 43 H 7.614988 1.080595 9.826207 2.948837 8.471461 44 H 3.136753 8.480566 6.223363 8.508575 1.081491 45 H 8.948306 2.727845 11.342777 2.165836 9.368867 46 H 7.467747 4.044524 8.888542 2.147345 7.142356 47 H 10.706131 5.068221 13.198767 3.408811 10.746319 48 H 9.523082 5.902198 11.179702 3.409988 8.887953 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078497 7.520847 8.394519 33 H 5.708901 5.020563 6.821940 6.255212 7.063153 34 H 7.066274 6.558252 8.293716 7.864101 8.652182 35 H 6.255146 4.669640 7.192832 5.859473 7.028256 36 H 7.706671 6.350830 8.763924 7.593302 8.719449 37 H 6.541373 5.516145 7.632996 6.771018 7.737955 38 H 6.935040 5.329280 7.797758 6.404592 7.571070 39 H 8.812806 7.054081 9.703377 8.131121 9.404820 40 H 11.149470 10.261997 12.389700 11.594121 12.599186 41 H 11.223880 9.516793 12.161596 10.598427 11.881926 42 H 9.152440 8.580827 10.278417 9.771143 10.565831 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583581 8.222335 10.304541 9.046070 10.061654 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382954 3.251868 0.000000 34 H 10.015373 2.606354 1.778875 0.000000 35 H 8.269197 3.059450 4.266354 4.749416 0.000000 36 H 9.998159 2.496823 4.716713 4.527015 1.776029 37 H 9.045582 2.473855 4.854831 4.877628 1.774130 38 H 8.740963 4.034335 2.601023 3.460932 3.492713 39 H 10.555315 4.319343 4.530199 4.581150 3.546234 40 H 13.958034 4.494155 6.149627 4.650794 6.438180 41 H 13.028371 5.806303 6.602089 6.116052 5.556435 42 H 11.840564 4.914943 3.580305 2.546705 6.846374 43 H 6.634978 5.143112 4.667224 5.397811 5.926895 44 H 11.044989 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867855 7.052028 6.736312 46 H 4.596554 5.573832 4.583392 6.086175 3.783287 47 H 2.676188 8.956406 7.685641 9.113509 8.221650 48 H 2.676179 8.048937 6.776233 8.410537 6.060088 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171459 4.712192 2.412100 0.000000 40 H 4.931223 6.132755 6.056463 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420183 7.187042 4.508446 5.357781 4.701724 43 H 6.815413 5.592392 6.667612 8.347277 9.354872 44 H 7.266353 8.338939 3.662965 4.661076 7.154617 45 H 8.031781 6.782169 7.433346 9.307405 11.178185 46 H 5.501039 4.869596 4.466199 6.052933 9.516952 47 H 9.758061 8.562473 8.810654 10.753764 13.285686 48 H 7.826480 7.161993 6.521022 8.117799 11.943925 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485520 7.610394 0.000000 44 H 5.807101 4.167826 9.291380 0.000000 45 H 11.654817 9.148508 2.249663 10.009574 0.000000 46 H 8.508376 8.075549 4.798840 7.532938 4.298456 47 H 13.207278 11.061218 4.700575 11.198717 2.451503 48 H 10.550649 10.212715 6.348172 9.066503 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014335564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3388 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3444 3140. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000557 -0.000003261 -0.000002104 2 9 0.000000288 -0.000002308 -0.000000832 3 9 -0.000000247 0.000001402 -0.000000246 4 8 -0.000000184 0.000001483 0.000000609 5 7 -0.000000100 -0.000000986 0.000002981 6 7 0.000000128 -0.000000304 -0.000001441 7 7 -0.000000058 0.000000337 0.000003901 8 7 -0.000000084 -0.000001106 0.000005370 9 7 -0.000000253 0.000002435 -0.000000040 10 6 -0.000000126 0.000000082 0.000000057 11 6 0.000000069 -0.000000390 -0.000001701 12 6 0.000000089 -0.000001341 0.000001324 13 6 -0.000000171 0.000000367 0.000000046 14 6 -0.000000035 0.000001090 -0.000002849 15 6 0.000000096 -0.000000940 -0.000001612 16 6 0.000000259 -0.000000724 -0.000000535 17 6 -0.000000138 0.000001975 0.000000490 18 6 0.000000234 -0.000001265 -0.000001352 19 6 0.000000144 -0.000000495 -0.000000408 20 6 -0.000000222 0.000002387 0.000000189 21 6 0.000000165 -0.000001928 0.000003765 22 6 0.000000371 -0.000002707 -0.000001857 23 6 -0.000000175 0.000001076 -0.000000087 24 6 0.000000100 -0.000000457 -0.000001134 25 6 -0.000000321 0.000000238 0.000005042 26 6 0.000000242 -0.000001347 -0.000001266 27 6 -0.000000123 0.000001229 -0.000000763 28 6 0.000000112 -0.000000622 -0.000000988 29 6 -0.000000179 0.000001982 -0.000000480 30 6 -0.000000087 0.000001055 -0.000000574 31 6 -0.000000293 0.000001798 -0.000000231 32 1 0.000000256 -0.000001343 -0.000002143 33 1 0.000000128 -0.000001500 0.000001439 34 1 0.000000287 -0.000002478 0.000000858 35 1 -0.000000153 0.000002067 -0.000002451 36 1 -0.000000053 0.000001577 -0.000002898 37 1 0.000000075 0.000000716 -0.000004105 38 1 -0.000000256 0.000001534 0.000001778 39 1 -0.000000404 0.000002946 0.000000648 40 1 0.000000189 -0.000001459 -0.000000819 41 1 -0.000000471 0.000003574 0.000000504 42 1 0.000000261 -0.000003008 0.000003389 43 1 0.000000495 -0.000003798 -0.000002047 44 1 -0.000000370 0.000001207 0.000006069 45 1 0.000000379 -0.000002629 -0.000001624 46 1 -0.000000216 0.000001917 -0.000000665 47 1 0.000000186 -0.000001330 -0.000001085 48 1 -0.000000391 0.000003253 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000035 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 89 DE= 1.91D-11 DEPred=-1.83D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00250 0.00301 0.00366 0.00488 Eigenvalues --- 0.00525 0.00989 0.01147 0.01384 0.01498 Eigenvalues --- 0.01793 0.01835 0.01963 0.02042 0.02067 Eigenvalues --- 0.02128 0.02142 0.02153 0.02165 0.02174 Eigenvalues --- 0.02187 0.02192 0.02202 0.02228 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02448 Eigenvalues --- 0.02504 0.02609 0.02850 0.02980 0.03871 Eigenvalues --- 0.04812 0.04919 0.05279 0.05587 0.05599 Eigenvalues --- 0.05690 0.05856 0.06078 0.06316 0.06718 Eigenvalues --- 0.07186 0.08052 0.08864 0.09341 0.12316 Eigenvalues --- 0.13451 0.14521 0.15277 0.15949 0.15986 Eigenvalues --- 0.16003 0.16005 0.16014 0.16019 0.16046 Eigenvalues --- 0.16065 0.16112 0.16463 0.16895 0.17419 Eigenvalues --- 0.17964 0.18666 0.19942 0.20964 0.22120 Eigenvalues --- 0.22595 0.22708 0.23083 0.23637 0.24042 Eigenvalues --- 0.24202 0.24270 0.24716 0.24955 0.25065 Eigenvalues --- 0.25088 0.25776 0.25862 0.26545 0.27180 Eigenvalues --- 0.27869 0.28607 0.29417 0.30420 0.31655 Eigenvalues --- 0.32422 0.33463 0.33741 0.34446 0.34498 Eigenvalues --- 0.34535 0.34612 0.34835 0.34882 0.35231 Eigenvalues --- 0.35403 0.35447 0.35460 0.35504 0.35523 Eigenvalues --- 0.35551 0.35626 0.35917 0.36118 0.36402 Eigenvalues --- 0.38342 0.41113 0.41352 0.42289 0.42661 Eigenvalues --- 0.43008 0.43900 0.44352 0.45331 0.46368 Eigenvalues --- 0.46460 0.46952 0.47168 0.47605 0.47875 Eigenvalues --- 0.47948 0.48640 0.50041 0.50805 0.52021 Eigenvalues --- 0.53011 0.54852 0.56182 0.57094 0.61140 Eigenvalues --- 0.64486 0.67124 1.27466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.73543240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22332 0.77668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.308292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714520 2.562695 2 9 0 -3.569186 -1.142762 1.731908 3 9 0 -7.010346 -1.112174 -1.438198 4 8 0 -0.873559 0.290269 -1.258484 5 7 0 -2.130710 2.040709 0.730748 6 7 0 1.550275 -1.017725 0.229857 7 7 0 -1.823374 2.743139 -0.382145 8 7 0 -3.484776 3.761557 0.751158 9 7 0 8.660960 0.929679 -1.670672 10 6 0 -1.561302 -0.209816 -0.138803 11 6 0 -0.886715 -1.562267 0.256170 12 6 0 -1.438142 0.801589 1.025628 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805312 -2.513699 -0.940741 15 6 0 0.478423 -1.383340 0.866203 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519365 -0.242481 -1.770090 18 6 0 2.652167 -0.968561 1.055224 19 6 0 -5.304171 -1.134879 0.170777 20 6 0 -4.851005 -0.456604 -2.113590 21 6 0 -3.122139 2.659645 1.390306 22 6 0 2.404217 -1.316046 2.361009 23 6 0 -5.722419 -0.899778 -1.130725 24 6 0 3.948875 -0.565543 0.491435 25 6 0 -2.665696 3.762724 -0.326428 26 6 0 5.113805 -0.522468 1.273539 27 6 0 4.033865 -0.212316 -0.863934 28 6 0 6.325759 -0.139199 0.723651 29 6 0 5.240872 0.172581 -1.425718 30 6 0 6.396817 0.211580 -0.633210 31 6 0 7.644690 0.607348 -1.205047 32 1 0 -1.527031 -2.012008 1.020949 33 1 0 -0.380150 1.026611 1.182497 34 1 0 -1.859321 0.401277 1.947617 35 1 0 -0.152186 -2.100516 -1.710755 36 1 0 -1.796842 -2.677961 -1.370251 37 1 0 -0.403923 -3.479713 -0.623566 38 1 0 -1.072262 1.245531 -1.315177 39 1 0 -2.815625 0.095721 -2.522177 40 1 0 -5.989074 -1.482682 0.934835 41 1 0 -5.210880 -0.286113 -3.121963 42 1 0 -3.535529 2.282940 2.315551 43 1 0 3.087328 -1.361060 3.197082 44 1 0 -2.680002 4.529054 -1.089420 45 1 0 5.080892 -0.791475 2.324012 46 1 0 3.135428 -0.244020 -1.469691 47 1 0 7.219370 -0.110100 1.337856 48 1 0 5.294585 0.443782 -2.474766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075917 3.634009 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811918 7 N 5.930666 4.755766 6.548539 2.772488 1.351442 8 N 7.156477 5.002134 6.401263 4.786121 2.189802 9 N 9.352683 12.862699 15.805475 9.564821 11.111316 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081853 6.380767 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660115 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136314 4.661205 21 C 5.959272 3.843806 6.111072 4.205490 1.342025 22 C 1.711993 6.008938 10.154286 5.140506 5.872914 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641545 11.141222 5.201011 6.619001 25 C 7.072799 5.396002 6.623945 4.017266 2.090255 26 C 4.702403 8.717179 12.437697 6.551352 7.703733 27 C 4.977178 8.087677 11.095681 4.948846 6.754341 28 C 6.077503 9.996683 13.545183 7.479538 8.732921 29 C 6.294682 9.450813 12.318405 6.117850 7.904459 30 C 6.767070 10.331953 13.496383 7.297639 8.827503 31 C 8.191640 11.723464 14.757412 8.524316 10.067784 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270992 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944199 6.934368 2.537869 5.198580 36 H 4.784385 3.888628 5.443981 3.110520 5.176052 37 H 3.821410 4.585683 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390207 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866806 3.475228 6.139364 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699459 44 H 8.005960 6.396877 7.120181 4.610761 3.131548 45 H 4.433124 8.677433 12.667088 7.032776 7.909928 46 H 4.909746 7.483972 10.182898 4.049945 6.147693 47 H 6.775522 10.845028 14.532565 8.508630 9.613457 48 H 7.118557 9.938796 12.446156 6.288792 8.243816 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717752 12.704476 0.000000 10 C 3.235822 2.974532 4.501510 10.399025 0.000000 11 C 2.497226 4.452111 5.944581 10.053885 1.562112 12 C 3.588007 2.428959 3.609080 10.453626 1.547259 13 C 4.676164 3.424825 4.416699 11.841529 1.535095 14 C 3.026058 5.383569 7.029999 10.099502 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317759 4.702993 12.939793 2.577683 17 C 5.504729 3.703606 4.731829 12.236999 2.548759 18 C 1.377612 5.989425 7.754260 6.865815 4.444628 19 C 6.855702 5.240295 5.255676 14.236509 3.867899 20 C 6.839809 4.733159 5.278848 13.590112 3.844845 21 C 6.058147 2.198942 1.324473 12.296495 3.606687 22 C 2.315172 6.471043 7.940649 7.774611 4.816445 23 C 7.399809 5.388299 5.502415 14.509309 4.332995 24 C 2.454827 6.710394 8.605256 5.395752 5.557500 25 C 6.398168 1.323693 1.353545 11.752713 4.127464 26 C 3.746104 7.844102 9.620881 4.833157 6.830046 27 C 2.830774 6.578305 8.656221 4.833733 5.641961 28 C 4.880664 8.714300 10.557616 3.511189 7.934390 29 C 4.216428 7.589492 9.682793 3.511438 6.933395 30 C 5.073957 8.604846 10.590784 2.591975 7.984590 31 C 6.468516 9.740791 11.732041 1.163403 9.303490 32 H 3.329300 4.966680 6.102427 10.940453 2.143384 33 H 2.968733 2.734496 4.159890 9.481120 2.160950 34 H 4.073034 3.303544 3.919835 11.137662 2.194402 35 H 2.799426 5.293303 7.178514 9.319615 2.833969 36 H 4.064471 5.510479 6.986909 11.066659 2.768335 37 H 3.257086 6.387254 7.988587 10.134657 3.502392 38 H 3.793041 1.917693 4.052203 9.744832 1.934180 39 H 5.279634 3.545859 4.959923 11.538308 2.710563 40 H 7.586499 6.078244 5.814404 15.074205 4.730544 41 H 7.581766 5.306427 5.862093 14.000441 4.714285 42 H 6.411701 3.228129 2.153186 12.902543 4.016872 43 H 3.359291 7.332824 8.684256 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912631 4.961054 45 H 4.111195 8.214966 9.827240 5.633539 7.107920 46 H 2.449448 5.890297 8.050089 5.652385 4.881773 47 H 5.847229 9.636940 11.397925 3.494361 8.904531 48 H 4.844671 7.767332 9.924283 3.495017 7.272352 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688991 8.337943 6.626008 4.732208 27 C 5.223898 5.877186 7.086941 5.359095 4.123814 28 C 7.366372 7.826521 9.445901 7.698092 5.979929 29 C 6.586788 7.142407 8.357144 6.633826 5.509512 30 C 7.548998 8.030345 9.460031 7.706645 6.310261 31 C 8.923411 9.354757 10.760560 9.011843 7.720642 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943600 6.408219 5.626191 43 H 4.947976 5.465541 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835310 8.594922 6.947810 4.863973 46 H 4.570996 5.313893 6.256707 4.578281 3.716737 47 H 8.305869 8.710981 10.422555 8.681291 6.876334 48 H 7.049163 7.596735 8.616385 6.950443 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782010 4.309086 6.827794 4.543889 4.997726 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912314 4.342185 7.250771 5.585273 5.076637 26 C 9.127106 9.158258 2.511239 10.494063 10.524943 27 C 8.141653 7.607451 2.482774 9.440374 8.975647 28 C 10.326687 10.156568 3.780616 11.685560 11.535629 29 C 9.463132 8.776823 3.762801 10.745054 10.134842 30 C 10.483379 9.991463 4.273868 11.805611 11.364484 31 C 11.830073 11.210602 5.702421 13.137779 12.573776 32 H 2.737820 3.858823 4.307628 3.969752 4.826325 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798577 4.169404 5.116594 35 H 4.550985 3.846258 4.098336 5.569161 4.994359 36 H 3.348040 3.009737 5.347772 4.130039 3.849012 37 H 4.528147 4.636827 4.296965 5.490142 5.579955 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803173 7.102694 4.405637 5.371487 43 H 7.581469 8.341007 2.220580 8.923392 9.593665 44 H 5.798614 4.892380 7.953320 6.368241 5.533440 45 H 9.240198 9.540832 2.745885 10.611497 10.883337 46 H 7.392136 6.661570 2.670899 8.643587 8.015167 47 H 11.250884 11.180218 4.655769 12.619482 12.558921 48 H 9.811387 8.868665 4.630109 11.037422 10.191866 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823622 2.538608 9.812087 0.000000 25 C 2.091004 7.662913 5.632883 7.947034 0.000000 26 C 8.830077 3.025596 11.106152 1.403782 9.024599 27 C 8.033564 3.778126 9.784113 1.403217 7.808583 28 C 9.876271 4.409581 12.213754 2.425957 9.857684 29 C 9.168175 4.960033 11.019561 2.426841 8.752793 30 C 10.034847 5.219181 12.180251 2.803777 9.738269 31 C 11.263764 6.624105 13.452009 4.232348 10.818152 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198200 3.824870 6.132031 4.664010 3.871290 34 H 2.646796 4.614958 5.108078 6.065505 4.137734 35 H 6.410641 4.871329 5.727626 4.901478 6.527761 36 H 6.153627 5.781523 4.316186 6.398551 6.582317 37 H 7.009715 4.634091 5.932931 5.355602 7.593208 38 H 3.677139 5.671149 5.124484 5.635216 3.138936 39 H 4.687769 7.285969 3.372922 7.434891 4.276763 40 H 5.058225 8.515226 2.162735 9.990025 6.336396 41 H 5.779351 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945167 5.175810 8.213255 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471456 44 H 3.136753 8.480562 6.223361 8.508586 1.081491 45 H 8.948282 2.727844 11.342772 2.165836 9.368841 46 H 7.467798 4.044525 8.888553 2.147345 7.142415 47 H 10.706122 5.068220 13.198765 3.408811 10.746308 48 H 9.523133 5.902198 11.179712 3.409988 8.888014 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708895 5.020593 6.821940 6.255241 7.063168 34 H 7.066270 6.558274 8.293717 7.864123 8.652194 35 H 6.255151 4.669629 7.192835 5.859462 7.028252 36 H 7.706674 6.350820 8.763926 7.593293 8.719445 37 H 6.541379 5.516124 7.632998 6.770998 7.737946 38 H 6.935034 5.329303 7.797757 6.404616 7.571081 39 H 8.812802 7.054090 9.703375 8.131131 9.404824 40 H 11.149470 10.262004 12.389700 11.594128 12.599190 41 H 11.223878 9.516799 12.161595 10.598433 11.881929 42 H 9.152436 8.580860 10.278419 9.771178 10.565851 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583573 8.222375 10.304540 9.046115 10.061677 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382971 3.251867 0.000000 34 H 10.015387 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854831 4.877627 1.774130 38 H 8.740976 4.034335 2.601023 3.460932 3.492713 39 H 10.555320 4.319344 4.530198 4.581150 3.546233 40 H 13.958039 4.494155 6.149627 4.650795 6.438177 41 H 13.028374 5.806305 6.602088 6.116052 5.556433 42 H 11.840587 4.914941 3.580305 2.546705 6.846373 43 H 6.634977 5.143112 4.667219 5.397808 5.926897 44 H 11.045018 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867834 7.052013 6.736322 46 H 4.596554 5.573831 4.583437 6.086207 3.783265 47 H 2.676188 8.956407 7.685634 9.113504 8.221656 48 H 2.676179 8.048936 6.776273 8.410567 6.060072 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508446 5.357779 4.701720 43 H 6.815415 5.592395 6.667607 8.347274 9.354872 44 H 7.266354 8.338939 3.662966 4.661075 7.154616 45 H 8.031789 6.782185 7.433330 9.307397 11.178181 46 H 5.501022 4.869563 4.466239 6.052948 9.516963 47 H 9.758065 8.562480 8.810646 10.753760 13.285685 48 H 7.826466 7.161965 6.521057 8.117814 11.943936 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610392 0.000000 44 H 5.807100 4.167826 9.291374 0.000000 45 H 11.654811 9.148486 2.249661 10.009546 0.000000 46 H 8.508386 8.075596 4.798840 7.532999 4.298456 47 H 13.207274 11.061211 4.700574 11.198705 2.451503 48 H 10.550659 10.212763 6.348173 9.066569 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011655647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3059 1964. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000464 -0.000003163 -0.000002113 2 9 0.000000309 -0.000002317 -0.000000769 3 9 -0.000000171 0.000001415 -0.000000219 4 8 -0.000000198 0.000001480 0.000000605 5 7 0.000000006 -0.000001005 0.000002905 6 7 0.000000054 -0.000000257 -0.000001363 7 7 -0.000000182 0.000000367 0.000003788 8 7 -0.000000084 -0.000001100 0.000005275 9 7 -0.000000242 0.000002449 -0.000000046 10 6 -0.000000011 0.000000081 0.000000079 11 6 0.000000123 -0.000000387 -0.000001672 12 6 0.000000113 -0.000001353 0.000001315 13 6 -0.000000066 0.000000409 0.000000016 14 6 -0.000000026 0.000001095 -0.000002855 15 6 0.000000181 -0.000001030 -0.000001660 16 6 0.000000128 -0.000000773 -0.000000427 17 6 -0.000000252 0.000001986 0.000000340 18 6 0.000000196 -0.000001209 -0.000001454 19 6 0.000000074 -0.000000481 -0.000000497 20 6 -0.000000284 0.000002350 0.000000269 21 6 0.000000087 -0.000001880 0.000003853 22 6 0.000000408 -0.000002803 -0.000001836 23 6 -0.000000132 0.000001097 -0.000000136 24 6 0.000000095 -0.000000450 -0.000001158 25 6 -0.000000204 0.000000210 0.000005121 26 6 0.000000277 -0.000001346 -0.000001272 27 6 -0.000000098 0.000001245 -0.000000789 28 6 0.000000126 -0.000000597 -0.000001121 29 6 -0.000000096 0.000001992 -0.000000378 30 6 -0.000000023 0.000001082 -0.000000612 31 6 -0.000000467 0.000001730 -0.000000145 32 1 0.000000241 -0.000001351 -0.000002132 33 1 0.000000120 -0.000001496 0.000001436 34 1 0.000000266 -0.000002501 0.000000880 35 1 -0.000000158 0.000002069 -0.000002443 36 1 -0.000000076 0.000001575 -0.000002909 37 1 0.000000070 0.000000720 -0.000004104 38 1 -0.000000252 0.000001542 0.000001799 39 1 -0.000000378 0.000002941 0.000000654 40 1 0.000000207 -0.000001452 -0.000000817 41 1 -0.000000450 0.000003569 0.000000529 42 1 0.000000236 -0.000003031 0.000003442 43 1 0.000000532 -0.000003810 -0.000002017 44 1 -0.000000378 0.000001197 0.000006076 45 1 0.000000376 -0.000002667 -0.000001605 46 1 -0.000000224 0.000001941 -0.000000647 47 1 0.000000175 -0.000001357 -0.000001087 48 1 -0.000000411 0.000003273 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000027 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 90 DE= -2.73D-11 DEPred=-6.31D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00057 0.00188 0.00322 0.00346 0.00499 Eigenvalues --- 0.00550 0.00980 0.01139 0.01392 0.01498 Eigenvalues --- 0.01793 0.01833 0.01963 0.02042 0.02066 Eigenvalues --- 0.02128 0.02143 0.02155 0.02165 0.02174 Eigenvalues --- 0.02188 0.02191 0.02203 0.02227 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02283 0.02443 Eigenvalues --- 0.02504 0.02621 0.02922 0.02984 0.03861 Eigenvalues --- 0.04810 0.04919 0.05229 0.05575 0.05602 Eigenvalues --- 0.05688 0.05839 0.06086 0.06339 0.06691 Eigenvalues --- 0.07194 0.08006 0.08882 0.09345 0.12320 Eigenvalues --- 0.13479 0.14789 0.15267 0.15954 0.15989 Eigenvalues --- 0.16003 0.16005 0.16016 0.16020 0.16041 Eigenvalues --- 0.16066 0.16112 0.16506 0.16769 0.17404 Eigenvalues --- 0.17983 0.18631 0.19851 0.21034 0.22146 Eigenvalues --- 0.22602 0.22769 0.23031 0.23674 0.24135 Eigenvalues --- 0.24201 0.24275 0.24729 0.24953 0.25061 Eigenvalues --- 0.25102 0.25783 0.25851 0.26536 0.27129 Eigenvalues --- 0.27824 0.28569 0.29431 0.30412 0.31660 Eigenvalues --- 0.32401 0.33311 0.34137 0.34448 0.34510 Eigenvalues --- 0.34542 0.34607 0.34785 0.34879 0.35233 Eigenvalues --- 0.35404 0.35459 0.35492 0.35509 0.35520 Eigenvalues --- 0.35564 0.35650 0.35911 0.36127 0.36387 Eigenvalues --- 0.38367 0.40983 0.41365 0.42273 0.42726 Eigenvalues --- 0.42981 0.43937 0.44341 0.45552 0.46454 Eigenvalues --- 0.46697 0.46953 0.47230 0.47606 0.47940 Eigenvalues --- 0.48065 0.48774 0.50010 0.50758 0.51989 Eigenvalues --- 0.53087 0.54912 0.56130 0.57083 0.61059 Eigenvalues --- 0.64442 0.67334 1.27293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.38790922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39658 0.60342 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 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11818 0.00000 0.00001 0.00000 0.00002 -3.11816 D90 0.02376 0.00000 0.00001 0.00000 0.00002 0.02378 D91 0.02250 0.00000 0.00001 0.00000 0.00002 0.02252 D92 -3.11875 0.00000 0.00001 0.00000 0.00002 -3.11873 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.295367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714517 2.562698 2 9 0 -3.569186 -1.142761 1.731909 3 9 0 -7.010345 -1.112179 -1.438199 4 8 0 -0.873559 0.290269 -1.258484 5 7 0 -2.130711 2.040710 0.730745 6 7 0 1.550276 -1.017724 0.229860 7 7 0 -1.823374 2.743140 -0.382148 8 7 0 -3.484780 3.761557 0.751150 9 7 0 8.660959 0.929678 -1.670674 10 6 0 -1.561302 -0.209816 -0.138802 11 6 0 -0.886715 -1.562266 0.256173 12 6 0 -1.438143 0.801592 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513699 -0.940736 15 6 0 0.478423 -1.383337 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242483 -1.770090 18 6 0 2.652168 -0.968560 1.055227 19 6 0 -5.304170 -1.134881 0.170777 20 6 0 -4.851004 -0.456607 -2.113591 21 6 0 -3.122143 2.659646 1.390300 22 6 0 2.404217 -1.316042 2.361012 23 6 0 -5.722418 -0.899782 -1.130726 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665697 3.762723 -0.326434 26 6 0 5.113810 -0.522486 1.273534 27 6 0 4.033861 -0.212298 -0.863929 28 6 0 6.325764 -0.139218 0.723646 29 6 0 5.240868 0.172599 -1.425713 30 6 0 6.396817 0.211580 -0.633210 31 6 0 7.644689 0.607348 -1.205048 32 1 0 -1.527031 -2.012006 1.020952 33 1 0 -0.380152 1.026614 1.182496 34 1 0 -1.859322 0.401280 1.947617 35 1 0 -0.152186 -2.100517 -1.710751 36 1 0 -1.796841 -2.677964 -1.370246 37 1 0 -0.403921 -3.479713 -0.623560 38 1 0 -1.072262 1.245530 -1.315179 39 1 0 -2.815625 0.095719 -2.522177 40 1 0 -5.989074 -1.482683 0.934836 41 1 0 -5.210879 -0.286118 -3.121964 42 1 0 -3.535533 2.282942 2.315545 43 1 0 3.087328 -1.361053 3.197085 44 1 0 -2.680003 4.529053 -1.089427 45 1 0 5.080901 -0.791510 2.324004 46 1 0 3.135421 -0.243989 -1.469682 47 1 0 7.219378 -0.110134 1.337846 48 1 0 5.294577 0.443814 -2.474758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075918 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130653 4.811920 7 N 5.930667 4.755767 6.548541 2.772488 1.351441 8 N 7.156479 5.002134 6.401262 4.786120 2.189802 9 N 9.352683 12.862699 15.805473 9.564819 11.111316 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672593 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980078 4.400983 5.660117 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959274 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140506 5.872915 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641545 11.141222 5.201011 6.619004 25 C 7.072800 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717183 12.437700 6.551357 7.703745 27 C 4.977178 8.087674 11.095678 4.948840 6.754331 28 C 6.077503 9.996685 13.545184 7.479542 8.732932 29 C 6.294682 9.450810 12.318402 6.117845 7.904450 30 C 6.767070 10.331952 13.496382 7.297638 8.827504 31 C 8.191640 11.723464 14.757410 8.524315 10.067784 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944198 6.934367 2.537869 5.198580 36 H 4.784385 3.888627 5.443980 3.110521 5.176052 37 H 3.821409 4.585683 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755747 5.453891 42 H 5.866809 3.475227 6.139361 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699460 44 H 8.005961 6.396878 7.120182 4.610760 3.131548 45 H 4.433124 8.677439 12.667092 7.032784 7.909949 46 H 4.909745 7.483965 10.182893 4.049933 6.147673 47 H 6.775522 10.845032 14.532568 8.508636 9.613474 48 H 7.118557 9.938790 12.446151 6.288783 8.243799 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717750 12.704477 0.000000 10 C 3.235822 2.974533 4.501509 10.399024 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588008 2.428959 3.609080 10.453626 1.547259 13 C 4.676164 3.424827 4.416698 11.841528 1.535095 14 C 3.026058 5.383570 7.029998 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317761 4.702992 12.939792 2.577683 17 C 5.504729 3.703608 4.731827 12.236997 2.548759 18 C 1.377612 5.989427 7.754263 6.865815 4.444629 19 C 6.855701 5.240297 5.255675 14.236508 3.867899 20 C 6.839809 4.733162 5.278846 13.590110 3.844845 21 C 6.058149 2.198942 1.324473 12.296497 3.606686 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502414 14.509307 4.332995 24 C 2.454827 6.710395 8.605259 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752713 4.127464 26 C 3.746104 7.844114 9.620897 4.833157 6.830050 27 C 2.830774 6.578293 8.656210 4.833733 5.641957 28 C 4.880664 8.714310 10.557630 3.511189 7.934394 29 C 4.216428 7.589481 9.682783 3.511438 6.933390 30 C 5.073957 8.604845 10.590786 2.591975 7.984590 31 C 6.468516 9.740790 11.732043 1.163403 9.303490 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159891 9.481121 2.160950 34 H 4.073036 3.303543 3.919835 11.137663 2.194402 35 H 2.799426 5.293304 7.178513 9.319614 2.833969 36 H 4.064471 5.510481 6.986908 11.066658 2.768336 37 H 3.257084 6.387255 7.988586 10.134654 3.502392 38 H 3.793041 1.917694 4.052203 9.744830 1.934180 39 H 5.279635 3.545860 4.959920 11.538306 2.710563 40 H 7.586499 6.078246 5.814403 15.074204 4.730544 41 H 7.581766 5.306429 5.862090 14.000439 4.714285 42 H 6.411703 3.228129 2.153186 12.902546 4.016871 43 H 3.359291 7.332824 8.684258 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912630 4.961053 45 H 4.111195 8.214987 9.827267 5.633539 7.107928 46 H 2.449448 5.890273 8.050065 5.652385 4.881764 47 H 5.847228 9.636956 11.397947 3.494361 8.904537 48 H 4.844671 7.767312 9.924263 3.495017 7.272345 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583403 7.054603 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689001 8.337946 6.626003 4.732208 27 C 5.223898 5.877179 7.086937 5.359098 4.123814 28 C 7.366372 7.826529 9.445904 7.698088 5.979929 29 C 6.586787 7.142401 8.357141 6.633829 5.509511 30 C 7.548997 8.030346 9.460031 7.706644 6.310261 31 C 8.923410 9.354758 10.760559 9.011842 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835326 8.594929 6.947802 4.863973 46 H 4.570996 5.313877 6.256699 4.578290 3.716736 47 H 8.305868 8.710993 10.422560 8.681285 6.876334 48 H 7.049163 7.596724 8.616378 6.950448 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309084 6.827797 4.543887 4.997724 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912315 4.342185 7.250773 5.585274 5.076637 26 C 9.127109 9.158261 2.511240 10.494066 10.524945 27 C 8.141650 7.607447 2.482774 9.440371 8.975643 28 C 10.326689 10.156570 3.780616 11.685562 11.535631 29 C 9.463129 8.776819 3.762801 10.745051 10.134839 30 C 10.483378 9.991462 4.273868 11.805611 11.364483 31 C 11.830072 11.210601 5.702421 13.137778 12.573774 32 H 2.737820 3.858823 4.307628 3.969751 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579956 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803170 7.102698 4.405635 5.371483 43 H 7.581469 8.341008 2.220580 8.923393 9.593665 44 H 5.798614 4.892380 7.953321 6.368242 5.533440 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392130 6.661562 2.670899 8.643581 8.015161 47 H 11.250888 11.180222 4.655769 12.619486 12.558924 48 H 9.811381 8.868659 4.630109 11.037416 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823625 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632884 7.947036 0.000000 26 C 8.830092 3.025597 11.106154 1.403782 9.024614 27 C 8.033555 3.778126 9.784110 1.403217 7.808571 28 C 9.876284 4.409582 12.213756 2.425957 9.857696 29 C 9.168167 4.960033 11.019558 2.426841 8.752781 30 C 10.034850 5.219181 12.180250 2.803777 9.738269 31 C 11.263766 6.624105 13.452008 4.232348 10.818153 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664012 3.871290 34 H 2.646796 4.614961 5.108078 6.065507 4.137734 35 H 6.410640 4.871330 5.727624 4.901478 6.527761 36 H 6.153626 5.781523 4.316185 6.398550 6.582317 37 H 7.009714 4.634089 5.932931 5.355599 7.593208 38 H 3.677139 5.671149 5.124484 5.635217 3.138935 39 H 4.687767 7.285970 3.372922 7.434891 4.276762 40 H 5.058224 8.515226 2.162735 9.990025 6.336397 41 H 5.779349 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945170 5.175807 8.213259 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471456 44 H 3.136752 8.480563 6.223362 8.508588 1.081491 45 H 8.948307 2.727845 11.342776 2.165836 9.368865 46 H 7.467777 4.044524 8.888547 2.147345 7.142389 47 H 10.706142 5.068221 13.198768 3.408811 10.746328 48 H 9.523117 5.902198 11.179707 3.409988 8.887993 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708907 5.020585 6.821950 6.255235 7.063170 34 H 7.066280 6.558268 8.293725 7.864118 8.652195 35 H 6.255146 4.669633 7.192831 5.859466 7.028252 36 H 7.706670 6.350823 8.763922 7.593296 8.719444 37 H 6.541369 5.516130 7.632989 6.771003 7.737943 38 H 6.935042 5.329295 7.797763 6.404608 7.571081 39 H 8.812805 7.054085 9.703378 8.131127 9.404823 40 H 11.149472 10.262001 12.389702 11.594125 12.599189 41 H 11.223880 9.516796 12.161596 10.598430 11.881927 42 H 9.152451 8.580852 10.278432 9.771171 10.565854 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583588 8.222362 10.304553 9.046102 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382972 3.251867 0.000000 34 H 10.015388 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716715 4.527014 1.776029 37 H 9.045569 2.473856 4.854831 4.877628 1.774130 38 H 8.740975 4.034335 2.601023 3.460933 3.492713 39 H 10.555319 4.319345 4.530199 4.581150 3.546233 40 H 13.958038 4.494154 6.149627 4.650794 6.438176 41 H 13.028372 5.806305 6.602088 6.116052 5.556432 42 H 11.840590 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667220 5.397809 5.926898 44 H 11.045017 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867853 7.052029 6.736315 46 H 4.596554 5.573832 4.583419 6.086194 3.783275 47 H 2.676188 8.956406 7.685648 9.113516 8.221650 48 H 2.676179 8.048936 6.776260 8.410557 6.060078 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357776 4.701718 43 H 6.815415 5.592394 6.667607 8.347275 9.354872 44 H 7.266355 8.338939 3.662966 4.661075 7.154618 45 H 8.031782 6.782171 7.433343 9.307403 11.178186 46 H 5.501030 4.869576 4.466221 6.052940 9.516957 47 H 9.758060 8.562469 8.810656 10.753764 13.285688 48 H 7.826471 7.161974 6.521043 8.117807 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807100 4.167826 9.291374 0.000000 45 H 11.654815 9.148511 2.249663 10.009571 0.000000 46 H 8.508380 8.075577 4.798840 7.532972 4.298456 47 H 13.207277 11.061231 4.700575 11.198725 2.451503 48 H 10.550653 10.212749 6.348172 9.066545 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011463038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2423 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000444 -0.000003028 -0.000002104 2 9 0.000000292 -0.000002323 -0.000000781 3 9 -0.000000169 0.000001414 -0.000000213 4 8 -0.000000217 0.000001496 0.000000608 5 7 0.000000029 -0.000001054 0.000002995 6 7 0.000000098 -0.000000143 -0.000001394 7 7 -0.000000256 0.000000297 0.000003706 8 7 -0.000000075 -0.000001128 0.000005192 9 7 -0.000000285 0.000002440 -0.000000024 10 6 -0.000000032 0.000000072 0.000000102 11 6 0.000000097 -0.000000366 -0.000001667 12 6 0.000000118 -0.000001327 0.000001304 13 6 -0.000000053 0.000000430 -0.000000050 14 6 -0.000000019 0.000001098 -0.000002866 15 6 0.000000193 -0.000001219 -0.000001628 16 6 0.000000097 -0.000000779 -0.000000375 17 6 -0.000000217 0.000001984 0.000000385 18 6 0.000000188 -0.000001181 -0.000001456 19 6 0.000000118 -0.000000485 -0.000000452 20 6 -0.000000311 0.000002347 0.000000262 21 6 0.000000116 -0.000001908 0.000003846 22 6 0.000000416 -0.000002889 -0.000001881 23 6 -0.000000122 0.000001108 -0.000000185 24 6 0.000000101 -0.000000432 -0.000001170 25 6 -0.000000196 0.000000371 0.000005172 26 6 0.000000176 -0.000001360 -0.000001283 27 6 -0.000000114 0.000001225 -0.000000739 28 6 0.000000117 -0.000000610 -0.000000985 29 6 -0.000000233 0.000001961 -0.000000442 30 6 -0.000000091 0.000001054 -0.000000582 31 6 -0.000000204 0.000001804 -0.000000264 32 1 0.000000254 -0.000001349 -0.000002134 33 1 0.000000128 -0.000001496 0.000001437 34 1 0.000000276 -0.000002518 0.000000885 35 1 -0.000000155 0.000002073 -0.000002444 36 1 -0.000000082 0.000001580 -0.000002912 37 1 0.000000067 0.000000724 -0.000004095 38 1 -0.000000241 0.000001526 0.000001818 39 1 -0.000000379 0.000002944 0.000000642 40 1 0.000000193 -0.000001454 -0.000000833 41 1 -0.000000452 0.000003570 0.000000539 42 1 0.000000228 -0.000003046 0.000003449 43 1 0.000000536 -0.000003823 -0.000002009 44 1 -0.000000369 0.000001182 0.000006079 45 1 0.000000384 -0.000002638 -0.000001606 46 1 -0.000000208 0.000001923 -0.000000637 47 1 0.000000205 -0.000001329 -0.000001087 48 1 -0.000000388 0.000003260 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000014 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 91 DE= 4.77D-11 DEPred=-5.30D-12 R=-9.02D+00 Trust test=-9.02D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00234 0.00300 0.00360 0.00477 Eigenvalues --- 0.00526 0.00987 0.01138 0.01389 0.01499 Eigenvalues --- 0.01793 0.01845 0.01966 0.02042 0.02066 Eigenvalues --- 0.02128 0.02143 0.02154 0.02166 0.02175 Eigenvalues --- 0.02188 0.02193 0.02202 0.02228 0.02231 Eigenvalues --- 0.02238 0.02261 0.02267 0.02282 0.02446 Eigenvalues --- 0.02504 0.02620 0.02884 0.02988 0.03868 Eigenvalues --- 0.04814 0.04923 0.05294 0.05581 0.05601 Eigenvalues --- 0.05691 0.05850 0.06079 0.06332 0.06714 Eigenvalues --- 0.07198 0.08043 0.08871 0.09324 0.12281 Eigenvalues --- 0.13451 0.14567 0.15276 0.15951 0.15988 Eigenvalues --- 0.16003 0.16005 0.16014 0.16020 0.16043 Eigenvalues --- 0.16065 0.16112 0.16474 0.16903 0.17402 Eigenvalues --- 0.17978 0.18679 0.20001 0.20982 0.22130 Eigenvalues --- 0.22597 0.22725 0.23083 0.23644 0.24064 Eigenvalues --- 0.24200 0.24297 0.24716 0.24955 0.25066 Eigenvalues --- 0.25091 0.25793 0.25865 0.26564 0.27175 Eigenvalues --- 0.27876 0.28598 0.29422 0.30439 0.31667 Eigenvalues --- 0.32463 0.33505 0.33831 0.34446 0.34500 Eigenvalues --- 0.34536 0.34622 0.34819 0.34882 0.35220 Eigenvalues --- 0.35404 0.35458 0.35465 0.35505 0.35526 Eigenvalues --- 0.35554 0.35632 0.35925 0.36126 0.36397 Eigenvalues --- 0.38356 0.41049 0.41355 0.42296 0.42642 Eigenvalues --- 0.43005 0.43835 0.44417 0.45392 0.46378 Eigenvalues --- 0.46487 0.46971 0.47164 0.47605 0.47881 Eigenvalues --- 0.47969 0.48666 0.50126 0.50785 0.51987 Eigenvalues --- 0.52985 0.54847 0.56114 0.57091 0.61109 Eigenvalues --- 0.64481 0.66919 1.27478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.26020169D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80184 0.19816 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 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1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 0.00000 -0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 0.00000 -0.00000 0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 -0.00000 -0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.904699D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714520 2.562697 2 9 0 -3.569187 -1.142760 1.731909 3 9 0 -7.010346 -1.112176 -1.438198 4 8 0 -0.873559 0.290266 -1.258484 5 7 0 -2.130709 2.040710 0.730745 6 7 0 1.550275 -1.017724 0.229859 7 7 0 -1.823372 2.743138 -0.382149 8 7 0 -3.484774 3.761559 0.751151 9 7 0 8.660957 0.929683 -1.670673 10 6 0 -1.561302 -0.209817 -0.138802 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438142 0.801590 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940736 15 6 0 0.478422 -1.383340 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242484 -1.770089 18 6 0 2.652167 -0.968561 1.055226 19 6 0 -5.304171 -1.134879 0.170778 20 6 0 -4.851004 -0.456607 -2.113590 21 6 0 -3.122138 2.659647 1.390301 22 6 0 2.404217 -1.316046 2.361011 23 6 0 -5.722419 -0.899780 -1.130726 24 6 0 3.948875 -0.565543 0.491436 25 6 0 -2.665693 3.762724 -0.326434 26 6 0 5.113808 -0.522483 1.273535 27 6 0 4.033861 -0.212300 -0.863929 28 6 0 6.325761 -0.139213 0.723647 29 6 0 5.240867 0.172599 -1.425713 30 6 0 6.396815 0.211583 -0.633210 31 6 0 7.644688 0.607352 -1.205047 32 1 0 -1.527032 -2.012007 1.020952 33 1 0 -0.380150 1.026612 1.182496 34 1 0 -1.859321 0.401279 1.947616 35 1 0 -0.152187 -2.100519 -1.710751 36 1 0 -1.796843 -2.677964 -1.370246 37 1 0 -0.403924 -3.479715 -0.623560 38 1 0 -1.072260 1.245528 -1.315178 39 1 0 -2.815624 0.095717 -2.522177 40 1 0 -5.989075 -1.482681 0.934836 41 1 0 -5.210879 -0.286118 -3.121964 42 1 0 -3.535529 2.282944 2.315546 43 1 0 3.087329 -1.361059 3.197084 44 1 0 -2.679998 4.529053 -1.089427 45 1 0 5.080898 -0.791504 2.324005 46 1 0 3.135421 -0.243992 -1.469683 47 1 0 7.219376 -0.110126 1.337848 48 1 0 5.294576 0.443812 -2.474758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075919 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130651 4.811917 7 N 5.930667 4.755766 6.548540 2.772487 1.351442 8 N 7.156479 5.002135 6.401265 4.786121 2.189802 9 N 9.352683 12.862698 15.805472 9.564818 11.111311 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400982 5.660115 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959275 3.843807 6.111073 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140506 5.872915 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641545 11.141221 5.201009 6.619000 25 C 7.072800 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717182 12.437699 6.551355 7.703740 27 C 4.977178 8.087674 11.095677 4.948840 6.754329 28 C 6.077503 9.996685 13.545183 7.479540 8.732927 29 C 6.294682 9.450810 12.318402 6.117844 7.904447 30 C 6.767069 10.331952 13.496381 7.297636 8.827500 31 C 8.191640 11.723463 14.757409 8.524314 10.067780 32 H 2.767165 2.330547 6.076500 3.305045 4.107695 33 H 3.270994 3.895894 7.443248 2.596929 2.072904 34 H 3.416334 2.313921 6.347231 3.356059 2.059650 35 H 4.384975 4.944199 6.934367 2.537869 5.198579 36 H 4.784385 3.888627 5.443980 3.110520 5.176052 37 H 3.821409 4.585683 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475229 6.139364 4.881654 2.131617 43 H 2.446111 6.819354 11.113542 6.186081 6.699461 44 H 8.005961 6.396879 7.120183 4.610760 3.131548 45 H 4.433124 8.677438 12.667091 7.032782 7.909943 46 H 4.909745 7.483966 10.182893 4.049932 6.147672 47 H 6.775522 10.845031 14.532567 8.508634 9.613467 48 H 7.118557 9.938791 12.446150 6.288783 8.243797 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613555 10.717745 12.704469 0.000000 10 C 3.235821 2.974532 4.501510 10.399023 0.000000 11 C 2.497226 4.452111 5.944581 10.053885 1.562112 12 C 3.588006 2.428959 3.609080 10.453623 1.547259 13 C 4.676163 3.424826 4.416700 11.841527 1.535095 14 C 3.026059 5.383569 7.029999 10.099503 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702994 12.939791 2.577683 17 C 5.504728 3.703607 4.731829 12.236996 2.548759 18 C 1.377612 5.989424 7.754260 6.865815 4.444628 19 C 6.855701 5.240296 5.255677 14.236507 3.867899 20 C 6.839808 4.733160 5.278849 13.590109 3.844845 21 C 6.058146 2.198941 1.324473 12.296490 3.606687 22 C 2.315172 6.471044 7.940651 7.774610 4.816446 23 C 7.399809 5.388300 5.502417 14.509306 4.332995 24 C 2.454827 6.710392 8.605254 5.395751 5.557499 25 C 6.398166 1.323693 1.353545 11.752705 4.127465 26 C 3.746104 7.844109 9.620890 4.833157 6.830048 27 C 2.830774 6.578290 8.656206 4.833733 5.641956 28 C 4.880664 8.714305 10.557622 3.511189 7.934392 29 C 4.216428 7.589478 9.682778 3.511438 6.933390 30 C 5.073957 8.604841 10.590779 2.591975 7.984588 31 C 6.468516 9.740785 11.732035 1.163403 9.303488 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968731 2.734495 4.159890 9.481117 2.160950 34 H 4.073034 3.303544 3.919835 11.137660 2.194401 35 H 2.799426 5.293303 7.178514 9.319615 2.833969 36 H 4.064471 5.510479 6.986909 11.066659 2.768336 37 H 3.257087 6.387254 7.988587 10.134658 3.502392 38 H 3.793039 1.917693 4.052203 9.744827 1.934180 39 H 5.279633 3.545859 4.959922 11.538304 2.710562 40 H 7.586499 6.078246 5.814405 15.074203 4.730544 41 H 7.581765 5.306427 5.862093 14.000437 4.714285 42 H 6.411700 3.228129 2.153186 12.902539 4.016871 43 H 3.359291 7.332825 8.684258 7.746476 5.836374 44 H 7.099469 2.103222 2.150451 11.912622 4.961054 45 H 4.111195 8.214981 9.827258 5.633539 7.107926 46 H 2.449448 5.890272 8.050064 5.652385 4.881764 47 H 5.847228 9.636949 11.397938 3.494361 8.904535 48 H 4.844671 7.767310 9.924259 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583401 7.054602 5.333735 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688997 8.337945 6.626005 4.732208 27 C 5.223898 5.877177 7.086937 5.359099 4.123814 28 C 7.366372 7.826525 9.445902 7.698089 5.979929 29 C 6.586788 7.142399 8.357140 6.633830 5.509512 30 C 7.548997 8.030343 9.460030 7.706645 6.310261 31 C 8.923410 9.354754 10.760558 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787251 3.751533 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103223 2.873557 3.943600 6.408218 5.626191 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835322 8.594927 6.947803 4.863973 46 H 4.570996 5.313877 6.256699 4.578290 3.716736 47 H 8.305868 8.710988 10.422558 8.681287 6.876334 48 H 7.049163 7.596723 8.616378 6.950449 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309086 6.827794 4.543890 4.997726 22 C 6.662683 7.301188 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809831 1.470284 9.276089 9.178012 25 C 4.912316 4.342186 7.250770 5.585275 5.076639 26 C 9.127108 9.158259 2.511239 10.494065 10.524944 27 C 8.141650 7.607447 2.482774 9.440371 8.975643 28 C 10.326688 10.156568 3.780616 11.685561 11.535629 29 C 9.463128 8.776818 3.762801 10.745050 10.134838 30 C 10.483378 9.991460 4.273868 11.805610 11.364481 31 C 11.830072 11.210600 5.702421 13.137777 12.573773 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893271 4.122076 4.798578 4.169404 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994358 36 H 3.348039 3.009737 5.347772 4.130038 3.849012 37 H 4.528146 4.636827 4.296965 5.490141 5.579955 38 H 4.022974 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715226 4.803172 7.102695 4.405638 5.371486 43 H 7.581470 8.341008 2.220580 8.923393 9.593666 44 H 5.798615 4.892381 7.953318 6.368243 5.533442 45 H 9.240203 9.540836 2.745885 10.611501 10.883340 46 H 7.392130 6.661562 2.670899 8.643581 8.015161 47 H 11.250887 11.180220 4.655769 12.619484 12.558923 48 H 9.811381 8.868658 4.630109 11.037416 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078046 8.854813 0.000000 24 C 7.823621 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632885 7.947031 0.000000 26 C 8.830085 3.025596 11.106153 1.403782 9.024607 27 C 8.033552 3.778126 9.784109 1.403217 7.808568 28 C 9.876277 4.409581 12.213755 2.425957 9.857689 29 C 9.168163 4.960033 11.019558 2.426841 8.752777 30 C 10.034844 5.219181 12.180249 2.803777 9.738263 31 C 11.263760 6.624105 13.452007 4.232348 10.818146 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198200 3.824872 6.132031 4.664009 3.871289 34 H 2.646797 4.614961 5.108078 6.065505 4.137735 35 H 6.410641 4.871329 5.727625 4.901478 6.527761 36 H 6.153627 5.781523 4.316185 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355602 7.593208 38 H 3.677139 5.671149 5.124484 5.635214 3.138935 39 H 4.687768 7.285969 3.372922 7.434889 4.276763 40 H 5.058226 8.515227 2.162735 9.990025 6.336398 41 H 5.779351 9.439992 2.145526 9.850676 5.539501 42 H 1.081145 6.945170 5.175810 8.213255 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471457 44 H 3.136753 8.480563 6.223364 8.508583 1.081491 45 H 8.948299 2.727844 11.342775 2.165836 9.368857 46 H 7.467776 4.044524 8.888547 2.147345 7.142388 47 H 10.706134 5.068220 13.198767 3.408811 10.746319 48 H 9.523113 5.902198 11.179706 3.409988 8.887989 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708902 5.020583 6.821946 6.255232 7.063166 34 H 7.066276 6.558267 8.293721 7.864116 8.652193 35 H 6.255147 4.669633 7.192832 5.859466 7.028253 36 H 7.706671 6.350824 8.763923 7.593296 8.719446 37 H 6.541373 5.516132 7.632993 6.771005 7.737947 38 H 6.935038 5.329293 7.797759 6.404606 7.571078 39 H 8.812803 7.054084 9.703376 8.131125 9.404821 40 H 11.149472 10.262001 12.389702 11.594125 12.599189 41 H 11.223878 9.516795 12.161594 10.598428 11.881926 42 H 9.152445 8.580849 10.278426 9.771167 10.565849 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583580 8.222358 10.304545 9.046098 10.061671 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382969 3.251867 0.000000 34 H 10.015385 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877627 1.774130 38 H 8.740971 4.034335 2.601022 3.460932 3.492713 39 H 10.555317 4.319344 4.530198 4.581150 3.546233 40 H 13.958038 4.494155 6.149628 4.650795 6.438177 41 H 13.028371 5.806305 6.602088 6.116052 5.556433 42 H 11.840584 4.914941 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667221 5.397810 5.926896 44 H 11.045009 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867848 7.052025 6.736316 46 H 4.596554 5.573832 4.583419 6.086194 3.783275 47 H 2.676188 8.956406 7.685643 9.113512 8.221651 48 H 2.676179 8.048936 6.776259 8.410556 6.060079 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521624 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357778 4.701721 43 H 6.815414 5.592394 6.667607 8.347275 9.354874 44 H 7.266355 8.338939 3.662965 4.661076 7.154619 45 H 8.031783 6.782174 7.433338 9.307401 11.178185 46 H 5.501030 4.869578 4.466220 6.052940 9.516958 47 H 9.758061 8.562473 8.810651 10.753761 13.285688 48 H 7.826471 7.161976 6.521041 8.117805 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654813 9.148504 2.249662 10.009563 0.000000 46 H 8.508380 8.075576 4.798840 7.532970 4.298456 47 H 13.207275 11.061223 4.700575 11.198716 2.451503 48 H 10.550652 10.212746 6.348172 9.066541 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012367915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2723 1900. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000507 -0.000003225 -0.000002132 2 9 0.000000305 -0.000002312 -0.000000783 3 9 -0.000000221 0.000001406 -0.000000235 4 8 -0.000000180 0.000001481 0.000000599 5 7 -0.000000045 -0.000001010 0.000002947 6 7 0.000000100 -0.000000306 -0.000001395 7 7 -0.000000081 0.000000339 0.000003851 8 7 -0.000000042 -0.000001092 0.000005260 9 7 -0.000000284 0.000002429 -0.000000026 10 6 -0.000000072 0.000000060 0.000000099 11 6 0.000000070 -0.000000355 -0.000001681 12 6 0.000000101 -0.000001348 0.000001297 13 6 -0.000000124 0.000000393 -0.000000001 14 6 -0.000000037 0.000001075 -0.000002856 15 6 0.000000142 -0.000000964 -0.000001611 16 6 0.000000214 -0.000000747 -0.000000485 17 6 -0.000000194 0.000001982 0.000000427 18 6 0.000000238 -0.000001232 -0.000001379 19 6 0.000000083 -0.000000492 -0.000000454 20 6 -0.000000257 0.000002365 0.000000226 21 6 0.000000140 -0.000001910 0.000003798 22 6 0.000000370 -0.000002751 -0.000001850 23 6 -0.000000124 0.000001096 -0.000000121 24 6 0.000000093 -0.000000454 -0.000001180 25 6 -0.000000349 0.000000254 0.000005131 26 6 0.000000245 -0.000001345 -0.000001273 27 6 -0.000000117 0.000001240 -0.000000776 28 6 0.000000096 -0.000000643 -0.000000968 29 6 -0.000000226 0.000001973 -0.000000436 30 6 -0.000000086 0.000001063 -0.000000599 31 6 -0.000000236 0.000001814 -0.000000255 32 1 0.000000259 -0.000001354 -0.000002139 33 1 0.000000120 -0.000001495 0.000001437 34 1 0.000000272 -0.000002487 0.000000873 35 1 -0.000000152 0.000002071 -0.000002449 36 1 -0.000000062 0.000001574 -0.000002905 37 1 0.000000073 0.000000718 -0.000004110 38 1 -0.000000254 0.000001554 0.000001780 39 1 -0.000000399 0.000002944 0.000000651 40 1 0.000000200 -0.000001458 -0.000000814 41 1 -0.000000463 0.000003571 0.000000521 42 1 0.000000232 -0.000003019 0.000003436 43 1 0.000000512 -0.000003798 -0.000002038 44 1 -0.000000369 0.000001184 0.000006082 45 1 0.000000393 -0.000002642 -0.000001610 46 1 -0.000000205 0.000001928 -0.000000649 47 1 0.000000201 -0.000001338 -0.000001077 48 1 -0.000000392 0.000003265 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000021 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 92 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00227 0.00312 0.00362 0.00499 Eigenvalues --- 0.00530 0.00986 0.01143 0.01390 0.01499 Eigenvalues --- 0.01793 0.01832 0.01968 0.02043 0.02066 Eigenvalues --- 0.02128 0.02143 0.02155 0.02165 0.02175 Eigenvalues --- 0.02188 0.02193 0.02202 0.02228 0.02232 Eigenvalues --- 0.02238 0.02261 0.02267 0.02281 0.02446 Eigenvalues --- 0.02504 0.02617 0.02859 0.02982 0.03870 Eigenvalues --- 0.04815 0.04923 0.05266 0.05582 0.05601 Eigenvalues --- 0.05690 0.05850 0.06093 0.06337 0.06716 Eigenvalues --- 0.07200 0.08018 0.08878 0.09346 0.12329 Eigenvalues --- 0.13465 0.14674 0.15285 0.15953 0.15986 Eigenvalues --- 0.16003 0.16004 0.16012 0.16020 0.16041 Eigenvalues --- 0.16066 0.16113 0.16477 0.16821 0.17436 Eigenvalues --- 0.17988 0.18652 0.19928 0.21016 0.22141 Eigenvalues --- 0.22601 0.22747 0.23074 0.23668 0.24074 Eigenvalues --- 0.24199 0.24268 0.24717 0.24955 0.25070 Eigenvalues --- 0.25091 0.25784 0.25859 0.26563 0.27190 Eigenvalues --- 0.27887 0.28606 0.29416 0.30461 0.31649 Eigenvalues --- 0.32422 0.33408 0.33880 0.34447 0.34500 Eigenvalues --- 0.34534 0.34609 0.34785 0.34879 0.35236 Eigenvalues --- 0.35406 0.35461 0.35470 0.35504 0.35526 Eigenvalues --- 0.35558 0.35633 0.35913 0.36130 0.36394 Eigenvalues --- 0.38336 0.41054 0.41370 0.42295 0.42716 Eigenvalues --- 0.42977 0.43875 0.44394 0.45446 0.46451 Eigenvalues --- 0.46538 0.46954 0.47181 0.47606 0.47957 Eigenvalues --- 0.47994 0.48693 0.50058 0.50775 0.51985 Eigenvalues --- 0.53024 0.54865 0.56161 0.57081 0.61020 Eigenvalues --- 0.64444 0.67245 1.27374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.78195616D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.17444979D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 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D120 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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=-1.160750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714512 2.562701 2 9 0 -3.569187 -1.142760 1.731909 3 9 0 -7.010344 -1.112183 -1.438200 4 8 0 -0.873558 0.290269 -1.258483 5 7 0 -2.130713 2.040712 0.730744 6 7 0 1.550276 -1.017723 0.229862 7 7 0 -1.823374 2.743140 -0.382149 8 7 0 -3.484783 3.761557 0.751145 9 7 0 8.660958 0.929676 -1.670677 10 6 0 -1.561303 -0.209815 -0.138801 11 6 0 -0.886714 -1.562264 0.256175 12 6 0 -1.438145 0.801593 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805310 -2.513699 -0.940733 15 6 0 0.478423 -1.383335 0.866209 16 6 0 -3.968979 -0.907490 0.461857 17 6 0 -3.519363 -0.242485 -1.770090 18 6 0 2.652168 -0.968558 1.055228 19 6 0 -5.304170 -1.134883 0.170777 20 6 0 -4.851003 -0.456610 -2.113591 21 6 0 -3.122146 2.659647 1.390297 22 6 0 2.404218 -1.316039 2.361014 23 6 0 -5.722417 -0.899785 -1.130727 24 6 0 3.948877 -0.565543 0.491437 25 6 0 -2.665698 3.762724 -0.326437 26 6 0 5.113814 -0.522500 1.273531 27 6 0 4.033859 -0.212286 -0.863925 28 6 0 6.325767 -0.139232 0.723642 29 6 0 5.240865 0.172611 -1.425710 30 6 0 6.396817 0.211579 -0.633211 31 6 0 7.644689 0.607346 -1.205050 32 1 0 -1.527030 -2.012004 1.020955 33 1 0 -0.380153 1.026616 1.182497 34 1 0 -1.859325 0.401283 1.947617 35 1 0 -0.152185 -2.100517 -1.710748 36 1 0 -1.796840 -2.677965 -1.370242 37 1 0 -0.403919 -3.479712 -0.623555 38 1 0 -1.072261 1.245530 -1.315178 39 1 0 -2.815624 0.095717 -2.522177 40 1 0 -5.989073 -1.482685 0.934835 41 1 0 -5.210878 -0.286122 -3.121965 42 1 0 -3.535538 2.282944 2.315541 43 1 0 3.087329 -1.361048 3.197088 44 1 0 -2.680003 4.529052 -1.089431 45 1 0 5.080907 -0.791534 2.323998 46 1 0 3.135416 -0.243966 -1.469675 47 1 0 7.219384 -0.110158 1.337839 48 1 0 5.294571 0.443835 -2.474752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678899 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075918 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336729 8.722131 3.130653 4.811921 7 N 5.930667 4.755768 6.548543 2.772488 1.351441 8 N 7.156480 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862699 15.805472 9.564819 11.111318 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369640 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420112 2.919235 14 C 3.916174 4.081850 6.380765 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738425 3.484740 17 C 6.259413 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260471 9.980078 4.400983 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959275 3.843806 6.111070 4.205488 1.342025 22 C 1.711993 6.008940 10.154287 5.140506 5.872917 23 C 7.497789 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641546 11.141222 5.201011 6.619006 25 C 7.072800 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717186 12.437701 6.551360 7.703755 27 C 4.977178 8.087672 11.095675 4.948836 6.754325 28 C 6.077504 9.996688 13.545185 7.479544 8.732941 29 C 6.294681 9.450808 12.318400 6.117841 7.904445 30 C 6.767070 10.331953 13.496381 7.297638 8.827506 31 C 8.191640 11.723464 14.757409 8.524314 10.067786 32 H 2.767165 2.330545 6.076500 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416335 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944197 6.934365 2.537869 5.198579 36 H 4.784385 3.888625 5.443979 3.110522 5.176052 37 H 3.821409 4.585681 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390209 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755747 5.453891 42 H 5.866811 3.475227 6.139359 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186080 6.699461 44 H 8.005961 6.396879 7.120185 4.610760 3.131548 45 H 4.433125 8.677445 12.667095 7.032789 7.909965 46 H 4.909745 7.483960 10.182889 4.049924 6.147659 47 H 6.775523 10.845037 14.532570 8.508640 9.613487 48 H 7.118557 9.938787 12.446146 6.288777 8.243789 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613554 10.717751 12.704479 0.000000 10 C 3.235823 2.974533 4.501509 10.399024 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588010 2.428959 3.609080 10.453628 1.547259 13 C 4.676164 3.424828 4.416698 11.841527 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553919 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702992 12.939791 2.577683 17 C 5.504729 3.703609 4.731826 12.236996 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444630 19 C 6.855701 5.240299 5.255675 14.236508 3.867899 20 C 6.839809 4.733163 5.278845 13.590108 3.844845 21 C 6.058150 2.198941 1.324473 12.296500 3.606686 22 C 2.315172 6.471044 7.940654 7.774611 4.816447 23 C 7.399809 5.388303 5.502414 14.509306 4.332995 24 C 2.454826 6.710396 8.605262 5.395751 5.557501 25 C 6.398170 1.323693 1.353545 11.752714 4.127464 26 C 3.746104 7.844123 9.620910 4.833157 6.830054 27 C 2.830774 6.578285 8.656203 4.833733 5.641954 28 C 4.880664 8.714318 10.557642 3.511189 7.934397 29 C 4.216427 7.589474 9.682777 3.511437 6.933388 30 C 5.073956 8.604846 10.590789 2.591975 7.984590 31 C 6.468516 9.740791 11.732046 1.163403 9.303490 32 H 3.329300 4.966681 6.102426 10.940451 2.143384 33 H 2.968736 2.734494 4.159891 9.481123 2.160950 34 H 4.073038 3.303543 3.919835 11.137666 2.194401 35 H 2.799425 5.293304 7.178512 9.319612 2.833969 36 H 4.064470 5.510482 6.986907 11.066656 2.768336 37 H 3.257083 6.387255 7.988586 10.134652 3.502392 38 H 3.793041 1.917694 4.052203 9.744829 1.934180 39 H 5.279635 3.545861 4.959919 11.538304 2.710563 40 H 7.586499 6.078248 5.814404 15.074203 4.730544 41 H 7.581766 5.306430 5.862089 14.000437 4.714285 42 H 6.411705 3.228129 2.153186 12.902550 4.016870 43 H 3.359291 7.332824 8.684260 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912630 4.961053 45 H 4.111195 8.215002 9.827286 5.633539 7.107934 46 H 2.449447 5.890256 8.050049 5.652385 4.881757 47 H 5.847228 9.636968 11.397964 3.494361 8.904542 48 H 4.844671 7.767299 9.924250 3.495017 7.272340 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157751 3.105467 1.395976 3.815228 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583406 7.054603 5.333733 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689009 8.337949 6.625999 4.732209 27 C 5.223897 5.877175 7.086934 5.359100 4.123814 28 C 7.366372 7.826536 9.445906 7.698084 5.979929 29 C 6.586787 7.142398 8.357138 6.633830 5.509511 30 C 7.548997 8.030348 9.460031 7.706642 6.310261 31 C 8.923409 9.354759 10.760559 9.011841 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787252 3.751533 39 H 3.766807 3.870740 2.131098 3.653954 4.951716 40 H 5.147910 5.092850 3.427756 5.608221 6.468623 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873558 3.943597 6.408217 5.626193 43 H 4.947976 5.465544 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835339 8.594934 6.947796 4.863973 46 H 4.570995 5.313867 6.256694 4.578295 3.716736 47 H 8.305868 8.711003 10.422564 8.681280 6.876334 48 H 7.049162 7.596717 8.616374 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543887 4.997723 22 C 6.662684 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809832 1.470284 9.276089 9.178013 25 C 4.912316 4.342185 7.250775 5.585276 5.076638 26 C 9.127112 9.158263 2.511240 10.494068 10.524947 27 C 8.141647 7.607444 2.482774 9.440369 8.975640 28 C 10.326691 10.156572 3.780616 11.685564 11.535632 29 C 9.463126 8.776816 3.762801 10.745048 10.134836 30 C 10.483378 9.991461 4.273868 11.805610 11.364482 31 C 11.830072 11.210600 5.702420 13.137778 12.573773 32 H 2.737820 3.858824 4.307627 3.969751 4.826326 33 H 4.140020 4.492552 3.632065 5.471891 5.749144 34 H 2.893270 4.122075 4.798582 4.169403 5.116593 35 H 4.550982 3.846257 4.098335 5.569158 4.994357 36 H 3.348037 3.009739 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296962 5.490140 5.579956 38 H 4.022975 2.899904 4.938865 5.077743 4.220620 39 H 3.352776 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715223 4.803168 7.102701 4.405634 5.371481 43 H 7.581470 8.341008 2.220580 8.923394 9.593666 44 H 5.798616 4.892381 7.953322 6.368244 5.533441 45 H 9.240209 9.540842 2.745885 10.611506 10.883345 46 H 7.392125 6.661556 2.670899 8.643576 8.015156 47 H 11.250892 11.180225 4.655769 12.619489 12.558927 48 H 9.811377 8.868654 4.630109 11.037412 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823628 2.538609 9.812087 0.000000 25 C 2.091004 7.662915 5.632885 7.947038 0.000000 26 C 8.830103 3.025597 11.106156 1.403782 9.024625 27 C 8.033549 3.778126 9.784107 1.403217 7.808563 28 C 9.876295 4.409582 12.213757 2.425957 9.857706 29 C 9.168162 4.960033 11.019556 2.426841 8.752774 30 C 10.034853 5.219181 12.180250 2.803777 9.738271 31 C 11.263769 6.624105 13.452007 4.232348 10.818154 32 H 4.950265 4.211275 4.844382 5.688426 6.038171 33 H 3.198201 3.824874 6.132031 4.664015 3.871289 34 H 2.646796 4.614963 5.108078 6.065510 4.137734 35 H 6.410640 4.871329 5.727623 4.901476 6.527760 36 H 6.153625 5.781522 4.316184 6.398549 6.582318 37 H 7.009714 4.634088 5.932931 5.355597 7.593208 38 H 3.677139 5.671149 5.124485 5.635217 3.138935 39 H 4.687765 7.285970 3.372922 7.434891 4.276761 40 H 5.058224 8.515227 2.162735 9.990025 6.336398 41 H 5.779347 9.439993 2.145526 9.850677 5.539500 42 H 1.081145 6.945174 5.175805 8.213263 3.150622 43 H 7.614989 1.080595 9.826208 2.948837 8.471457 44 H 3.136752 8.480564 6.223364 8.508589 1.081491 45 H 8.948325 2.727846 11.342780 2.165836 9.368883 46 H 7.467763 4.044524 8.888542 2.147345 7.142372 47 H 10.706158 5.068221 13.198771 3.408811 10.746343 48 H 9.523106 5.902198 11.179702 3.409988 8.887978 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394518 33 H 5.708916 5.020580 6.821959 6.255231 7.063173 34 H 7.066288 6.558265 8.293732 7.864116 8.652198 35 H 6.255143 4.669635 7.192827 5.859467 7.028250 36 H 7.706666 6.350825 8.763918 7.593297 8.719443 37 H 6.541363 5.516133 7.632983 6.771005 7.737941 38 H 6.935046 5.329288 7.797767 6.404602 7.571080 39 H 8.812807 7.054082 9.703379 8.131123 9.404822 40 H 11.149474 10.261999 12.389704 11.594123 12.599189 41 H 11.223881 9.516793 12.161597 10.598426 11.881926 42 H 9.152463 8.580847 10.278444 9.771167 10.565858 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583598 8.222353 10.304562 9.046094 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382975 3.251866 0.000000 34 H 10.015391 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266357 4.749416 0.000000 36 H 9.998151 2.496823 4.716715 4.527014 1.776029 37 H 9.045567 2.473856 4.854832 4.877628 1.774130 38 H 8.740974 4.034335 2.601023 3.460932 3.492713 39 H 10.555318 4.319345 4.530199 4.581150 3.546233 40 H 13.958038 4.494154 6.149627 4.650794 6.438174 41 H 13.028371 5.806305 6.602088 6.116052 5.556432 42 H 11.840594 4.914939 3.580307 2.546705 6.846371 43 H 6.634978 5.143112 4.667221 5.397811 5.926897 44 H 11.045018 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844874 5.867868 7.052042 6.736309 46 H 4.596554 5.573832 4.583408 6.086186 3.783281 47 H 2.676188 8.956406 7.685659 9.113526 8.221645 48 H 2.676179 8.048935 6.776253 8.410552 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712195 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521626 6.288713 4.768499 2.498557 4.300579 42 H 6.420177 7.187039 4.508445 5.357774 4.701717 43 H 6.815414 5.592393 6.667607 8.347275 9.354873 44 H 7.266356 8.338939 3.662965 4.661074 7.154620 45 H 8.031777 6.782160 7.433351 9.307407 11.178190 46 H 5.501035 4.869585 4.466208 6.052934 9.516953 47 H 9.758055 8.562460 8.810662 10.753766 13.285691 48 H 7.826474 7.161979 6.521033 8.117801 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610399 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654818 9.148531 2.249664 10.009588 0.000000 46 H 8.508375 8.075565 4.798840 7.532953 4.298456 47 H 13.207279 11.061247 4.700576 11.198740 2.451503 48 H 10.550648 10.212740 6.348172 9.066529 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011106124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3485 3057. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3043 1662. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000412 -0.000003053 -0.000002077 2 9 0.000000310 -0.000002330 -0.000000739 3 9 -0.000000096 0.000001428 -0.000000192 4 8 -0.000000214 0.000001484 0.000000592 5 7 0.000000077 -0.000001028 0.000002944 6 7 0.000000081 -0.000000159 -0.000001345 7 7 -0.000000275 0.000000381 0.000003642 8 7 -0.000000052 -0.000001111 0.000005227 9 7 -0.000000299 0.000002435 -0.000000014 10 6 0.000000042 0.000000072 0.000000089 11 6 0.000000129 -0.000000380 -0.000001660 12 6 0.000000120 -0.000001358 0.000001335 13 6 0.000000042 0.000000460 -0.000000016 14 6 0.000000000 0.000001112 -0.000002859 15 6 0.000000254 -0.000001193 -0.000001684 16 6 -0.000000023 -0.000000817 -0.000000316 17 6 -0.000000303 0.000001992 0.000000253 18 6 0.000000159 -0.000001165 -0.000001560 19 6 0.000000078 -0.000000475 -0.000000525 20 6 -0.000000347 0.000002326 0.000000316 21 6 -0.000000003 -0.000001886 0.000003910 22 6 0.000000436 -0.000002880 -0.000001883 23 6 -0.000000118 0.000001109 -0.000000188 24 6 0.000000094 -0.000000436 -0.000001150 25 6 -0.000000146 0.000000270 0.000005149 26 6 0.000000142 -0.000001368 -0.000001296 27 6 -0.000000126 0.000001211 -0.000000695 28 6 0.000000126 -0.000000604 -0.000000955 29 6 -0.000000262 0.000001961 -0.000000481 30 6 -0.000000137 0.000001036 -0.000000537 31 6 -0.000000116 0.000001833 -0.000000313 32 1 0.000000226 -0.000001352 -0.000002127 33 1 0.000000131 -0.000001502 0.000001428 34 1 0.000000269 -0.000002527 0.000000901 35 1 -0.000000160 0.000002071 -0.000002439 36 1 -0.000000100 0.000001578 -0.000002918 37 1 0.000000063 0.000000732 -0.000004093 38 1 -0.000000259 0.000001528 0.000001837 39 1 -0.000000360 0.000002948 0.000000637 40 1 0.000000208 -0.000001448 -0.000000838 41 1 -0.000000434 0.000003570 0.000000551 42 1 0.000000237 -0.000003056 0.000003458 43 1 0.000000548 -0.000003827 -0.000001980 44 1 -0.000000369 0.000001189 0.000006075 45 1 0.000000384 -0.000002629 -0.000001608 46 1 -0.000000203 0.000001916 -0.000000641 47 1 0.000000208 -0.000001318 -0.000001094 48 1 -0.000000376 0.000003258 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000027 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 93 DE= 4.55D-13 DEPred=-1.16D-12 R=-3.92D-01 Trust test=-3.92D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00242 0.00300 0.00364 0.00481 Eigenvalues --- 0.00524 0.00988 0.01140 0.01393 0.01498 Eigenvalues --- 0.01793 0.01845 0.01968 0.02042 0.02066 Eigenvalues --- 0.02128 0.02142 0.02153 0.02166 0.02175 Eigenvalues --- 0.02188 0.02195 0.02202 0.02228 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02448 Eigenvalues --- 0.02504 0.02618 0.02851 0.02983 0.03867 Eigenvalues --- 0.04821 0.04919 0.05300 0.05593 0.05603 Eigenvalues --- 0.05691 0.05862 0.06094 0.06339 0.06733 Eigenvalues --- 0.07224 0.08081 0.08877 0.09341 0.12292 Eigenvalues --- 0.13471 0.14487 0.15282 0.15958 0.15987 Eigenvalues --- 0.16003 0.16005 0.16014 0.16021 0.16046 Eigenvalues --- 0.16067 0.16113 0.16464 0.16925 0.17432 Eigenvalues --- 0.17977 0.18671 0.19983 0.21015 0.22126 Eigenvalues --- 0.22600 0.22705 0.23087 0.23629 0.24087 Eigenvalues --- 0.24201 0.24305 0.24717 0.24957 0.25073 Eigenvalues --- 0.25087 0.25797 0.25869 0.26581 0.27210 Eigenvalues --- 0.27924 0.28612 0.29436 0.30432 0.31686 Eigenvalues --- 0.32465 0.33527 0.33867 0.34446 0.34504 Eigenvalues --- 0.34536 0.34615 0.34857 0.34906 0.35232 Eigenvalues --- 0.35407 0.35453 0.35463 0.35505 0.35529 Eigenvalues --- 0.35554 0.35628 0.35935 0.36133 0.36436 Eigenvalues --- 0.38377 0.41168 0.41364 0.42295 0.42714 Eigenvalues --- 0.43033 0.43935 0.44468 0.45318 0.46347 Eigenvalues --- 0.46468 0.46963 0.47160 0.47606 0.47872 Eigenvalues --- 0.47979 0.48674 0.50084 0.50810 0.51967 Eigenvalues --- 0.53027 0.54909 0.56183 0.57117 0.61193 Eigenvalues --- 0.64589 0.67227 1.27520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.16281998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14165 0.85835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 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0.00000 0.00593 D25 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 0.00000 -0.00000 -0.00000 -0.92419 D31 1.24686 0.00000 0.00000 -0.00000 -0.00000 1.24686 D32 -2.98856 -0.00000 0.00000 -0.00000 -0.00000 -2.98856 D33 -2.99430 0.00000 0.00000 -0.00000 -0.00000 -2.99430 D34 -0.82325 0.00000 0.00000 -0.00000 -0.00000 -0.82325 D35 1.22451 0.00000 0.00000 -0.00000 -0.00000 1.22451 D36 1.17201 -0.00000 0.00000 -0.00000 -0.00000 1.17201 D37 -2.94013 0.00000 0.00000 -0.00000 -0.00000 -2.94013 D38 -0.89236 -0.00000 0.00000 -0.00000 -0.00000 -0.89236 D39 1.15754 -0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 -0.00000 -0.00000 0.00000 0.00000 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D115 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-3.338120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562699 2 9 0 -3.569187 -1.142764 1.731907 3 9 0 -7.010343 -1.112182 -1.438202 4 8 0 -0.873559 0.290272 -1.258482 5 7 0 -2.130715 2.040711 0.730748 6 7 0 1.550276 -1.017723 0.229860 7 7 0 -1.823376 2.743142 -0.382144 8 7 0 -3.484785 3.761556 0.751152 9 7 0 8.660961 0.929669 -1.670678 10 6 0 -1.561303 -0.209814 -0.138801 11 6 0 -0.886714 -1.562263 0.256173 12 6 0 -1.438146 0.801592 1.025629 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805309 -2.513696 -0.940736 15 6 0 0.478423 -1.383334 0.866207 16 6 0 -3.968979 -0.907491 0.461855 17 6 0 -3.519363 -0.242482 -1.770090 18 6 0 2.652168 -0.968557 1.055227 19 6 0 -5.304169 -1.134884 0.170775 20 6 0 -4.851003 -0.456607 -2.113592 21 6 0 -3.122148 2.659644 1.390302 22 6 0 2.404217 -1.316037 2.361013 23 6 0 -5.722417 -0.899784 -1.130728 24 6 0 3.948877 -0.565543 0.491436 25 6 0 -2.665701 3.762724 -0.326430 26 6 0 5.113811 -0.522484 1.273534 27 6 0 4.033863 -0.212302 -0.863930 28 6 0 6.325765 -0.139218 0.723645 29 6 0 5.240870 0.172593 -1.425715 30 6 0 6.396819 0.211575 -0.633212 31 6 0 7.644692 0.607341 -1.205051 32 1 0 -1.527030 -2.012005 1.020952 33 1 0 -0.380154 1.026616 1.182500 34 1 0 -1.859325 0.401280 1.947618 35 1 0 -0.152185 -2.100513 -1.710751 36 1 0 -1.796839 -2.677962 -1.370246 37 1 0 -0.403918 -3.479710 -0.623561 38 1 0 -1.072262 1.245533 -1.315176 39 1 0 -2.815624 0.095722 -2.522176 40 1 0 -5.989073 -1.482688 0.934832 41 1 0 -5.210878 -0.286117 -3.121965 42 1 0 -3.535540 2.282939 2.315545 43 1 0 3.087328 -1.361047 3.197086 44 1 0 -2.680006 4.529055 -1.089422 45 1 0 5.080901 -0.791504 2.324005 46 1 0 3.135423 -0.243994 -1.469684 47 1 0 7.219379 -0.110132 1.337846 48 1 0 5.294579 0.443804 -2.474761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611010 4.273456 6.297563 0.000000 5 N 5.075916 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130653 4.811923 7 N 5.930664 4.755768 6.548542 2.772488 1.351441 8 N 7.156477 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862701 15.805473 9.564821 11.111324 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369640 2.392957 3.841117 12 C 3.672591 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372189 4.139045 2.420111 2.919235 14 C 3.916175 4.081850 6.380765 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738425 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260472 9.980078 4.400983 5.660120 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959272 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140505 5.872915 23 C 7.497789 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641547 11.141222 5.201011 6.619008 25 C 7.072797 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717184 12.437700 6.551357 7.703748 27 C 4.977178 8.087676 11.095678 4.948843 6.754339 28 C 6.077503 9.996687 13.545185 7.479542 8.732937 29 C 6.294682 9.450812 12.318403 6.117848 7.904459 30 C 6.767070 10.331955 13.496382 7.297640 8.827511 31 C 8.191640 11.723466 14.757411 8.524317 10.067792 32 H 2.767165 2.330545 6.076500 3.305045 4.107695 33 H 3.270990 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944197 6.934365 2.537869 5.198580 36 H 4.784386 3.888625 5.443979 3.110522 5.176052 37 H 3.821411 4.585681 7.064962 3.851811 5.940625 38 H 5.208253 4.606876 6.390209 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755747 5.453891 42 H 5.866808 3.475227 6.139359 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186079 6.699460 44 H 8.005958 6.396879 7.120184 4.610760 3.131548 45 H 4.433124 8.677441 12.667092 7.032783 7.909950 46 H 4.909745 7.483967 10.182893 4.049936 6.147681 47 H 6.775522 10.845034 14.532569 8.508636 9.613477 48 H 7.118557 9.938793 12.446151 6.288787 8.243809 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717758 12.704488 0.000000 10 C 3.235823 2.974533 4.501509 10.399027 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588011 2.428959 3.609080 10.453633 1.547259 13 C 4.676165 3.424828 4.416698 11.841530 1.535095 14 C 3.026056 5.383571 7.029998 10.099498 2.553919 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702992 12.939794 2.577683 17 C 5.504729 3.703608 4.731826 12.236998 2.548759 18 C 1.377612 5.989428 7.754266 6.865815 4.444630 19 C 6.855702 5.240298 5.255675 14.236510 3.867899 20 C 6.839809 4.733162 5.278845 13.590110 3.844845 21 C 6.058152 2.198941 1.324473 12.296507 3.606686 22 C 2.315172 6.471043 7.940652 7.774611 4.816446 23 C 7.399809 5.388302 5.502414 14.509308 4.332995 24 C 2.454827 6.710398 8.605264 5.395751 5.557502 25 C 6.398171 1.323693 1.353545 11.752722 4.127464 26 C 3.746104 7.844116 9.620901 4.833157 6.830051 27 C 2.830774 6.578300 8.656219 4.833733 5.641959 28 C 4.880664 8.714314 10.557636 3.511189 7.934396 29 C 4.216428 7.589489 9.682793 3.511438 6.933393 30 C 5.073957 8.604852 10.590794 2.591975 7.984592 31 C 6.468516 9.740797 11.732053 1.163403 9.303492 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968738 2.734494 4.159891 9.481128 2.160950 34 H 4.073039 3.303543 3.919835 11.137670 2.194402 35 H 2.799425 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510482 6.986907 11.066655 2.768336 37 H 3.257082 6.387255 7.988586 10.134650 3.502392 38 H 3.793042 1.917694 4.052203 9.744834 1.934180 39 H 5.279635 3.545860 4.959919 11.538307 2.710563 40 H 7.586499 6.078248 5.814404 15.074205 4.730544 41 H 7.581766 5.306429 5.862089 14.000439 4.714285 42 H 6.411706 3.228129 2.153186 12.902556 4.016870 43 H 3.359291 7.332822 8.684258 7.746476 5.836374 44 H 7.099474 2.103222 2.150451 11.912639 4.961054 45 H 4.111195 8.214986 9.827268 5.633539 7.107928 46 H 2.449448 5.890281 8.050075 5.652385 4.881767 47 H 5.847228 9.636958 11.397952 3.494361 8.904538 48 H 4.844671 7.767322 9.924275 3.495017 7.272348 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157751 3.105467 1.395976 3.815228 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914970 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583407 7.054603 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689004 8.337947 6.626002 4.732209 27 C 5.223898 5.877185 7.086939 5.359096 4.123814 28 C 7.366372 7.826533 9.445905 7.698086 5.979929 29 C 6.586787 7.142407 8.357142 6.633826 5.509511 30 C 7.548997 8.030351 9.460032 7.706641 6.310261 31 C 8.923410 9.354764 10.760561 9.011840 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131098 3.653954 4.951716 40 H 5.147910 5.092850 3.427756 5.608221 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873558 3.943597 6.408217 5.626192 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982586 45 H 6.362580 6.835327 8.594929 6.947802 4.863973 46 H 4.570996 5.313885 6.256701 4.578286 3.716736 47 H 8.305868 8.710996 10.422561 8.681283 6.876334 48 H 7.049163 7.596731 8.616381 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543887 4.997723 22 C 6.662683 7.301188 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809832 1.470284 9.276090 9.178013 25 C 4.912315 4.342185 7.250775 5.585275 5.076638 26 C 9.127110 9.158261 2.511240 10.494066 10.524945 27 C 8.141651 7.607448 2.482774 9.440372 8.975644 28 C 10.326690 10.156571 3.780616 11.685563 11.535631 29 C 9.463130 8.776820 3.762801 10.745052 10.134839 30 C 10.483380 9.991463 4.273868 11.805612 11.364483 31 C 11.830074 11.210602 5.702421 13.137780 12.573775 32 H 2.737820 3.858824 4.307627 3.969751 4.826326 33 H 4.140020 4.492552 3.632065 5.471891 5.749144 34 H 2.893270 4.122076 4.798582 4.169403 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994357 36 H 3.348037 3.009739 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296962 5.490140 5.579956 38 H 4.022975 2.899904 4.938865 5.077743 4.220620 39 H 3.352776 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715223 4.803168 7.102701 4.405633 5.371481 43 H 7.581470 8.341007 2.220580 8.923393 9.593665 44 H 5.798616 4.892381 7.953323 6.368244 5.533441 45 H 9.240205 9.540837 2.745885 10.611503 10.883342 46 H 7.392131 6.661563 2.670899 8.643582 8.015162 47 H 11.250889 11.180222 4.655769 12.619487 12.558924 48 H 9.811383 8.868660 4.630109 11.037418 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823630 2.538609 9.812088 0.000000 25 C 2.091004 7.662913 5.632885 7.947040 0.000000 26 C 8.830096 3.025597 11.106155 1.403782 9.024616 27 C 8.033563 3.778126 9.784110 1.403217 7.808579 28 C 9.876290 4.409582 12.213756 2.425957 9.857701 29 C 9.168176 4.960033 11.019559 2.426841 8.752791 30 C 10.034858 5.219181 12.180251 2.803777 9.738277 31 C 11.263776 6.624105 13.452009 4.232348 10.818161 32 H 4.950265 4.211275 4.844382 5.688426 6.038171 33 H 3.198201 3.824872 6.132031 4.664017 3.871289 34 H 2.646796 4.614961 5.108078 6.065511 4.137734 35 H 6.410640 4.871330 5.727623 4.901476 6.527761 36 H 6.153625 5.781523 4.316184 6.398549 6.582318 37 H 7.009714 4.634090 5.932931 5.355597 7.593208 38 H 3.677139 5.671148 5.124485 5.635218 3.138936 39 H 4.687765 7.285969 3.372922 7.434891 4.276761 40 H 5.058224 8.515227 2.162735 9.990026 6.336398 41 H 5.779347 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945172 5.175805 8.213265 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471455 44 H 3.136752 8.480562 6.223364 8.508591 1.081491 45 H 8.948309 2.727845 11.342777 2.165836 9.368865 46 H 7.467786 4.044524 8.888548 2.147345 7.142399 47 H 10.706147 5.068221 13.198769 3.408811 10.746331 48 H 9.523128 5.902198 11.179708 3.409988 8.888004 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708910 5.020592 6.821955 6.255243 7.063177 34 H 7.066283 6.558274 8.293729 7.864124 8.652201 35 H 6.255145 4.669630 7.192829 5.859462 7.028249 36 H 7.706669 6.350821 8.763920 7.593293 8.719442 37 H 6.541368 5.516125 7.632987 6.770997 7.737939 38 H 6.935042 5.329299 7.797764 6.404613 7.571084 39 H 8.812805 7.054086 9.703378 8.131127 9.404823 40 H 11.149473 10.262002 12.389703 11.594127 12.599191 41 H 11.223880 9.516796 12.161596 10.598430 11.881927 42 H 9.152456 8.580860 10.278439 9.771180 10.565863 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583590 8.222369 10.304557 9.046112 10.061685 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382979 3.251866 0.000000 34 H 10.015394 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266357 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527014 1.776029 37 H 9.045565 2.473856 4.854832 4.877628 1.774130 38 H 8.740978 4.034335 2.601023 3.460933 3.492714 39 H 10.555320 4.319346 4.530198 4.581150 3.546233 40 H 13.958040 4.494154 6.149627 4.650794 6.438174 41 H 13.028372 5.806306 6.602088 6.116052 5.556432 42 H 11.840600 4.914939 3.580307 2.546705 6.846371 43 H 6.634978 5.143112 4.667219 5.397810 5.926898 44 H 11.045026 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867855 7.052031 6.736315 46 H 4.596554 5.573831 4.583428 6.086201 3.783271 47 H 2.676188 8.956406 7.685651 9.113519 8.221649 48 H 2.676179 8.048935 6.776269 8.410564 6.060074 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712195 2.412100 0.000000 40 H 4.931216 6.132751 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768499 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357774 4.701717 43 H 6.815415 5.592395 6.667605 8.347274 9.354873 44 H 7.266356 8.338940 3.662966 4.661074 7.154620 45 H 8.031782 6.782170 7.433341 9.307402 11.178187 46 H 5.501027 4.869571 4.466226 6.052942 9.516958 47 H 9.758058 8.562467 8.810656 10.753764 13.285689 48 H 7.826467 7.161967 6.521049 8.117808 11.943932 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807101 4.167826 9.291372 0.000000 45 H 11.654815 9.148514 2.249663 10.009570 0.000000 46 H 8.508380 8.075586 4.798840 7.532982 4.298456 47 H 13.207277 11.061237 4.700575 11.198728 2.451503 48 H 10.550653 10.212759 6.348172 9.066557 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010365077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3538 2994. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000003066 -0.000002037 2 9 0.000000321 -0.000002330 -0.000000716 3 9 -0.000000084 0.000001430 -0.000000190 4 8 -0.000000203 0.000001471 0.000000596 5 7 0.000000040 -0.000001067 0.000003029 6 7 0.000000111 -0.000000178 -0.000001276 7 7 -0.000000212 0.000000423 0.000003537 8 7 -0.000000000 -0.000001208 0.000005225 9 7 -0.000000365 0.000002414 0.000000014 10 6 0.000000063 0.000000065 0.000000077 11 6 0.000000125 -0.000000386 -0.000001674 12 6 0.000000147 -0.000001406 0.000001316 13 6 0.000000059 0.000000467 0.000000008 14 6 -0.000000004 0.000001116 -0.000002859 15 6 0.000000303 -0.000001151 -0.000001732 16 6 -0.000000041 -0.000000821 -0.000000322 17 6 -0.000000331 0.000001996 0.000000214 18 6 0.000000134 -0.000001148 -0.000001631 19 6 0.000000055 -0.000000471 -0.000000554 20 6 -0.000000352 0.000002320 0.000000327 21 6 -0.000000069 -0.000001769 0.000003893 22 6 0.000000468 -0.000002872 -0.000001902 23 6 -0.000000114 0.000001106 -0.000000176 24 6 0.000000099 -0.000000437 -0.000001151 25 6 -0.000000204 0.000000297 0.000005207 26 6 0.000000062 -0.000001385 -0.000001318 27 6 -0.000000158 0.000001192 -0.000000618 28 6 0.000000101 -0.000000671 -0.000000777 29 6 -0.000000436 0.000001961 -0.000000558 30 6 -0.000000243 0.000001010 -0.000000507 31 6 0.000000217 0.000001939 -0.000000460 32 1 0.000000218 -0.000001357 -0.000002116 33 1 0.000000139 -0.000001493 0.000001427 34 1 0.000000255 -0.000002525 0.000000908 35 1 -0.000000163 0.000002071 -0.000002433 36 1 -0.000000102 0.000001576 -0.000002919 37 1 0.000000064 0.000000729 -0.000004093 38 1 -0.000000264 0.000001544 0.000001837 39 1 -0.000000354 0.000002948 0.000000641 40 1 0.000000216 -0.000001446 -0.000000834 41 1 -0.000000430 0.000003569 0.000000553 42 1 0.000000248 -0.000003057 0.000003444 43 1 0.000000548 -0.000003826 -0.000001981 44 1 -0.000000363 0.000001174 0.000006078 45 1 0.000000400 -0.000002653 -0.000001625 46 1 -0.000000181 0.000001947 -0.000000632 47 1 0.000000258 -0.000001335 -0.000001098 48 1 -0.000000354 0.000003295 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000047 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 94 DE= -1.18D-11 DEPred=-3.34D-12 R= 3.54D+00 Trust test= 3.54D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00194 0.00318 0.00348 0.00501 Eigenvalues --- 0.00550 0.00980 0.01127 0.01408 0.01498 Eigenvalues --- 0.01793 0.01840 0.01967 0.02042 0.02066 Eigenvalues --- 0.02128 0.02144 0.02155 0.02165 0.02175 Eigenvalues --- 0.02189 0.02192 0.02203 0.02227 0.02232 Eigenvalues --- 0.02237 0.02261 0.02267 0.02283 0.02444 Eigenvalues --- 0.02504 0.02629 0.02974 0.03010 0.03861 Eigenvalues --- 0.04814 0.04922 0.05235 0.05577 0.05604 Eigenvalues --- 0.05689 0.05838 0.06094 0.06355 0.06699 Eigenvalues --- 0.07215 0.08010 0.08893 0.09350 0.12333 Eigenvalues --- 0.13453 0.14772 0.15265 0.15956 0.15984 Eigenvalues --- 0.16003 0.16005 0.16018 0.16020 0.16046 Eigenvalues --- 0.16069 0.16114 0.16481 0.16722 0.17413 Eigenvalues --- 0.17992 0.18641 0.19860 0.21066 0.22153 Eigenvalues --- 0.22606 0.22773 0.23042 0.23669 0.24115 Eigenvalues --- 0.24199 0.24295 0.24731 0.24955 0.25066 Eigenvalues --- 0.25106 0.25785 0.25847 0.26562 0.27156 Eigenvalues --- 0.27872 0.28561 0.29427 0.30442 0.31647 Eigenvalues --- 0.32443 0.33290 0.34215 0.34448 0.34514 Eigenvalues --- 0.34540 0.34609 0.34832 0.34889 0.35245 Eigenvalues --- 0.35407 0.35452 0.35488 0.35502 0.35525 Eigenvalues --- 0.35569 0.35654 0.35904 0.36139 0.36380 Eigenvalues --- 0.38353 0.41304 0.41363 0.42271 0.42696 Eigenvalues --- 0.43011 0.43848 0.44497 0.45516 0.46407 Eigenvalues --- 0.46490 0.46950 0.47146 0.47607 0.47953 Eigenvalues --- 0.48003 0.48761 0.50063 0.50742 0.51996 Eigenvalues --- 0.53103 0.54961 0.56148 0.57092 0.61023 Eigenvalues --- 0.64467 0.67445 1.27348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.30857641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39718 0.60282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 0.00000 1.90530 A27 2.14812 0.00000 -0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.296247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714525 2.562697 2 9 0 -3.569187 -1.142757 1.731911 3 9 0 -7.010347 -1.112174 -1.438194 4 8 0 -0.873559 0.290261 -1.258487 5 7 0 -2.130705 2.040709 0.730740 6 7 0 1.550274 -1.017726 0.229860 7 7 0 -1.823368 2.743135 -0.382155 8 7 0 -3.484767 3.761561 0.751145 9 7 0 8.660953 0.929695 -1.670670 10 6 0 -1.561302 -0.209820 -0.138804 11 6 0 -0.886716 -1.562270 0.256173 12 6 0 -1.438139 0.801590 1.025624 13 6 0 -3.038211 -0.457605 -0.476236 14 6 0 -0.805314 -2.513705 -0.940735 15 6 0 0.478422 -1.383343 0.866206 16 6 0 -3.968980 -0.907487 0.461859 17 6 0 -3.519365 -0.242487 -1.770089 18 6 0 2.652166 -0.968563 1.055227 19 6 0 -5.304171 -1.134876 0.170781 20 6 0 -4.851005 -0.456608 -2.113589 21 6 0 -3.122133 2.659650 1.390297 22 6 0 2.404217 -1.316051 2.361011 23 6 0 -5.722420 -0.899779 -1.130723 24 6 0 3.948873 -0.565543 0.491437 25 6 0 -2.665686 3.762723 -0.326440 26 6 0 5.113809 -0.522491 1.273534 27 6 0 4.033857 -0.212289 -0.863925 28 6 0 6.325761 -0.139219 0.723647 29 6 0 5.240862 0.172613 -1.425709 30 6 0 6.396812 0.211588 -0.633208 31 6 0 7.644684 0.607361 -1.205045 32 1 0 -1.527033 -2.012008 1.020953 33 1 0 -0.380147 1.026610 1.182492 34 1 0 -1.859319 0.401281 1.947614 35 1 0 -0.152187 -2.100525 -1.710749 36 1 0 -1.796844 -2.677967 -1.370245 37 1 0 -0.403927 -3.479719 -0.623557 38 1 0 -1.072259 1.245523 -1.315182 39 1 0 -2.815625 0.095712 -2.522178 40 1 0 -5.989076 -1.482676 0.934840 41 1 0 -5.210881 -0.286121 -3.121962 42 1 0 -3.535523 2.282949 2.315542 43 1 0 3.087328 -1.361064 3.197084 44 1 0 -2.679991 4.529051 -1.089435 45 1 0 5.080901 -0.791522 2.324001 46 1 0 3.135415 -0.243975 -1.469677 47 1 0 7.219377 -0.110139 1.337845 48 1 0 5.294569 0.443835 -2.474752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611013 4.273457 6.297562 0.000000 5 N 5.075921 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130650 4.811913 7 N 5.930671 4.755767 6.548541 2.772487 1.351442 8 N 7.156482 5.002136 6.401267 4.786121 2.189802 9 N 9.352683 12.862695 15.805471 9.564814 11.111301 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081853 6.380767 2.822738 5.029233 15 C 1.749953 4.146138 7.839991 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260469 9.980077 4.400982 5.660112 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959277 3.843807 6.111074 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140508 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641543 11.141221 5.201008 6.618995 25 C 7.072804 5.396004 6.623948 4.017265 2.090255 26 C 4.702403 8.717181 12.437699 6.551356 7.703740 27 C 4.977178 8.087670 11.095676 4.948834 6.754316 28 C 6.077503 9.996683 13.545183 7.479540 8.732924 29 C 6.294681 9.450805 12.318399 6.117838 7.904433 30 C 6.767070 10.331949 13.496380 7.297634 8.827491 31 C 8.191641 11.723460 14.757408 8.524310 10.067770 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270997 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347231 3.356059 2.059650 35 H 4.384974 4.944200 6.934370 2.537869 5.198579 36 H 4.784384 3.888630 5.443982 3.110519 5.176052 37 H 3.821406 4.585684 7.064962 3.851811 5.940624 38 H 5.208257 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325163 3.851442 40 H 6.938233 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866812 3.475230 6.139365 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186082 6.699462 44 H 8.005964 6.396879 7.120185 4.610760 3.131548 45 H 4.433124 8.677439 12.667092 7.032785 7.909948 46 H 4.909745 7.483960 10.182890 4.049923 6.147653 47 H 6.775522 10.845031 14.532568 8.508635 9.613468 48 H 7.118557 9.938785 12.446147 6.288775 8.243779 6 7 8 9 10 6 N 0.000000 7 N 5.089214 0.000000 8 N 6.961678 2.254286 0.000000 9 N 7.613555 10.717734 12.704454 0.000000 10 C 3.235819 2.974532 4.501510 10.399019 0.000000 11 C 2.497226 4.452111 5.944581 10.053885 1.562112 12 C 3.588002 2.428959 3.609080 10.453615 1.547259 13 C 4.676162 3.424826 4.416701 11.841524 1.535095 14 C 3.026060 5.383569 7.029999 10.099505 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702995 12.939788 2.577683 17 C 5.504728 3.703607 4.731830 12.236994 2.548759 18 C 1.377612 5.989422 7.754256 6.865815 4.444627 19 C 6.855701 5.240296 5.255679 14.236505 3.867899 20 C 6.839808 4.733161 5.278851 13.590107 3.844845 21 C 6.058142 2.198942 1.324473 12.296477 3.606687 22 C 2.315172 6.471045 7.940651 7.774611 4.816447 23 C 7.399808 5.388301 5.502418 14.509304 4.332995 24 C 2.454826 6.710386 8.605248 5.395752 5.557497 25 C 6.398162 1.323693 1.353545 11.752691 4.127465 26 C 3.746104 7.844109 9.620889 4.833157 6.830049 27 C 2.830774 6.578276 8.656191 4.833734 5.641951 28 C 4.880664 8.714302 10.557618 3.511189 7.934392 29 C 4.216427 7.589462 9.682760 3.511438 6.933384 30 C 5.073957 8.604831 10.590767 2.591976 7.984585 31 C 6.468516 9.740775 11.732022 1.163403 9.303485 32 H 3.329300 4.966681 6.102428 10.940453 2.143384 33 H 2.968727 2.734495 4.159890 9.481108 2.160950 34 H 4.073031 3.303544 3.919835 11.137653 2.194401 35 H 2.799427 5.293303 7.178514 9.319618 2.833970 36 H 4.064472 5.510479 6.986909 11.066661 2.768335 37 H 3.257090 6.387254 7.988587 10.134664 3.502392 38 H 3.793037 1.917693 4.052203 9.744820 1.934180 39 H 5.279633 3.545860 4.959923 11.538302 2.710562 40 H 7.586499 6.078246 5.814407 15.074201 4.730545 41 H 7.581765 5.306428 5.862095 14.000436 4.714285 42 H 6.411696 3.228129 2.153186 12.902527 4.016872 43 H 3.359291 7.332826 8.684259 7.746476 5.836375 44 H 7.099465 2.103222 2.150451 11.912606 4.961054 45 H 4.111195 8.214987 9.827264 5.633539 7.107928 46 H 2.449447 5.890251 8.050042 5.652386 4.881756 47 H 5.847228 9.636950 11.397937 3.494361 8.904535 48 H 4.844671 7.767289 9.924236 3.495017 7.272337 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815231 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129026 5.439159 22 C 3.914231 4.585996 6.197331 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583396 7.054600 5.333737 3.585148 25 C 5.644442 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.688997 8.337945 6.626004 4.732208 27 C 5.223898 5.877167 7.086933 5.359103 4.123814 28 C 7.366372 7.826523 9.445902 7.698090 5.979929 29 C 6.586787 7.142388 8.357136 6.633834 5.509511 30 C 7.548997 8.030336 9.460027 7.706648 6.310261 31 C 8.923410 9.354747 10.760556 9.011847 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239831 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787251 3.751533 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147912 5.092851 3.427756 5.608225 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943601 6.408219 5.626191 43 H 4.947976 5.465544 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036971 7.289508 6.982585 45 H 6.362580 6.835326 8.594929 6.947801 4.863973 46 H 4.570996 5.313862 6.256694 4.578296 3.716736 47 H 8.305868 8.710989 10.422559 8.681286 6.876334 48 H 7.049163 7.596709 8.616373 6.950455 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826228 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782012 4.309087 6.827791 4.543891 4.997728 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809830 1.470284 9.276087 9.178011 25 C 4.912316 4.342187 7.250768 5.585276 5.076640 26 C 9.127108 9.158260 2.511239 10.494064 10.524945 27 C 8.141646 7.607444 2.482774 9.440368 8.975640 28 C 10.326687 10.156569 3.780616 11.685561 11.535630 29 C 9.463125 8.776815 3.762801 10.745047 10.134835 30 C 10.483375 9.991459 4.273868 11.805608 11.364480 31 C 11.830069 11.210598 5.702421 13.137775 12.573772 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632057 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846260 4.098336 5.569163 4.994360 36 H 3.348041 3.009737 5.347772 4.130040 3.849012 37 H 4.528147 4.636827 4.296967 5.490142 5.579955 38 H 4.022974 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715227 4.803173 7.102691 4.405639 5.371487 43 H 7.581469 8.341008 2.220580 8.923393 9.593666 44 H 5.798616 4.892383 7.953316 6.368244 5.533443 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392125 6.661557 2.670898 8.643577 8.015157 47 H 11.250887 11.180221 4.655769 12.619485 12.558924 48 H 9.811376 8.868654 4.630109 11.037412 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078047 8.854813 0.000000 24 C 7.823614 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632887 7.947025 0.000000 26 C 8.830084 3.025596 11.106153 1.403782 9.024607 27 C 8.033538 3.778126 9.784107 1.403217 7.808552 28 C 9.876274 4.409581 12.213754 2.425957 9.857685 29 C 9.168147 4.960033 11.019555 2.426841 8.752759 30 C 10.034834 5.219181 12.180248 2.803777 9.738252 31 C 11.263748 6.624105 13.452006 4.232348 10.818133 32 H 4.950267 4.211275 4.844381 5.688427 6.038172 33 H 3.198200 3.824873 6.132031 4.664003 3.871289 34 H 2.646797 4.614960 5.108078 6.065501 4.137735 35 H 6.410641 4.871328 5.727627 4.901479 6.527761 36 H 6.153628 5.781522 4.316186 6.398552 6.582317 37 H 7.009715 4.634089 5.932931 5.355605 7.593208 38 H 3.677139 5.671150 5.124485 5.635211 3.138935 39 H 4.687769 7.285970 3.372922 7.434889 4.276764 40 H 5.058227 8.515227 2.162735 9.990023 6.336399 41 H 5.779352 9.439993 2.145526 9.850677 5.539503 42 H 1.081145 6.945169 5.175811 8.213249 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471458 44 H 3.136753 8.480563 6.223365 8.508577 1.081491 45 H 8.948305 2.727845 11.342776 2.165836 9.368864 46 H 7.467757 4.044524 8.888543 2.147345 7.142366 47 H 10.706134 5.068221 13.198767 3.408811 10.746320 48 H 9.523093 5.902198 11.179703 3.409988 8.887965 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708902 5.020570 6.821943 6.255219 7.063158 34 H 7.066275 6.558257 8.293719 7.864106 8.652186 35 H 6.255146 4.669637 7.192831 5.859470 7.028254 36 H 7.706670 6.350827 8.763923 7.593300 8.719447 37 H 6.541373 5.516140 7.632994 6.771014 7.737952 38 H 6.935039 5.329284 7.797758 6.404596 7.571072 39 H 8.812804 7.054081 9.703376 8.131122 9.404820 40 H 11.149471 10.261998 12.389701 11.594122 12.599187 41 H 11.223879 9.516793 12.161595 10.598427 11.881925 42 H 9.152443 8.580835 10.278422 9.771152 10.565839 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583580 8.222342 10.304541 9.046079 10.061659 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382960 3.251867 0.000000 34 H 10.015378 2.606353 1.778875 0.000000 35 H 8.269195 3.059450 4.266355 4.749416 0.000000 36 H 9.998156 2.496823 4.716713 4.527014 1.776029 37 H 9.045579 2.473855 4.854831 4.877627 1.774130 38 H 8.740966 4.034335 2.601022 3.460932 3.492713 39 H 10.555316 4.319344 4.530198 4.581150 3.546234 40 H 13.958036 4.494155 6.149628 4.650795 6.438179 41 H 13.028370 5.806304 6.602088 6.116052 5.556435 42 H 11.840573 4.914942 3.580305 2.546705 6.846373 43 H 6.634978 5.143112 4.667221 5.397810 5.926895 44 H 11.044996 6.969110 4.766343 5.189957 7.122296 45 H 4.580833 6.844875 5.867853 7.052028 6.736313 46 H 4.596554 5.573832 4.583401 6.086181 3.783282 47 H 2.676188 8.956406 7.685643 9.113511 8.221650 48 H 2.676179 8.048936 6.776243 8.410544 6.060084 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712193 2.412100 0.000000 40 H 4.931221 6.132754 6.056464 4.951067 0.000000 41 H 4.521624 6.288713 4.768498 2.498557 4.300578 42 H 6.420181 7.187040 4.508446 5.357779 4.701722 43 H 6.815414 5.592393 6.667609 8.347275 9.354873 44 H 7.266355 8.338939 3.662965 4.661077 7.154620 45 H 8.031781 6.782171 7.433343 9.307403 11.178186 46 H 5.501035 4.869590 4.466206 6.052935 9.516954 47 H 9.758060 8.562472 8.810653 10.753763 13.285687 48 H 7.826476 7.161987 6.521028 8.117801 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807103 4.167826 9.291376 0.000000 45 H 11.654815 9.148509 2.249663 10.009570 0.000000 46 H 8.508377 8.075558 4.798839 7.532948 4.298456 47 H 13.207277 11.061222 4.700575 11.198717 2.451503 48 H 10.550649 10.212727 6.348172 9.066515 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013587586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000509 -0.000003240 -0.000002146 2 9 0.000000320 -0.000002313 -0.000000770 3 9 -0.000000186 0.000001414 -0.000000230 4 8 -0.000000186 0.000001506 0.000000600 5 7 0.000000032 -0.000000939 0.000002796 6 7 0.000000037 -0.000000337 -0.000001384 7 7 -0.000000157 0.000000367 0.000003935 8 7 -0.000000132 -0.000001007 0.000005321 9 7 -0.000000287 0.000002426 -0.000000021 10 6 -0.000000031 0.000000074 0.000000091 11 6 0.000000127 -0.000000409 -0.000001688 12 6 0.000000079 -0.000001330 0.000001333 13 6 -0.000000084 0.000000391 0.000000048 14 6 -0.000000041 0.000001082 -0.000002839 15 6 0.000000113 -0.000000920 -0.000001630 16 6 0.000000180 -0.000000767 -0.000000465 17 6 -0.000000256 0.000001992 0.000000333 18 6 0.000000260 -0.000001223 -0.000001388 19 6 0.000000038 -0.000000482 -0.000000530 20 6 -0.000000256 0.000002357 0.000000263 21 6 0.000000126 -0.000001957 0.000003832 22 6 0.000000367 -0.000002749 -0.000001813 23 6 -0.000000123 0.000001088 -0.000000091 24 6 0.000000094 -0.000000463 -0.000001153 25 6 -0.000000193 0.000000090 0.000005053 26 6 0.000000331 -0.000001321 -0.000001276 27 6 -0.000000102 0.000001241 -0.000000804 28 6 0.000000108 -0.000000602 -0.000001108 29 6 -0.000000092 0.000001987 -0.000000405 30 6 -0.000000080 0.000001053 -0.000000551 31 6 -0.000000369 0.000001776 -0.000000208 32 1 0.000000242 -0.000001351 -0.000002138 33 1 0.000000111 -0.000001502 0.000001428 34 1 0.000000266 -0.000002492 0.000000881 35 1 -0.000000154 0.000002070 -0.000002451 36 1 -0.000000070 0.000001571 -0.000002910 37 1 0.000000072 0.000000721 -0.000004115 38 1 -0.000000253 0.000001550 0.000001776 39 1 -0.000000394 0.000002944 0.000000661 40 1 0.000000216 -0.000001456 -0.000000807 41 1 -0.000000451 0.000003573 0.000000525 42 1 0.000000222 -0.000003022 0.000003461 43 1 0.000000526 -0.000003798 -0.000002029 44 1 -0.000000389 0.000001214 0.000006080 45 1 0.000000368 -0.000002646 -0.000001598 46 1 -0.000000225 0.000001923 -0.000000669 47 1 0.000000167 -0.000001335 -0.000001086 48 1 -0.000000402 0.000003253 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000029 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 95 DE= 2.91D-11 DEPred=-4.30D-12 R=-6.77D+00 Trust test=-6.77D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00241 0.00305 0.00364 0.00479 Eigenvalues --- 0.00526 0.00989 0.01146 0.01397 0.01499 Eigenvalues --- 0.01794 0.01840 0.01971 0.02043 0.02067 Eigenvalues --- 0.02128 0.02143 0.02155 0.02165 0.02175 Eigenvalues --- 0.02188 0.02194 0.02202 0.02228 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02449 Eigenvalues --- 0.02505 0.02625 0.02917 0.02995 0.03871 Eigenvalues --- 0.04817 0.04923 0.05293 0.05582 0.05601 Eigenvalues --- 0.05691 0.05856 0.06105 0.06353 0.06740 Eigenvalues --- 0.07223 0.08028 0.08882 0.09327 0.12287 Eigenvalues --- 0.13474 0.14584 0.15286 0.15953 0.15987 Eigenvalues --- 0.16003 0.16005 0.16016 0.16021 0.16051 Eigenvalues --- 0.16069 0.16115 0.16488 0.16857 0.17435 Eigenvalues --- 0.17998 0.18684 0.19994 0.21024 0.22135 Eigenvalues --- 0.22602 0.22727 0.23080 0.23644 0.24075 Eigenvalues --- 0.24200 0.24305 0.24719 0.24958 0.25075 Eigenvalues --- 0.25095 0.25800 0.25870 0.26575 0.27194 Eigenvalues --- 0.27897 0.28632 0.29419 0.30479 0.31655 Eigenvalues --- 0.32500 0.33459 0.33872 0.34446 0.34503 Eigenvalues --- 0.34535 0.34626 0.34827 0.34877 0.35230 Eigenvalues --- 0.35408 0.35459 0.35464 0.35505 0.35532 Eigenvalues --- 0.35559 0.35635 0.35929 0.36138 0.36399 Eigenvalues --- 0.38353 0.41207 0.41376 0.42303 0.42673 Eigenvalues --- 0.43017 0.43822 0.44450 0.45354 0.46429 Eigenvalues --- 0.46459 0.46982 0.47150 0.47604 0.47920 Eigenvalues --- 0.47989 0.48702 0.50162 0.50793 0.51919 Eigenvalues --- 0.52980 0.54892 0.56102 0.57143 0.61061 Eigenvalues --- 0.64498 0.67042 1.27524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.04741574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74774 0.25226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.672091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714514 2.562699 2 9 0 -3.569187 -1.142761 1.731909 3 9 0 -7.010344 -1.112180 -1.438201 4 8 0 -0.873558 0.290269 -1.258483 5 7 0 -2.130712 2.040711 0.730745 6 7 0 1.550276 -1.017724 0.229861 7 7 0 -1.823374 2.743140 -0.382147 8 7 0 -3.484781 3.761557 0.751148 9 7 0 8.660958 0.929677 -1.670677 10 6 0 -1.561302 -0.209815 -0.138802 11 6 0 -0.886715 -1.562265 0.256174 12 6 0 -1.438144 0.801592 1.025628 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513699 -0.940735 15 6 0 0.478423 -1.383336 0.866207 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519363 -0.242484 -1.770090 18 6 0 2.652168 -0.968559 1.055227 19 6 0 -5.304170 -1.134882 0.170776 20 6 0 -4.851003 -0.456608 -2.113591 21 6 0 -3.122144 2.659646 1.390299 22 6 0 2.404217 -1.316041 2.361013 23 6 0 -5.722417 -0.899783 -1.130727 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665697 3.762724 -0.326434 26 6 0 5.113812 -0.522490 1.273533 27 6 0 4.033860 -0.212295 -0.863928 28 6 0 6.325765 -0.139222 0.723644 29 6 0 5.240867 0.172602 -1.425712 30 6 0 6.396817 0.211579 -0.633211 31 6 0 7.644689 0.607347 -1.205050 32 1 0 -1.527031 -2.012005 1.020954 33 1 0 -0.380153 1.026615 1.182498 34 1 0 -1.859324 0.401281 1.947617 35 1 0 -0.152186 -2.100517 -1.710749 36 1 0 -1.796841 -2.677964 -1.370244 37 1 0 -0.403921 -3.479713 -0.623558 38 1 0 -1.072261 1.245530 -1.315178 39 1 0 -2.815623 0.095719 -2.522177 40 1 0 -5.989074 -1.482684 0.934834 41 1 0 -5.210878 -0.286119 -3.121965 42 1 0 -3.535536 2.282942 2.315543 43 1 0 3.087329 -1.361051 3.197086 44 1 0 -2.680002 4.529053 -1.089427 45 1 0 5.080903 -0.791517 2.324002 46 1 0 3.135419 -0.243982 -1.469680 47 1 0 7.219380 -0.110141 1.337843 48 1 0 5.294574 0.443820 -2.474757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075918 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130652 4.811920 7 N 5.930666 4.755767 6.548542 2.772488 1.351441 8 N 7.156479 5.002134 6.401262 4.786120 2.189802 9 N 9.352683 12.862699 15.805472 9.564818 11.111317 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672593 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420112 2.919235 14 C 3.916174 4.081851 6.380765 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400983 5.660118 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959275 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140506 5.872916 23 C 7.497789 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641546 11.141221 5.201010 6.619005 25 C 7.072800 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717184 12.437700 6.551357 7.703749 27 C 4.977178 8.087673 11.095676 4.948838 6.754330 28 C 6.077504 9.996687 13.545184 7.479542 8.732935 29 C 6.294682 9.450809 12.318400 6.117843 7.904449 30 C 6.767070 10.331953 13.496381 7.297637 8.827505 31 C 8.191641 11.723464 14.757409 8.524314 10.067786 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944197 6.934366 2.537869 5.198580 36 H 4.784385 3.888626 5.443979 3.110522 5.176052 37 H 3.821409 4.585682 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755747 5.453891 42 H 5.866810 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186080 6.699461 44 H 8.005960 6.396879 7.120183 4.610760 3.131548 45 H 4.433125 8.677442 12.667093 7.032785 7.909954 46 H 4.909745 7.483964 10.182891 4.049929 6.147668 47 H 6.775523 10.845034 14.532569 8.508636 9.613478 48 H 7.118557 9.938789 12.446148 6.288780 8.243797 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717750 12.704478 0.000000 10 C 3.235822 2.974533 4.501509 10.399024 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588009 2.428959 3.609080 10.453628 1.547259 13 C 4.676164 3.424827 4.416698 11.841527 1.535095 14 C 3.026057 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702992 12.939792 2.577683 17 C 5.504729 3.703608 4.731826 12.236996 2.548759 18 C 1.377612 5.989427 7.754264 6.865815 4.444629 19 C 6.855701 5.240298 5.255675 14.236508 3.867899 20 C 6.839809 4.733162 5.278846 13.590109 3.844845 21 C 6.058149 2.198942 1.324473 12.296498 3.606686 22 C 2.315172 6.471044 7.940653 7.774611 4.816446 23 C 7.399809 5.388302 5.502414 14.509306 4.332995 24 C 2.454826 6.710395 8.605261 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752713 4.127464 26 C 3.746104 7.844116 9.620901 4.833157 6.830051 27 C 2.830774 6.578290 8.656208 4.833733 5.641955 28 C 4.880664 8.714313 10.557634 3.511189 7.934395 29 C 4.216427 7.589479 9.682781 3.511438 6.933389 30 C 5.073957 8.604845 10.590787 2.591975 7.984590 31 C 6.468516 9.740790 11.732044 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968735 2.734495 4.159891 9.481123 2.160950 34 H 4.073037 3.303543 3.919835 11.137665 2.194402 35 H 2.799425 5.293304 7.178513 9.319613 2.833969 36 H 4.064471 5.510481 6.986907 11.066657 2.768336 37 H 3.257084 6.387255 7.988586 10.134654 3.502392 38 H 3.793041 1.917694 4.052203 9.744829 1.934180 39 H 5.279634 3.545860 4.959919 11.538304 2.710563 40 H 7.586499 6.078247 5.814404 15.074204 4.730544 41 H 7.581766 5.306429 5.862090 14.000437 4.714285 42 H 6.411704 3.228129 2.153186 12.902548 4.016870 43 H 3.359291 7.332823 8.684259 7.746477 5.836374 44 H 7.099472 2.103222 2.150451 11.912629 4.961053 45 H 4.111195 8.214991 9.827273 5.633539 7.107930 46 H 2.449447 5.890267 8.050060 5.652385 4.881761 47 H 5.847228 9.636959 11.397953 3.494361 8.904538 48 H 4.844671 7.767308 9.924260 3.495017 7.272343 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157751 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585997 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583404 7.054602 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689004 8.337947 6.626002 4.732209 27 C 5.223898 5.877178 7.086936 5.359098 4.123814 28 C 7.366372 7.826532 9.445904 7.698086 5.979929 29 C 6.586787 7.142400 8.357139 6.633828 5.509511 30 C 7.548997 8.030347 9.460030 7.706643 6.310261 31 C 8.923410 9.354759 10.760559 9.011842 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034028 42 H 5.103222 2.873558 3.943598 6.408217 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835331 8.594931 6.947800 4.863973 46 H 4.570995 5.313875 6.256697 4.578291 3.716736 47 H 8.305868 8.710997 10.422561 8.681283 6.876334 48 H 7.049162 7.596722 8.616376 6.950449 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827798 4.543887 4.997723 22 C 6.662684 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178012 25 C 4.912315 4.342185 7.250774 5.585275 5.076638 26 C 9.127110 9.158261 2.511240 10.494067 10.524945 27 C 8.141649 7.607446 2.482774 9.440370 8.975642 28 C 10.326690 10.156570 3.780616 11.685563 11.535631 29 C 9.463128 8.776817 3.762801 10.745050 10.134837 30 C 10.483378 9.991461 4.273868 11.805610 11.364481 31 C 11.830072 11.210600 5.702421 13.137778 12.573773 32 H 2.737820 3.858823 4.307628 3.969751 4.826326 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893270 4.122076 4.798581 4.169403 5.116594 35 H 4.550983 3.846257 4.098335 5.569159 4.994357 36 H 3.348038 3.009738 5.347771 4.130036 3.849012 37 H 4.528146 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715223 4.803169 7.102699 4.405634 5.371482 43 H 7.581470 8.341008 2.220580 8.923394 9.593666 44 H 5.798615 4.892381 7.953321 6.368243 5.533441 45 H 9.240206 9.540839 2.745885 10.611504 10.883343 46 H 7.392128 6.661559 2.670899 8.643579 8.015158 47 H 11.250890 11.180223 4.655769 12.619487 12.558925 48 H 9.811379 8.868656 4.630109 11.037415 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823626 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632885 7.947036 0.000000 26 C 8.830096 3.025597 11.106155 1.403782 9.024617 27 C 8.033554 3.778126 9.784108 1.403217 7.808568 28 C 9.876289 4.409582 12.213756 2.425957 9.857699 29 C 9.168166 4.960033 11.019556 2.426841 8.752779 30 C 10.034851 5.219181 12.180249 2.803777 9.738270 31 C 11.263768 6.624105 13.452007 4.232348 10.818153 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664014 3.871290 34 H 2.646796 4.614962 5.108078 6.065509 4.137734 35 H 6.410640 4.871329 5.727623 4.901477 6.527761 36 H 6.153625 5.781523 4.316184 6.398550 6.582317 37 H 7.009714 4.634089 5.932931 5.355599 7.593208 38 H 3.677139 5.671149 5.124485 5.635216 3.138935 39 H 4.687766 7.285969 3.372922 7.434890 4.276761 40 H 5.058224 8.515227 2.162735 9.990025 6.336398 41 H 5.779348 9.439992 2.145526 9.850677 5.539500 42 H 1.081145 6.945172 5.175806 8.213261 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471456 44 H 3.136752 8.480563 6.223363 8.508588 1.081491 45 H 8.948313 2.727846 11.342778 2.165836 9.368870 46 H 7.467773 4.044524 8.888545 2.147345 7.142384 47 H 10.706148 5.068221 13.198769 3.408811 10.746332 48 H 9.523114 5.902198 11.179704 3.409988 8.887988 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708910 5.020584 6.821953 6.255234 7.063172 34 H 7.066283 6.558268 8.293728 7.864118 8.652197 35 H 6.255145 4.669633 7.192829 5.859465 7.028251 36 H 7.706669 6.350823 8.763920 7.593295 8.719444 37 H 6.541367 5.516131 7.632987 6.771003 7.737943 38 H 6.935042 5.329292 7.797764 6.404606 7.571080 39 H 8.812805 7.054083 9.703377 8.131124 9.404821 40 H 11.149473 10.262000 12.389703 11.594124 12.599189 41 H 11.223880 9.516794 12.161595 10.598427 11.881926 42 H 9.152456 8.580851 10.278437 9.771171 10.565857 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583590 8.222358 10.304555 9.046099 10.061677 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382974 3.251866 0.000000 34 H 10.015390 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266357 4.749416 0.000000 36 H 9.998152 2.496823 4.716715 4.527014 1.776029 37 H 9.045569 2.473856 4.854832 4.877628 1.774130 38 H 8.740974 4.034335 2.601023 3.460932 3.492714 39 H 10.555317 4.319345 4.530199 4.581150 3.546233 40 H 13.958038 4.494154 6.149627 4.650794 6.438175 41 H 13.028371 5.806305 6.602088 6.116052 5.556432 42 H 11.840593 4.914939 3.580307 2.546705 6.846372 43 H 6.634978 5.143113 4.667220 5.397811 5.926897 44 H 11.045017 6.969109 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867858 7.052034 6.736313 46 H 4.596554 5.573831 4.583416 6.086192 3.783276 47 H 2.676188 8.956406 7.685652 9.113520 8.221648 48 H 2.676179 8.048935 6.776259 8.410556 6.060078 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187039 4.508446 5.357775 4.701717 43 H 6.815414 5.592394 6.667607 8.347275 9.354874 44 H 7.266355 8.338939 3.662965 4.661075 7.154619 45 H 8.031780 6.782168 7.433345 9.307404 11.178188 46 H 5.501031 4.869579 4.466216 6.052937 9.516955 47 H 9.758058 8.562466 8.810657 10.753764 13.285690 48 H 7.826471 7.161975 6.521039 8.117803 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807101 4.167826 9.291374 0.000000 45 H 11.654816 9.148519 2.249663 10.009576 0.000000 46 H 8.508377 8.075574 4.798840 7.532966 4.298456 47 H 13.207277 11.061237 4.700576 11.198729 2.451503 48 H 10.550650 10.212747 6.348173 9.066539 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011332492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000550 -0.000003030 -0.000002211 2 9 0.000000278 -0.000002311 -0.000000821 3 9 -0.000000238 0.000001409 -0.000000231 4 8 -0.000000235 0.000001535 0.000000601 5 7 -0.000000024 -0.000000849 0.000002867 6 7 0.000000061 -0.000000134 -0.000001562 7 7 -0.000000354 0.000000205 0.000003943 8 7 -0.000000235 -0.000000983 0.000005363 9 7 -0.000000324 0.000002431 -0.000000001 10 6 -0.000000111 0.000000066 0.000000143 11 6 0.000000108 -0.000000365 -0.000001710 12 6 0.000000056 -0.000001235 0.000001338 13 6 -0.000000151 0.000000391 -0.000000079 14 6 -0.000000025 0.000001097 -0.000002862 15 6 0.000000033 -0.000001251 -0.000001485 16 6 0.000000207 -0.000000741 -0.000000457 17 6 -0.000000115 0.000001973 0.000000517 18 6 0.000000281 -0.000001216 -0.000001239 19 6 0.000000137 -0.000000485 -0.000000417 20 6 -0.000000267 0.000002366 0.000000215 21 6 0.000000308 -0.000002202 0.000003860 22 6 0.000000348 -0.000002894 -0.000001827 23 6 -0.000000130 0.000001093 -0.000000128 24 6 0.000000116 -0.000000439 -0.000001149 25 6 0.000000019 0.000000242 0.000004920 26 6 0.000000302 -0.000001347 -0.000001261 27 6 -0.000000115 0.000001246 -0.000000821 28 6 0.000000103 -0.000000584 -0.000001100 29 6 -0.000000101 0.000001993 -0.000000424 30 6 -0.000000117 0.000001036 -0.000000502 31 6 -0.000000225 0.000001799 -0.000000272 32 1 0.000000273 -0.000001347 -0.000002141 33 1 0.000000114 -0.000001510 0.000001437 34 1 0.000000304 -0.000002507 0.000000849 35 1 -0.000000158 0.000002068 -0.000002444 36 1 -0.000000069 0.000001582 -0.000002907 37 1 0.000000071 0.000000717 -0.000004098 38 1 -0.000000219 0.000001506 0.000001799 39 1 -0.000000400 0.000002933 0.000000641 40 1 0.000000184 -0.000001452 -0.000000830 41 1 -0.000000466 0.000003570 0.000000515 42 1 0.000000221 -0.000003004 0.000003436 43 1 0.000000530 -0.000003815 -0.000002043 44 1 -0.000000402 0.000001247 0.000006056 45 1 0.000000356 -0.000002654 -0.000001608 46 1 -0.000000248 0.000001925 -0.000000660 47 1 0.000000175 -0.000001336 -0.000001099 48 1 -0.000000404 0.000003263 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000042 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 96 DE= -6.82D-12 DEPred=-1.67D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00054 0.00198 0.00311 0.00356 0.00501 Eigenvalues --- 0.00527 0.00984 0.01141 0.01400 0.01498 Eigenvalues --- 0.01793 0.01844 0.01969 0.02043 0.02066 Eigenvalues --- 0.02128 0.02144 0.02154 0.02166 0.02175 Eigenvalues --- 0.02189 0.02194 0.02203 0.02227 0.02232 Eigenvalues --- 0.02238 0.02261 0.02267 0.02283 0.02448 Eigenvalues --- 0.02504 0.02624 0.02919 0.02988 0.03863 Eigenvalues --- 0.04832 0.04923 0.05287 0.05587 0.05603 Eigenvalues --- 0.05690 0.05852 0.06100 0.06359 0.06734 Eigenvalues --- 0.07234 0.08038 0.08894 0.09346 0.12309 Eigenvalues --- 0.13460 0.14660 0.15265 0.15957 0.15988 Eigenvalues --- 0.16004 0.16005 0.16013 0.16020 0.16056 Eigenvalues --- 0.16070 0.16114 0.16480 0.16889 0.17443 Eigenvalues --- 0.17991 0.18647 0.19942 0.21036 0.22145 Eigenvalues --- 0.22605 0.22742 0.23066 0.23665 0.24121 Eigenvalues --- 0.24199 0.24292 0.24726 0.24957 0.25084 Eigenvalues --- 0.25094 0.25807 0.25875 0.26576 0.27203 Eigenvalues --- 0.27939 0.28639 0.29436 0.30456 0.31689 Eigenvalues --- 0.32430 0.33436 0.33960 0.34447 0.34505 Eigenvalues --- 0.34536 0.34615 0.34772 0.34889 0.35245 Eigenvalues --- 0.35408 0.35467 0.35474 0.35509 0.35533 Eigenvalues --- 0.35559 0.35635 0.35915 0.36140 0.36453 Eigenvalues --- 0.38354 0.41087 0.41399 0.42329 0.42705 Eigenvalues --- 0.42993 0.43880 0.44436 0.45433 0.46444 Eigenvalues --- 0.46645 0.46968 0.47338 0.47608 0.47978 Eigenvalues --- 0.48222 0.48738 0.50020 0.50853 0.51919 Eigenvalues --- 0.53058 0.54910 0.56172 0.57108 0.61157 Eigenvalues --- 0.64425 0.67415 1.27500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.60695367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.37246040D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 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D11 1.10579 0.00000 0.00000 0.00001 0.00001 1.10579 D12 -3.11957 0.00000 0.00000 0.00001 0.00001 -3.11957 D13 2.12754 0.00000 0.00000 0.00001 0.00001 2.12755 D14 -2.06851 0.00000 0.00000 0.00001 0.00001 -2.06850 D15 -0.01069 0.00000 0.00000 0.00001 0.00001 -0.01068 D16 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 -0.00000 0.00000 -0.00001 -0.00001 -3.11537 D19 0.03307 0.00000 0.00000 -0.00001 -0.00001 0.03306 D20 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 -0.00000 0.00000 0.00000 0.00000 -3.12053 D22 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D23 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13697 D24 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00683 D27 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00000 0.00001 0.00001 -0.92418 D31 1.24686 0.00000 0.00000 0.00001 0.00001 1.24687 D32 -2.98856 0.00000 0.00000 0.00001 0.00001 -2.98856 D33 -2.99430 0.00000 0.00000 0.00001 0.00001 -2.99429 D34 -0.82325 0.00000 0.00000 0.00001 0.00001 -0.82325 D35 1.22451 0.00000 0.00000 0.00001 0.00001 1.22452 D36 1.17201 -0.00000 0.00000 0.00001 0.00001 1.17202 D37 -2.94013 0.00000 0.00000 0.00001 0.00001 -2.94012 D38 -0.89236 -0.00000 0.00000 0.00001 0.00001 -0.89235 D39 1.15754 -0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 0.93805 D67 -0.11002 0.00000 0.00000 0.00002 0.00002 -0.11000 D68 3.00024 0.00000 0.00000 0.00002 0.00002 3.00027 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D87 -3.14071 -0.00000 0.00000 -0.00001 -0.00001 -3.14071 D88 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11816 -0.00000 0.00000 0.00003 0.00003 -3.11813 D90 0.02378 0.00000 0.00000 0.00003 0.00003 0.02381 D91 0.02252 0.00000 0.00000 0.00004 0.00004 0.02256 D92 -3.11872 0.00000 0.00000 0.00004 0.00004 -3.11869 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00233 0.00000 0.00000 0.00001 0.00001 0.00233 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D107 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.981242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714559 2.562695 2 9 0 -3.569182 -1.142738 1.731922 3 9 0 -7.010357 -1.112164 -1.438168 4 8 0 -0.873559 0.290236 -1.258502 5 7 0 -2.130683 2.040710 0.730716 6 7 0 1.550268 -1.017732 0.229865 7 7 0 -1.823348 2.743122 -0.382189 8 7 0 -3.484726 3.761577 0.751115 9 7 0 8.660930 0.929760 -1.670651 10 6 0 -1.561300 -0.209831 -0.138811 11 6 0 -0.886721 -1.562282 0.256175 12 6 0 -1.438126 0.801588 1.025608 13 6 0 -3.038212 -0.457611 -0.476234 14 6 0 -0.805323 -2.513725 -0.940727 15 6 0 0.478417 -1.383358 0.866208 16 6 0 -3.968980 -0.907478 0.461869 17 6 0 -3.519370 -0.242502 -1.770087 18 6 0 2.652162 -0.968578 1.055230 19 6 0 -5.304174 -1.134862 0.170799 20 6 0 -4.851014 -0.456619 -2.113579 21 6 0 -3.122098 2.659668 1.390275 22 6 0 2.404215 -1.316081 2.361011 23 6 0 -5.722427 -0.899774 -1.130704 24 6 0 3.948866 -0.565545 0.491443 25 6 0 -2.665654 3.762719 -0.326477 26 6 0 5.113811 -0.522537 1.273528 27 6 0 4.033836 -0.212231 -0.863905 28 6 0 6.325760 -0.139248 0.723644 29 6 0 5.240838 0.172687 -1.425685 30 6 0 6.396797 0.211620 -0.633195 31 6 0 7.644665 0.607411 -1.205029 32 1 0 -1.527040 -2.012012 1.020957 33 1 0 -0.380132 1.026601 1.182470 34 1 0 -1.859305 0.401289 1.947603 35 1 0 -0.152192 -2.100553 -1.710743 36 1 0 -1.796853 -2.677983 -1.370238 37 1 0 -0.403942 -3.479740 -0.623543 38 1 0 -1.072253 1.245499 -1.315205 39 1 0 -2.815632 0.095685 -2.522182 40 1 0 -5.989077 -1.482649 0.934865 41 1 0 -5.210893 -0.286139 -3.121952 42 1 0 -3.535485 2.282981 2.315528 43 1 0 3.087327 -1.361100 3.197083 44 1 0 -2.679957 4.529040 -1.089479 45 1 0 5.080914 -0.791618 2.323983 46 1 0 3.135387 -0.243884 -1.469647 47 1 0 7.219383 -0.110202 1.337833 48 1 0 5.294535 0.443956 -2.474716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611027 4.273457 6.297562 0.000000 5 N 5.075942 3.634011 6.201281 2.932833 0.000000 6 N 2.562360 5.336719 8.722130 3.130648 4.811894 7 N 5.930692 4.755766 6.548541 2.772485 1.351441 8 N 7.156502 5.002142 6.401280 4.786122 2.189802 9 N 9.352683 12.862675 15.805465 9.564797 11.111242 10 C 3.861527 2.898542 5.674042 1.405974 2.478953 11 C 2.833195 3.090217 6.369641 2.392957 3.841117 12 C 3.672615 2.969964 6.386110 2.407773 1.449835 13 C 5.017663 2.372190 4.139045 2.420111 2.919237 14 C 3.916163 4.081860 6.380774 2.822735 5.029232 15 C 1.749953 4.146133 7.839990 3.023764 4.306972 16 C 5.229512 1.352117 3.591937 3.738425 3.484742 17 C 6.259417 3.616210 3.612959 2.746970 3.659990 18 C 2.538000 6.260460 9.980076 4.400986 5.660100 19 C 6.536698 2.333958 2.345283 4.868691 4.524247 20 C 7.405278 4.111171 2.355564 4.136314 4.661208 21 C 5.959296 3.843813 6.111085 4.205491 1.342024 22 C 1.711993 6.008933 10.154285 5.140519 5.872922 23 C 7.497788 3.590282 1.341047 4.994394 5.001195 24 C 3.979127 7.641531 11.141220 5.201006 6.618968 25 C 7.072825 5.396006 6.623955 4.017265 2.090255 26 C 4.702404 8.717176 12.437701 6.551365 7.703738 27 C 4.977177 8.087648 11.095669 4.948809 6.754248 28 C 6.077504 9.996674 13.545184 7.479542 8.732909 29 C 6.294681 9.450782 12.318392 6.117812 7.904360 30 C 6.767070 10.331932 13.496376 7.297621 8.827443 31 C 8.191641 11.723441 14.757404 8.524295 10.067715 32 H 2.767162 2.330548 6.076495 3.305045 4.107698 33 H 3.271020 3.895892 7.443249 2.596931 2.072904 34 H 3.416353 2.313919 6.347229 3.356059 2.059650 35 H 4.384966 4.944206 6.934381 2.537866 5.198578 36 H 4.784377 3.888640 5.443990 3.110511 5.176052 37 H 3.821390 4.585688 7.064967 3.851808 5.940625 38 H 5.208275 4.606876 6.390209 0.977354 2.436889 39 H 6.469729 4.494322 4.497745 2.325163 3.851444 40 H 6.938229 2.570356 2.609896 5.841447 5.229048 41 H 8.360966 5.195101 2.599138 4.755745 5.453895 42 H 5.866828 3.475239 6.139379 4.881656 2.131617 43 H 2.446111 6.819347 11.113539 6.186095 6.699471 44 H 8.005986 6.396881 7.120192 4.610759 3.131548 45 H 4.433127 8.677442 12.667098 7.032807 7.909976 46 H 4.909743 7.483932 10.182879 4.049879 6.147558 47 H 6.775524 10.845025 14.532571 8.508644 9.613467 48 H 7.118556 9.938757 12.446136 6.288735 8.243681 6 7 8 9 10 6 N 0.000000 7 N 5.089196 0.000000 8 N 6.961656 2.254286 0.000000 9 N 7.613554 10.717672 12.704373 0.000000 10 C 3.235812 2.974530 4.501513 10.399000 0.000000 11 C 2.497227 4.452109 5.944583 10.053883 1.562112 12 C 3.587984 2.428959 3.609080 10.453572 1.547259 13 C 4.676159 3.424826 4.416708 11.841510 1.535096 14 C 3.026068 5.383565 7.030003 10.099520 2.553918 15 C 1.299030 4.887172 6.495391 8.873538 2.558843 16 C 5.525222 4.317760 4.703003 12.939773 2.577683 17 C 5.504727 3.703607 4.731840 12.236985 2.548758 18 C 1.377612 5.989413 7.754240 6.865815 4.444625 19 C 6.855697 5.240296 5.255689 14.236493 3.867899 20 C 6.839809 4.733161 5.278863 13.590101 3.844845 21 C 6.058120 2.198941 1.324473 12.296406 3.606690 22 C 2.315172 6.471055 7.940655 7.774612 4.816452 23 C 7.399807 5.388301 5.502431 14.509296 4.332995 24 C 2.454826 6.710362 8.605214 5.395751 5.557489 25 C 6.398143 1.323693 1.353545 11.752616 4.127466 26 C 3.746104 7.844112 9.620883 4.833157 6.830051 27 C 2.830773 6.578204 8.656109 4.833733 5.641925 28 C 4.880663 8.714291 10.557595 3.511189 7.934389 29 C 4.216427 7.589383 9.682668 3.511438 6.933358 30 C 5.073956 8.604783 10.590704 2.591975 7.984570 31 C 6.468515 9.740718 11.731948 1.163403 9.303467 32 H 3.329301 4.966681 6.102433 10.940453 2.143384 33 H 2.968703 2.734497 4.159888 9.481058 2.160950 34 H 4.073013 3.303543 3.919835 11.137611 2.194401 35 H 2.799434 5.293298 7.178516 9.319631 2.833970 36 H 4.064478 5.510474 6.986916 11.066674 2.768334 37 H 3.257103 6.387251 7.988591 10.134694 3.502392 38 H 3.793029 1.917691 4.052204 9.744787 1.934180 39 H 5.279634 3.545860 4.959932 11.538295 2.710562 40 H 7.586494 6.078246 5.814417 15.074188 4.730545 41 H 7.581768 5.306429 5.862108 14.000434 4.714285 42 H 6.411675 3.228129 2.153186 12.902456 4.016876 43 H 3.359291 7.332841 8.684265 7.746478 5.836381 44 H 7.099447 2.103222 2.150451 11.912527 4.961054 45 H 4.111195 8.215022 9.827293 5.633538 7.107943 46 H 2.449446 5.890146 8.049932 5.652386 4.881717 47 H 5.847228 9.636956 11.397932 3.494361 8.904538 48 H 4.844670 7.767180 9.924113 3.495017 7.272301 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070692 0.000000 15 C 1.505907 2.910762 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815237 4.491024 17 C 3.574689 3.638353 1.397083 3.634879 4.922795 18 C 3.676230 4.456996 5.914966 4.280832 2.221021 19 C 4.438904 4.407591 2.451919 4.834917 5.829554 20 C 4.749089 4.804725 2.442775 4.687738 6.175825 21 C 4.909985 2.534010 3.634326 6.129030 5.439156 22 C 3.914231 4.586001 6.197333 4.757831 2.438782 23 C 5.074091 5.089160 2.798008 5.178691 6.532379 24 C 4.942847 5.583374 7.054595 5.333744 3.585148 25 C 5.644442 3.478974 4.239389 6.575096 6.147340 26 C 6.174339 6.688995 8.337948 6.626002 4.732209 27 C 5.223897 5.877113 7.086915 5.359126 4.123813 28 C 7.366372 7.826511 9.445900 7.698091 5.979929 29 C 6.586786 7.142332 8.357117 6.633857 5.509510 30 C 7.548996 8.030300 9.460016 7.706660 6.310260 31 C 8.923409 9.354707 10.760542 9.011860 7.720640 32 H 1.094147 2.815008 2.634651 2.149604 2.107371 33 H 2.795884 1.092973 3.466926 4.150019 2.577795 34 H 2.768114 1.089819 2.828872 4.236819 3.133580 35 H 2.167495 4.190902 3.542934 1.090969 2.748220 36 H 2.172176 4.239832 2.696343 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718958 38 H 3.222931 2.410461 2.733029 3.787248 3.751537 39 H 3.766805 3.870740 2.131098 3.653951 4.951718 40 H 5.147912 5.092851 3.427756 5.608233 6.468621 41 H 5.633715 5.711319 3.427793 5.397123 7.034029 42 H 5.103227 2.873558 3.943610 6.408227 5.626187 43 H 4.947976 5.465551 7.199429 5.796786 3.498554 44 H 6.490815 4.462021 5.036974 7.289507 6.982585 45 H 6.362580 6.835347 8.594940 6.947789 4.863974 46 H 4.570994 5.313787 6.256666 4.578332 3.716734 47 H 8.305868 8.710988 10.422562 8.681282 6.876334 48 H 7.049162 7.596636 8.616346 6.950486 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647957 6.826230 0.000000 19 C 1.385340 2.783679 8.007068 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782020 4.309095 6.827774 4.543900 4.997738 22 C 6.662680 7.301192 1.373790 8.015555 8.567320 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925281 7.809830 1.470284 9.276082 9.178012 25 C 4.912320 4.342193 7.250755 5.585282 5.076647 26 C 9.127106 9.158266 2.511240 10.494064 10.524950 27 C 8.141629 7.607432 2.482774 9.440355 8.975632 28 C 10.326683 10.156571 3.780617 11.685557 11.535633 29 C 9.463106 8.776802 3.762801 10.745033 10.134826 30 C 10.483362 9.991453 4.273868 11.805598 11.364477 31 C 11.830054 11.210590 5.702421 13.137764 12.573767 32 H 2.737818 3.858818 4.307628 3.969748 4.826320 33 H 4.140019 4.492553 3.632042 5.471891 5.749145 34 H 2.893269 4.122075 4.798562 4.169402 5.116593 35 H 4.550994 3.846266 4.098338 5.569172 4.994369 36 H 3.348050 3.009737 5.347775 4.130051 3.849015 37 H 4.528151 4.636827 4.296973 5.490147 5.579957 38 H 4.022975 2.899905 4.938862 5.077743 4.220621 39 H 3.352776 1.084096 6.620219 3.867717 2.148203 40 H 2.152984 3.867064 8.657353 1.083441 3.411882 41 H 3.843460 2.165800 8.929849 3.401653 1.084155 42 H 3.715238 4.803184 7.102672 4.405652 5.371500 43 H 7.581467 8.341013 2.220580 8.923389 9.593668 44 H 5.798619 4.892387 7.953305 6.368249 5.533449 45 H 9.240210 9.540851 2.745886 10.611507 10.883354 46 H 7.392100 6.661536 2.670898 8.643558 8.015142 47 H 11.250886 11.180228 4.655769 12.619484 12.558930 48 H 9.811351 8.868633 4.630109 11.037393 10.191840 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078058 8.854812 0.000000 24 C 7.823582 2.538609 9.812084 0.000000 25 C 2.091005 7.662923 5.632893 7.946996 0.000000 26 C 8.830077 3.025598 11.106156 1.403782 9.024607 27 C 8.033463 3.778126 9.784098 1.403217 7.808472 28 C 9.876251 4.409583 12.213755 2.425957 9.857668 29 C 9.168064 4.960033 11.019545 2.426841 8.752669 30 C 10.034776 5.219182 12.180242 2.803777 9.738193 31 C 11.263682 6.624106 13.451999 4.232348 10.818064 32 H 4.950273 4.211274 4.844377 5.688427 6.038174 33 H 3.198198 3.824880 6.132032 4.663976 3.871289 34 H 2.646797 4.614961 5.108077 6.065478 4.137735 35 H 6.410644 4.871323 5.727637 4.901485 6.527760 36 H 6.153635 5.781519 4.316194 6.398558 6.582318 37 H 7.009719 4.634083 5.932935 5.355620 7.593208 38 H 3.677140 5.671162 5.124486 5.635201 3.138934 39 H 4.687776 7.285977 3.372922 7.434890 4.276769 40 H 5.058237 8.515221 2.162735 9.990016 6.336404 41 H 5.779363 9.439996 2.145526 9.850679 5.539510 42 H 1.081145 6.945167 5.175825 8.213215 3.150622 43 H 7.614991 1.080595 9.826206 2.948837 8.471470 44 H 3.136753 8.480573 6.223371 8.508549 1.081491 45 H 8.948329 2.727848 11.342784 2.165836 9.368898 46 H 7.467656 4.044523 8.888529 2.147345 7.142254 47 H 10.706127 5.068223 13.198770 3.408811 10.746321 48 H 9.522985 5.902198 11.179688 3.409988 8.887842 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141276 8.078497 7.520848 8.394520 33 H 5.708899 5.020505 6.821928 6.255153 7.063115 34 H 7.066271 6.558208 8.293705 7.864055 8.652151 35 H 6.255142 4.669660 7.192831 5.859493 7.028265 36 H 7.706668 6.350846 8.763924 7.593319 8.719458 37 H 6.541370 5.516182 7.632999 6.771056 7.737976 38 H 6.935047 5.329240 7.797757 6.404549 7.571047 39 H 8.812813 7.054070 9.703382 8.131110 9.404816 40 H 11.149468 10.261985 12.389695 11.594108 12.599176 41 H 11.223887 9.516788 12.161601 10.598421 11.881925 42 H 9.152432 8.580763 10.278396 9.771072 10.565781 43 H 2.917171 4.325205 4.254206 5.325420 5.300667 44 H 9.583582 8.222260 10.304526 9.045984 10.061599 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159900 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382913 3.251870 0.000000 34 H 10.015339 2.606357 1.778875 0.000000 35 H 8.269208 3.059450 4.266348 4.749415 0.000000 36 H 9.998168 2.496824 4.716711 4.527017 1.776029 37 H 9.045606 2.473854 4.854828 4.877628 1.774130 38 H 8.740935 4.034335 2.601024 3.460932 3.492710 39 H 10.555310 4.319339 4.530200 4.581149 3.546238 40 H 13.958023 4.494153 6.149627 4.650793 6.438188 41 H 13.028369 5.806299 6.602090 6.116051 5.556444 42 H 11.840507 4.914950 3.580302 2.546706 6.846378 43 H 6.634979 5.143111 4.667232 5.397813 5.926890 44 H 11.044924 6.969112 4.766343 5.189957 7.122294 45 H 4.580832 6.844874 5.867878 7.052045 6.736300 46 H 4.596554 5.573833 4.583310 6.086115 3.783322 47 H 2.676188 8.956406 7.685641 9.113507 8.221644 48 H 2.676179 8.048938 6.776158 8.410478 6.060117 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990211 4.822127 0.000000 39 H 3.171454 4.712191 2.412102 0.000000 40 H 4.931233 6.132760 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768500 2.498557 4.300578 42 H 6.420193 7.187047 4.508447 5.357787 4.701735 43 H 6.815410 5.592385 6.667623 8.347283 9.354866 44 H 7.266353 8.338938 3.662964 4.661081 7.154624 45 H 8.031770 6.782150 7.433371 9.307420 11.178188 46 H 5.501065 4.869651 4.466134 6.052913 9.516936 47 H 9.758056 8.562468 8.810662 10.753773 13.285684 48 H 7.826504 7.162043 6.520960 8.117780 11.943908 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485523 7.610395 0.000000 44 H 5.807110 4.167826 9.291390 0.000000 45 H 11.654828 9.148528 2.249667 10.009608 0.000000 46 H 8.508366 8.075465 4.798839 7.532832 4.298456 47 H 13.207286 11.061211 4.700579 11.198721 2.451503 48 H 10.550638 10.212624 6.348173 9.066383 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478953 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741267 0.0622988 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3019165911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2256 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000398 -0.000003359 -0.000001974 2 9 0.000000360 -0.000002342 -0.000000650 3 9 -0.000000051 0.000001435 -0.000000199 4 8 -0.000000159 0.000001473 0.000000624 5 7 0.000000103 -0.000001116 0.000002895 6 7 0.000000047 -0.000000405 -0.000001203 7 7 -0.000000036 0.000000592 0.000003738 8 7 0.000000066 -0.000001152 0.000005258 9 7 -0.000000210 0.000002438 -0.000000056 10 6 0.000000052 0.000000100 0.000000029 11 6 0.000000162 -0.000000433 -0.000001646 12 6 0.000000135 -0.000001505 0.000001317 13 6 0.000000130 0.000000445 0.000000167 14 6 -0.000000021 0.000001128 -0.000002819 15 6 0.000000362 -0.000000770 -0.000001833 16 6 0.000000031 -0.000000789 -0.000000452 17 6 -0.000000438 0.000002005 0.000000102 18 6 0.000000202 -0.000001203 -0.000001708 19 6 -0.000000057 -0.000000488 -0.000000618 20 6 -0.000000279 0.000002340 0.000000320 21 6 -0.000000178 -0.000001682 0.000003854 22 6 0.000000402 -0.000002653 -0.000001893 23 6 -0.000000152 0.000001079 -0.000000113 24 6 0.000000053 -0.000000451 -0.000001240 25 6 -0.000000402 0.000000154 0.000005132 26 6 0.000000092 -0.000001369 -0.000001274 27 6 -0.000000144 0.000001187 -0.000000602 28 6 0.000000162 -0.000000639 -0.000000887 29 6 -0.000000360 0.000001949 -0.000000499 30 6 -0.000000084 0.000001067 -0.000000636 31 6 -0.000000246 0.000001825 -0.000000259 32 1 0.000000200 -0.000001358 -0.000002129 33 1 0.000000132 -0.000001502 0.000001412 34 1 0.000000246 -0.000002485 0.000000916 35 1 -0.000000161 0.000002061 -0.000002442 36 1 -0.000000091 0.000001562 -0.000002919 37 1 0.000000070 0.000000724 -0.000004113 38 1 -0.000000311 0.000001542 0.000001814 39 1 -0.000000370 0.000002966 0.000000645 40 1 0.000000239 -0.000001451 -0.000000812 41 1 -0.000000426 0.000003569 0.000000562 42 1 0.000000254 -0.000003054 0.000003458 43 1 0.000000560 -0.000003791 -0.000001967 44 1 -0.000000363 0.000001145 0.000006125 45 1 0.000000370 -0.000002637 -0.000001607 46 1 -0.000000146 0.000001919 -0.000000636 47 1 0.000000228 -0.000001324 -0.000001063 48 1 -0.000000369 0.000003252 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006125 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000052 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 97 DE= -3.50D-11 DEPred=-5.98D-12 R= 5.85D+00 Trust test= 5.85D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00259 0.00302 0.00378 0.00482 Eigenvalues --- 0.00528 0.00990 0.01148 0.01396 0.01499 Eigenvalues --- 0.01794 0.01837 0.01971 0.02042 0.02067 Eigenvalues --- 0.02128 0.02143 0.02154 0.02165 0.02175 Eigenvalues --- 0.02188 0.02194 0.02202 0.02228 0.02233 Eigenvalues --- 0.02238 0.02261 0.02267 0.02282 0.02451 Eigenvalues --- 0.02504 0.02623 0.02920 0.02987 0.03870 Eigenvalues --- 0.04824 0.04921 0.05292 0.05588 0.05602 Eigenvalues --- 0.05691 0.05850 0.06132 0.06368 0.06746 Eigenvalues --- 0.07235 0.08034 0.08882 0.09340 0.12294 Eigenvalues --- 0.13463 0.14519 0.15263 0.15956 0.15987 Eigenvalues --- 0.16004 0.16004 0.16014 0.16021 0.16050 Eigenvalues --- 0.16067 0.16116 0.16476 0.16865 0.17467 Eigenvalues --- 0.17993 0.18659 0.19932 0.21045 0.22133 Eigenvalues --- 0.22605 0.22716 0.23073 0.23651 0.24046 Eigenvalues --- 0.24202 0.24312 0.24723 0.24957 0.25084 Eigenvalues --- 0.25088 0.25797 0.25867 0.26575 0.27229 Eigenvalues --- 0.27948 0.28638 0.29428 0.30449 0.31666 Eigenvalues --- 0.32433 0.33404 0.33793 0.34445 0.34503 Eigenvalues --- 0.34535 0.34616 0.34822 0.34889 0.35247 Eigenvalues --- 0.35409 0.35457 0.35467 0.35506 0.35534 Eigenvalues --- 0.35556 0.35629 0.35919 0.36140 0.36426 Eigenvalues --- 0.38371 0.41092 0.41385 0.42352 0.42706 Eigenvalues --- 0.43019 0.43893 0.44523 0.45323 0.46424 Eigenvalues --- 0.46460 0.46950 0.47168 0.47610 0.47936 Eigenvalues --- 0.48008 0.48698 0.49987 0.50820 0.51919 Eigenvalues --- 0.53028 0.54956 0.56138 0.57206 0.61058 Eigenvalues --- 0.64563 0.67253 1.27481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.15917434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19717 0.80283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 0.00000 1.90530 A27 2.14812 0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 0.00000 2.07770 A47 2.20556 -0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 -0.00000 0.00000 2.06647 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.507013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714535 2.562695 2 9 0 -3.569185 -1.142752 1.731914 3 9 0 -7.010350 -1.112170 -1.438186 4 8 0 -0.873559 0.290256 -1.258491 5 7 0 -2.130699 2.040710 0.730735 6 7 0 1.550272 -1.017728 0.229861 7 7 0 -1.823364 2.743132 -0.382163 8 7 0 -3.484757 3.761565 0.751139 9 7 0 8.660948 0.929711 -1.670664 10 6 0 -1.561302 -0.209822 -0.138806 11 6 0 -0.886717 -1.562273 0.256172 12 6 0 -1.438136 0.801589 1.025620 13 6 0 -3.038211 -0.457606 -0.476236 14 6 0 -0.805316 -2.513709 -0.940735 15 6 0 0.478420 -1.383347 0.866206 16 6 0 -3.968980 -0.907485 0.461862 17 6 0 -3.519367 -0.242490 -1.770089 18 6 0 2.652165 -0.968568 1.055227 19 6 0 -5.304172 -1.134872 0.170786 20 6 0 -4.851008 -0.456610 -2.113586 21 6 0 -3.122123 2.659654 1.390293 22 6 0 2.404216 -1.316059 2.361011 23 6 0 -5.722422 -0.899777 -1.130717 24 6 0 3.948872 -0.565544 0.491439 25 6 0 -2.665680 3.762722 -0.326449 26 6 0 5.113808 -0.522498 1.273534 27 6 0 4.033853 -0.212280 -0.863922 28 6 0 6.325760 -0.139221 0.723648 29 6 0 5.240858 0.172626 -1.425704 30 6 0 6.396809 0.211596 -0.633204 31 6 0 7.644680 0.607373 -1.205040 32 1 0 -1.527035 -2.012010 1.020952 33 1 0 -0.380143 1.026607 1.182485 34 1 0 -1.859314 0.401282 1.947611 35 1 0 -0.152189 -2.100531 -1.710750 36 1 0 -1.796846 -2.677971 -1.370245 37 1 0 -0.403930 -3.479724 -0.623556 38 1 0 -1.072258 1.245518 -1.315188 39 1 0 -2.815628 0.095707 -2.522179 40 1 0 -5.989075 -1.482669 0.934847 41 1 0 -5.210885 -0.286124 -3.121959 42 1 0 -3.535512 2.282957 2.315541 43 1 0 3.087327 -1.361075 3.197083 44 1 0 -2.679985 4.529048 -1.089445 45 1 0 5.080902 -0.791537 2.324000 46 1 0 3.135411 -0.243962 -1.469673 47 1 0 7.219376 -0.110145 1.337846 48 1 0 5.294563 0.443856 -2.474745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611017 4.273456 6.297563 0.000000 5 N 5.075927 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336725 8.722131 3.130651 4.811909 7 N 5.930677 4.755766 6.548540 2.772487 1.351441 8 N 7.156487 5.002137 6.401269 4.786121 2.189802 9 N 9.352683 12.862689 15.805471 9.564811 11.111286 10 C 3.861520 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672601 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372189 4.139045 2.420111 2.919236 14 C 3.916170 4.081855 6.380770 2.822737 5.029233 15 C 1.749953 4.146136 7.839990 3.023761 4.306973 16 C 5.229512 1.352117 3.591937 3.738425 3.484741 17 C 6.259414 3.616210 3.612959 2.746970 3.659988 18 C 2.538000 6.260466 9.980077 4.400984 5.660109 19 C 6.536699 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661207 21 C 5.959282 3.843808 6.111077 4.205490 1.342024 22 C 1.711993 6.008936 10.154286 5.140511 5.872917 23 C 7.497788 3.590282 1.341047 4.994394 5.001194 24 C 3.979127 7.641539 11.141221 5.201009 6.618988 25 C 7.072809 5.396003 6.623949 4.017265 2.090255 26 C 4.702403 8.717178 12.437699 6.551358 7.703736 27 C 4.977178 8.087665 11.095676 4.948831 6.754302 28 C 6.077504 9.996679 13.545183 7.479540 8.732917 29 C 6.294681 9.450800 12.318400 6.117834 7.904418 30 C 6.767070 10.331944 13.496380 7.297632 8.827479 31 C 8.191640 11.723455 14.757408 8.524308 10.067756 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271004 3.895893 7.443248 2.596929 2.072904 34 H 3.416340 2.313920 6.347231 3.356059 2.059650 35 H 4.384972 4.944202 6.934373 2.537868 5.198579 36 H 4.784382 3.888633 5.443985 3.110517 5.176052 37 H 3.821402 4.585685 7.064965 3.851810 5.940625 38 H 5.208263 4.606876 6.390208 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325164 3.851443 40 H 6.938231 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453893 42 H 5.866815 3.475232 6.139369 4.881655 2.131617 43 H 2.446111 6.819350 11.113540 6.186086 6.699463 44 H 8.005970 6.396879 7.120185 4.610760 3.131548 45 H 4.433125 8.677437 12.667092 7.032789 7.909950 46 H 4.909745 7.483955 10.182890 4.049917 6.147636 47 H 6.775523 10.845027 14.532568 8.508637 9.613463 48 H 7.118557 9.938779 12.446147 6.288768 8.243760 6 7 8 9 10 6 N 0.000000 7 N 5.089210 0.000000 8 N 6.961673 2.254286 0.000000 9 N 7.613555 10.717719 12.704435 0.000000 10 C 3.235818 2.974531 4.501510 10.399014 0.000000 11 C 2.497227 4.452110 5.944581 10.053884 1.562112 12 C 3.587998 2.428959 3.609080 10.453604 1.547259 13 C 4.676162 3.424826 4.416702 11.841521 1.535095 14 C 3.026062 5.383568 7.030000 10.099509 2.553918 15 C 1.299030 4.887173 6.495393 8.873539 2.558842 16 C 5.525226 4.317760 4.702996 12.939784 2.577683 17 C 5.504728 3.703607 4.731833 12.236993 2.548758 18 C 1.377612 5.989421 7.754253 6.865815 4.444627 19 C 6.855700 5.240296 5.255680 14.236502 3.867899 20 C 6.839809 4.733161 5.278853 13.590107 3.844845 21 C 6.058136 2.198941 1.324473 12.296459 3.606688 22 C 2.315172 6.471048 7.940652 7.774611 4.816448 23 C 7.399809 5.388300 5.502421 14.509303 4.332995 24 C 2.454826 6.710381 8.605240 5.395751 5.557496 25 C 6.398158 1.323693 1.353545 11.752674 4.127465 26 C 3.746104 7.844108 9.620884 4.833157 6.830049 27 C 2.830774 6.578263 8.656175 4.833733 5.641946 28 C 4.880664 8.714298 10.557610 3.511189 7.934390 29 C 4.216427 7.589447 9.682742 3.511438 6.933379 30 C 5.073956 8.604820 10.590752 2.591975 7.984582 31 C 6.468516 9.740762 11.732004 1.163403 9.303481 32 H 3.329301 4.966681 6.102429 10.940453 2.143384 33 H 2.968721 2.734496 4.159889 9.481095 2.160950 34 H 4.073026 3.303543 3.919835 11.137642 2.194401 35 H 2.799429 5.293301 7.178514 9.319621 2.833970 36 H 4.064474 5.510478 6.986911 11.066665 2.768335 37 H 3.257092 6.387253 7.988588 10.134671 3.502392 38 H 3.793036 1.917693 4.052203 9.744814 1.934180 39 H 5.279635 3.545860 4.959926 11.538303 2.710562 40 H 7.586497 6.078245 5.814408 15.074198 4.730544 41 H 7.581767 5.306428 5.862098 14.000438 4.714285 42 H 6.411691 3.228129 2.153186 12.902508 4.016873 43 H 3.359291 7.332830 8.684260 7.746477 5.836376 44 H 7.099462 2.103222 2.150451 11.912589 4.961054 45 H 4.111195 8.214991 9.827265 5.633539 7.107930 46 H 2.449447 5.890234 8.050023 5.652386 4.881749 47 H 5.847228 9.636948 11.397931 3.494361 8.904535 48 H 4.844671 7.767268 9.924213 3.495017 7.272331 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910763 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815233 4.491025 17 C 3.574689 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457005 5.914968 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834912 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175824 21 C 4.909983 2.534010 3.634320 6.129027 5.439158 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942848 5.583391 7.054599 5.333739 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.688994 8.337945 6.626005 4.732209 27 C 5.223898 5.877156 7.086930 5.359108 4.123814 28 C 7.366372 7.826518 9.445901 7.698091 5.979929 29 C 6.586787 7.142376 8.357133 6.633838 5.509511 30 C 7.548997 8.030326 9.460025 7.706651 6.310261 31 C 8.923410 9.354737 10.760553 9.011850 7.720641 32 H 1.094147 2.815007 2.634653 2.149604 2.107371 33 H 2.795885 1.092973 3.466926 4.150021 2.577798 34 H 2.768115 1.089819 2.828873 4.236819 3.133583 35 H 2.167495 4.190904 3.542929 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766806 3.870740 2.131098 3.653952 4.951717 40 H 5.147911 5.092850 3.427756 5.608227 6.468622 41 H 5.633716 5.711319 3.427793 5.397121 7.034028 42 H 5.103224 2.873557 3.943604 6.408221 5.626189 43 H 4.947976 5.465545 7.199427 5.796790 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835327 8.594930 6.947800 4.863974 46 H 4.570995 5.313849 6.256690 4.578302 3.716736 47 H 8.305868 8.710985 10.422558 8.681286 6.876334 48 H 7.049163 7.596694 8.616368 6.950461 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647960 6.826229 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782013 4.309089 6.827786 4.543893 4.997730 22 C 6.662681 7.301189 1.373790 8.015557 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925287 7.809831 1.470284 9.276086 9.178012 25 C 4.912316 4.342188 7.250765 5.585276 5.076641 26 C 9.127106 9.158262 2.511240 10.494063 10.524946 27 C 8.141643 7.607443 2.482774 9.440366 8.975641 28 C 10.326685 10.156570 3.780616 11.685559 11.535631 29 C 9.463121 8.776814 3.762801 10.745045 10.134835 30 C 10.483372 9.991459 4.273868 11.805606 11.364481 31 C 11.830065 11.210597 5.702421 13.137773 12.573772 32 H 2.737819 3.858821 4.307628 3.969750 4.826323 33 H 4.140020 4.492553 3.632053 5.471891 5.749144 34 H 2.893270 4.122076 4.798571 4.169403 5.116594 35 H 4.550988 3.846261 4.098337 5.569165 4.994363 36 H 3.348044 3.009738 5.347773 4.130044 3.849013 37 H 4.528148 4.636828 4.296968 5.490144 5.579956 38 H 4.022974 2.899904 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715230 4.803177 7.102686 4.405642 5.371491 43 H 7.581468 8.341009 2.220580 8.923391 9.593666 44 H 5.798616 4.892383 7.953315 6.368244 5.533443 45 H 9.240204 9.540840 2.745885 10.611502 10.883344 46 H 7.392121 6.661555 2.670899 8.643574 8.015156 47 H 11.250885 11.180223 4.655769 12.619483 12.558925 48 H 9.811372 8.868652 4.630109 11.037409 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078050 8.854812 0.000000 24 C 7.823606 2.538609 9.812086 0.000000 25 C 2.091005 7.662917 5.632887 7.947019 0.000000 26 C 8.830079 3.025597 11.106154 1.403782 9.024604 27 C 8.033523 3.778126 9.784106 1.403217 7.808537 28 C 9.876265 4.409582 12.213755 2.425957 9.857679 29 C 9.168130 4.960033 11.019554 2.426841 8.752742 30 C 10.034819 5.219181 12.180247 2.803777 9.738239 31 C 11.263732 6.624105 13.452005 4.232348 10.818117 32 H 4.950268 4.211275 4.844380 5.688427 6.038172 33 H 3.198200 3.824874 6.132031 4.663996 3.871289 34 H 2.646796 4.614959 5.108078 6.065494 4.137735 35 H 6.410642 4.871327 5.727630 4.901481 6.527760 36 H 6.153630 5.781522 4.316189 6.398554 6.582317 37 H 7.009716 4.634087 5.932933 5.355608 7.593207 38 H 3.677139 5.671154 5.124485 5.635210 3.138935 39 H 4.687771 7.285972 3.372922 7.434891 4.276765 40 H 5.058229 8.515224 2.162735 9.990021 6.336398 41 H 5.779355 9.439994 2.145526 9.850678 5.539503 42 H 1.081145 6.945167 5.175815 8.213239 3.150622 43 H 7.614987 1.080595 9.826206 2.948837 8.471461 44 H 3.136753 8.480567 6.223365 8.508572 1.081491 45 H 8.948304 2.727846 11.342777 2.165836 9.368867 46 H 7.467738 4.044524 8.888542 2.147345 7.142347 47 H 10.706127 5.068221 13.198767 3.408811 10.746316 48 H 9.523072 5.902198 11.179702 3.409988 8.887942 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078497 7.520847 8.394519 33 H 5.708898 5.020556 6.821936 6.255205 7.063147 34 H 7.066271 6.558247 8.293713 7.864095 8.652176 35 H 6.255147 4.669642 7.192833 5.859475 7.028258 36 H 7.706671 6.350831 8.763924 7.593304 8.719450 37 H 6.541374 5.516148 7.632997 6.771021 7.737957 38 H 6.935040 5.329277 7.797758 6.404588 7.571068 39 H 8.812807 7.054081 9.703378 8.131122 9.404821 40 H 11.149469 10.261996 12.389698 11.594120 12.599184 41 H 11.223882 9.516794 12.161597 10.598428 11.881927 42 H 9.152436 8.580820 10.278411 9.771135 10.565823 43 H 2.917170 4.325205 4.254204 5.325419 5.300666 44 H 9.583579 8.222327 10.304536 9.046062 10.061646 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382948 3.251868 0.000000 34 H 10.015367 2.606355 1.778875 0.000000 35 H 8.269199 3.059450 4.266353 4.749416 0.000000 36 H 9.998160 2.496823 4.716713 4.527016 1.776029 37 H 9.045585 2.473855 4.854830 4.877628 1.774130 38 H 8.740959 4.034335 2.601023 3.460932 3.492712 39 H 10.555316 4.319342 4.530199 4.581150 3.546235 40 H 13.958032 4.494154 6.149627 4.650794 6.438181 41 H 13.028372 5.806302 6.602089 6.116052 5.556437 42 H 11.840555 4.914944 3.580304 2.546705 6.846375 43 H 6.634978 5.143112 4.667224 5.397809 5.926895 44 H 11.044980 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867854 7.052027 6.736312 46 H 4.596554 5.573832 4.583384 6.086169 3.783289 47 H 2.676188 8.956407 7.685638 9.113506 8.221651 48 H 2.676179 8.048936 6.776225 8.410530 6.060091 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171459 4.712192 2.412101 0.000000 40 H 4.931225 6.132756 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420185 7.187042 4.508446 5.357782 4.701725 43 H 6.815413 5.592391 6.667614 8.347278 9.354869 44 H 7.266354 8.338939 3.662965 4.661077 7.154619 45 H 8.031781 6.782169 7.433348 9.307407 11.178184 46 H 5.501040 4.869599 4.466195 6.052934 9.516951 47 H 9.758061 8.562474 8.810654 10.753766 13.285685 48 H 7.826482 7.161997 6.521016 8.117799 11.943924 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485520 7.610393 0.000000 44 H 5.807103 4.167826 9.291380 0.000000 45 H 11.654818 9.148506 2.249664 10.009575 0.000000 46 H 8.508377 8.075541 4.798840 7.532929 4.298456 47 H 13.207279 11.061213 4.700576 11.198714 2.451503 48 H 10.550650 10.212706 6.348173 9.066492 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741273 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014957891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3546. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2528 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3546. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003183 -0.000002049 2 9 0.000000323 -0.000002324 -0.000000736 3 9 -0.000000093 0.000001428 -0.000000200 4 8 -0.000000168 0.000001454 0.000000588 5 7 0.000000108 -0.000001172 0.000002907 6 7 0.000000119 -0.000000231 -0.000001363 7 7 -0.000000146 0.000000459 0.000003661 8 7 0.000000044 -0.000001165 0.000005151 9 7 -0.000000202 0.000002465 -0.000000065 10 6 0.000000054 0.000000117 0.000000040 11 6 0.000000127 -0.000000421 -0.000001683 12 6 0.000000122 -0.000001403 0.000001306 13 6 0.000000024 0.000000430 0.000000066 14 6 -0.000000026 0.000001093 -0.000002860 15 6 0.000000232 -0.000001007 -0.000001658 16 6 0.000000034 -0.000000809 -0.000000336 17 6 -0.000000368 0.000001996 0.000000175 18 6 0.000000162 -0.000001227 -0.000001456 19 6 0.000000040 -0.000000474 -0.000000549 20 6 -0.000000294 0.000002336 0.000000313 21 6 -0.000000077 -0.000001651 0.000003861 22 6 0.000000393 -0.000002785 -0.000001896 23 6 -0.000000145 0.000001101 -0.000000165 24 6 0.000000072 -0.000000459 -0.000001155 25 6 -0.000000351 0.000000254 0.000005283 26 6 0.000000286 -0.000001344 -0.000001272 27 6 -0.000000109 0.000001249 -0.000000798 28 6 0.000000134 -0.000000593 -0.000001156 29 6 -0.000000067 0.000001999 -0.000000353 30 6 0.000000035 0.000001098 -0.000000631 31 6 -0.000000589 0.000001692 -0.000000090 32 1 0.000000215 -0.000001352 -0.000002117 33 1 0.000000152 -0.000001496 0.000001430 34 1 0.000000241 -0.000002516 0.000000912 35 1 -0.000000151 0.000002079 -0.000002444 36 1 -0.000000092 0.000001576 -0.000002912 37 1 0.000000067 0.000000724 -0.000004097 38 1 -0.000000283 0.000001549 0.000001829 39 1 -0.000000357 0.000002948 0.000000655 40 1 0.000000218 -0.000001449 -0.000000816 41 1 -0.000000439 0.000003566 0.000000550 42 1 0.000000235 -0.000003062 0.000003476 43 1 0.000000530 -0.000003811 -0.000002024 44 1 -0.000000362 0.000001141 0.000006109 45 1 0.000000369 -0.000002673 -0.000001609 46 1 -0.000000220 0.000001941 -0.000000639 47 1 0.000000170 -0.000001362 -0.000001085 48 1 -0.000000421 0.000003273 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000042 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 98 DE= 2.55D-11 DEPred=-1.51D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00170 0.00328 0.00353 0.00497 Eigenvalues --- 0.00553 0.00979 0.01140 0.01403 0.01498 Eigenvalues --- 0.01794 0.01838 0.01968 0.02041 0.02066 Eigenvalues --- 0.02128 0.02144 0.02155 0.02164 0.02175 Eigenvalues --- 0.02189 0.02192 0.02203 0.02226 0.02232 Eigenvalues --- 0.02237 0.02260 0.02267 0.02284 0.02447 Eigenvalues --- 0.02504 0.02636 0.02975 0.03008 0.03867 Eigenvalues --- 0.04826 0.04919 0.05244 0.05577 0.05606 Eigenvalues --- 0.05689 0.05847 0.06143 0.06397 0.06721 Eigenvalues --- 0.07240 0.08017 0.08906 0.09350 0.12284 Eigenvalues --- 0.13504 0.14814 0.15224 0.15958 0.15991 Eigenvalues --- 0.16002 0.16004 0.16015 0.16020 0.16044 Eigenvalues --- 0.16068 0.16116 0.16521 0.16757 0.17440 Eigenvalues --- 0.17999 0.18618 0.19867 0.21140 0.22159 Eigenvalues --- 0.22616 0.22780 0.23019 0.23674 0.24156 Eigenvalues --- 0.24202 0.24325 0.24743 0.24958 0.25082 Eigenvalues --- 0.25101 0.25794 0.25860 0.26560 0.27161 Eigenvalues --- 0.27906 0.28598 0.29445 0.30417 0.31660 Eigenvalues --- 0.32413 0.33285 0.34331 0.34453 0.34520 Eigenvalues --- 0.34553 0.34614 0.34836 0.34892 0.35261 Eigenvalues --- 0.35407 0.35462 0.35499 0.35515 0.35526 Eigenvalues --- 0.35580 0.35686 0.35946 0.36160 0.36444 Eigenvalues --- 0.38426 0.40962 0.41419 0.42296 0.42703 Eigenvalues --- 0.42989 0.44117 0.44424 0.45545 0.46463 Eigenvalues --- 0.46861 0.46951 0.47265 0.47609 0.47966 Eigenvalues --- 0.48179 0.48966 0.49903 0.50805 0.51967 Eigenvalues --- 0.53128 0.54987 0.56144 0.57164 0.61011 Eigenvalues --- 0.64421 0.67608 1.27299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.48549440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47589 0.52411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 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 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.519932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714522 2.562703 2 9 0 -3.569186 -1.142750 1.731914 3 9 0 -7.010345 -1.112179 -1.438194 4 8 0 -0.873557 0.290259 -1.258487 5 7 0 -2.130705 2.040712 0.730734 6 7 0 1.550274 -1.017726 0.229865 7 7 0 -1.823367 2.743136 -0.382162 8 7 0 -3.484771 3.761561 0.751130 9 7 0 8.660948 0.929701 -1.670672 10 6 0 -1.561301 -0.209819 -0.138803 11 6 0 -0.886716 -1.562268 0.256179 12 6 0 -1.438140 0.801593 1.025622 13 6 0 -3.038209 -0.457606 -0.476236 14 6 0 -0.805313 -2.513707 -0.940726 15 6 0 0.478422 -1.383340 0.866212 16 6 0 -3.968980 -0.907485 0.461860 17 6 0 -3.519363 -0.242492 -1.770090 18 6 0 2.652167 -0.968564 1.055230 19 6 0 -5.304170 -1.134876 0.170782 20 6 0 -4.851003 -0.456615 -2.113589 21 6 0 -3.122136 2.659653 1.390286 22 6 0 2.404217 -1.316047 2.361016 23 6 0 -5.722418 -0.899783 -1.130722 24 6 0 3.948874 -0.565544 0.491439 25 6 0 -2.665688 3.762721 -0.326453 26 6 0 5.113817 -0.522527 1.273526 27 6 0 4.033849 -0.212256 -0.863915 28 6 0 6.325769 -0.139252 0.723638 29 6 0 5.240853 0.172648 -1.425699 30 6 0 6.396810 0.211591 -0.633208 31 6 0 7.644681 0.607365 -1.205046 32 1 0 -1.527033 -2.012004 1.020960 33 1 0 -0.380147 1.026614 1.182490 34 1 0 -1.859320 0.401287 1.947613 35 1 0 -0.152188 -2.100530 -1.710742 36 1 0 -1.796844 -2.677973 -1.370235 37 1 0 -0.403925 -3.479721 -0.623545 38 1 0 -1.072258 1.245520 -1.315186 39 1 0 -2.815623 0.095705 -2.522179 40 1 0 -5.989075 -1.482673 0.934843 41 1 0 -5.210878 -0.286131 -3.121963 42 1 0 -3.535527 2.282954 2.315533 43 1 0 3.087329 -1.361056 3.197089 44 1 0 -2.679993 4.529046 -1.089450 45 1 0 5.080917 -0.791588 2.323986 46 1 0 3.135401 -0.243917 -1.469660 47 1 0 7.219390 -0.110199 1.337829 48 1 0 5.294553 0.443897 -2.474736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611015 4.273457 6.297563 0.000000 5 N 5.075926 3.634009 6.201279 2.932833 0.000000 6 N 2.562360 5.336727 8.722130 3.130650 4.811915 7 N 5.930674 4.755766 6.548542 2.772488 1.351441 8 N 7.156487 5.002133 6.401263 4.786120 2.189802 9 N 9.352683 12.862692 15.805466 9.564809 11.111295 10 C 3.861519 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672600 2.969963 6.386109 2.407773 1.449835 13 C 5.017660 2.372190 4.139045 2.420111 2.919236 14 C 3.916171 4.081853 6.380766 2.822739 5.029233 15 C 1.749954 4.146137 7.839990 3.023760 4.306975 16 C 5.229514 1.352117 3.591937 3.738426 3.484740 17 C 6.259415 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260470 9.980077 4.400983 5.660115 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136315 4.661206 21 C 5.959282 3.843805 6.111071 4.205488 1.342025 22 C 1.711993 6.008940 10.154287 5.140508 5.872919 23 C 7.497790 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641543 11.141220 5.201008 6.618997 25 C 7.072808 5.396002 6.623946 4.017265 2.090255 26 C 4.702404 8.717187 12.437702 6.551363 7.703760 27 C 4.977177 8.087663 11.095669 4.948822 6.754294 28 C 6.077504 9.996688 13.545185 7.479544 8.732940 29 C 6.294681 9.450798 12.318393 6.117827 7.904413 30 C 6.767070 10.331947 13.496377 7.297630 8.827488 31 C 8.191640 11.723458 14.757404 8.524306 10.067765 32 H 2.767165 2.330546 6.076498 3.305045 4.107695 33 H 3.271001 3.895893 7.443248 2.596929 2.072904 34 H 3.416341 2.313920 6.347231 3.356059 2.059650 35 H 4.384974 4.944199 6.934367 2.537869 5.198579 36 H 4.784382 3.888628 5.443981 3.110521 5.176053 37 H 3.821403 4.585684 7.064963 3.851811 5.940625 38 H 5.208261 4.606876 6.390208 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325164 3.851443 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755747 5.453893 42 H 5.866817 3.475226 6.139361 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186082 6.699464 44 H 8.005969 6.396877 7.120183 4.610760 3.131548 45 H 4.433125 8.677451 12.667099 7.032799 7.909985 46 H 4.909744 7.483947 10.182880 4.049899 6.147612 47 H 6.775523 10.845038 14.532572 8.508644 9.613494 48 H 7.118556 9.938774 12.446137 6.288756 8.243744 6 7 8 9 10 6 N 0.000000 7 N 5.089215 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613554 10.717727 12.704450 0.000000 10 C 3.235820 2.974533 4.501509 10.399015 0.000000 11 C 2.497226 4.452112 5.944580 10.053883 1.562112 12 C 3.588003 2.428959 3.609080 10.453611 1.547259 13 C 4.676162 3.424827 4.416698 11.841520 1.535095 14 C 3.026059 5.383570 7.029998 10.099505 2.553918 15 C 1.299030 4.887174 6.495394 8.873538 2.558842 16 C 5.525227 4.317761 4.702992 12.939785 2.577683 17 C 5.504728 3.703609 4.731827 12.236989 2.548759 18 C 1.377612 5.989425 7.754261 6.865814 4.444628 19 C 6.855700 5.240297 5.255675 14.236502 3.867899 20 C 6.839808 4.733163 5.278847 13.590102 3.844845 21 C 6.058143 2.198941 1.324473 12.296474 3.606686 22 C 2.315172 6.471048 7.940657 7.774611 4.816448 23 C 7.399808 5.388302 5.502414 14.509300 4.332995 24 C 2.454826 6.710388 8.605252 5.395751 5.557497 25 C 6.398164 1.323693 1.353545 11.752686 4.127464 26 C 3.746104 7.844130 9.620916 4.833157 6.830056 27 C 2.830773 6.578252 8.656167 4.833733 5.641941 28 C 4.880663 8.714319 10.557641 3.511189 7.934397 29 C 4.216427 7.589438 9.682737 3.511437 6.933375 30 C 5.073956 8.604828 10.590767 2.591975 7.984583 31 C 6.468515 9.740769 11.732019 1.163403 9.303482 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968728 2.734495 4.159891 9.481104 2.160950 34 H 4.073032 3.303544 3.919835 11.137650 2.194402 35 H 2.799428 5.293303 7.178512 9.319618 2.833969 36 H 4.064472 5.510481 6.986908 11.066661 2.768336 37 H 3.257088 6.387254 7.988586 10.134663 3.502392 38 H 3.793038 1.917694 4.052202 9.744815 1.934180 39 H 5.279633 3.545862 4.959921 11.538297 2.710563 40 H 7.586498 6.078247 5.814403 15.074197 4.730544 41 H 7.581765 5.306430 5.862091 14.000431 4.714285 42 H 6.411698 3.228129 2.153186 12.902524 4.016871 43 H 3.359291 7.332828 8.684263 7.746477 5.836376 44 H 7.099467 2.103222 2.150451 11.912601 4.961053 45 H 4.111194 8.215025 9.827311 5.633539 7.107942 46 H 2.449447 5.890204 8.049996 5.652385 4.881737 47 H 5.847228 9.636978 11.397974 3.494361 8.904544 48 H 4.844670 7.767248 9.924195 3.495017 7.272322 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638353 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634316 6.129024 5.439159 22 C 3.914231 4.585999 6.197332 4.757833 2.438782 23 C 5.074091 5.089160 2.798008 5.178684 6.532380 24 C 4.942847 5.583398 7.054600 5.333736 3.585147 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174339 6.689013 8.337951 6.625996 4.732208 27 C 5.223897 5.877150 7.086924 5.359111 4.123813 28 C 7.366371 7.826535 9.445905 7.698083 5.979929 29 C 6.586786 7.142373 8.357127 6.633840 5.509511 30 C 7.548996 8.030334 9.460025 7.706647 6.310260 31 C 8.923409 9.354744 10.760552 9.011846 7.720640 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190904 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718956 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468623 41 H 5.633715 5.711319 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943598 6.408217 5.626191 43 H 4.947976 5.465545 7.199428 5.796791 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362579 6.835354 8.594940 6.947787 4.863973 46 H 4.570995 5.313830 6.256678 4.578313 3.716735 47 H 8.305867 8.711008 10.422566 8.681275 6.876334 48 H 7.049162 7.596683 8.616359 6.950466 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782009 4.309084 6.827795 4.543887 4.997725 22 C 6.662684 7.301189 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809830 1.470284 9.276087 9.178011 25 C 4.912314 4.342186 7.250772 5.585274 5.076638 26 C 9.127113 9.158265 2.511240 10.494069 10.524949 27 C 8.141639 7.607435 2.482774 9.440361 8.975633 28 C 10.326691 10.156572 3.780616 11.685564 11.535632 29 C 9.463117 8.776807 3.762801 10.745040 10.134827 30 C 10.483373 9.991456 4.273867 11.805606 11.364477 31 C 11.830066 11.210594 5.702420 13.137772 12.573767 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550984 3.846257 4.098336 5.569160 4.994357 36 H 3.348040 3.009738 5.347771 4.130039 3.849012 37 H 4.528147 4.636827 4.296963 5.490142 5.579955 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102696 4.405635 5.371484 43 H 7.581470 8.341009 2.220580 8.923394 9.593666 44 H 5.798614 4.892381 7.953320 6.368242 5.533441 45 H 9.240215 9.540848 2.745885 10.611511 10.883350 46 H 7.392111 6.661542 2.670898 8.643565 8.015144 47 H 11.250894 11.180227 4.655769 12.619490 12.558929 48 H 9.811364 8.868640 4.630109 11.037401 10.191843 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823618 2.538609 9.812085 0.000000 25 C 2.091004 7.662919 5.632885 7.947028 0.000000 26 C 8.830109 3.025598 11.106157 1.403782 9.024632 27 C 8.033517 3.778126 9.784100 1.403217 7.808527 28 C 9.876294 4.409582 12.213757 2.425957 9.857707 29 C 9.168127 4.960033 11.019548 2.426841 8.752734 30 C 10.034833 5.219181 12.180245 2.803776 9.738250 31 C 11.263746 6.624105 13.452002 4.232348 10.818129 32 H 4.950265 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824876 6.132032 4.664005 3.871290 34 H 2.646796 4.614964 5.108078 6.065502 4.137734 35 H 6.410640 4.871328 5.727624 4.901479 6.527760 36 H 6.153626 5.781521 4.316185 6.398551 6.582317 37 H 7.009714 4.634086 5.932932 5.355602 7.593207 38 H 3.677138 5.671153 5.124484 5.635212 3.138935 39 H 4.687767 7.285971 3.372922 7.434888 4.276763 40 H 5.058224 8.515227 2.162735 9.990023 6.336396 41 H 5.779350 9.439993 2.145526 9.850676 5.539501 42 H 1.081145 6.945174 5.175807 8.213253 3.150622 43 H 7.614991 1.080595 9.826208 2.948837 8.471461 44 H 3.136752 8.480568 6.223363 8.508580 1.081491 45 H 8.948347 2.727847 11.342784 2.165836 9.368909 46 H 7.467715 4.044523 8.888532 2.147345 7.142318 47 H 10.706166 5.068222 13.198772 3.408811 10.746354 48 H 9.523057 5.902198 11.179692 3.409988 8.887921 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520846 8.394519 33 H 5.708921 5.020551 6.821957 6.255202 7.063157 34 H 7.066291 6.558243 8.293731 7.864093 8.652185 35 H 6.255139 4.669646 7.192825 5.859478 7.028254 36 H 7.706663 6.350834 8.763917 7.593306 8.719447 37 H 6.541357 5.516152 7.632981 6.771024 7.737950 38 H 6.935052 5.329267 7.797769 6.404580 7.571070 39 H 8.812810 7.054073 9.703379 8.131113 9.404817 40 H 11.149475 10.261992 12.389703 11.594116 12.599185 41 H 11.223883 9.516786 12.161597 10.598419 11.881922 42 H 9.152467 8.580816 10.278442 9.771134 10.565839 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583607 8.222316 10.304564 9.046053 10.061657 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382957 3.251867 0.000000 34 H 10.015376 2.606353 1.778875 0.000000 35 H 8.269195 3.059450 4.266355 4.749416 0.000000 36 H 9.998156 2.496823 4.716714 4.527015 1.776029 37 H 9.045577 2.473856 4.854831 4.877628 1.774130 38 H 8.740961 4.034335 2.601023 3.460932 3.492713 39 H 10.555311 4.319344 4.530199 4.581150 3.546232 40 H 13.958033 4.494154 6.149627 4.650794 6.438176 41 H 13.028366 5.806304 6.602089 6.116052 5.556432 42 H 11.840571 4.914940 3.580307 2.546705 6.846372 43 H 6.634978 5.143113 4.667223 5.397812 5.926896 44 H 11.044991 6.969109 4.766344 5.189957 7.122295 45 H 4.580832 6.844873 5.867887 7.052056 6.736300 46 H 4.596554 5.573833 4.583364 6.086154 3.783302 47 H 2.676188 8.956405 7.685665 9.113530 8.221640 48 H 2.676179 8.048936 6.776214 8.410522 6.060097 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508445 5.357777 4.701718 43 H 6.815413 5.592391 6.667611 8.347276 9.354873 44 H 7.266355 8.338939 3.662965 4.661076 7.154617 45 H 8.031768 6.782144 7.433367 9.307413 11.178194 46 H 5.501050 4.869616 4.466171 6.052919 9.516943 47 H 9.758051 8.562453 8.810670 10.753769 13.285693 48 H 7.826487 7.162006 6.521000 8.117786 11.943917 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610399 0.000000 44 H 5.807101 4.167826 9.291379 0.000000 45 H 11.654823 9.148551 2.249665 10.009616 0.000000 46 H 8.508364 8.075521 4.798839 7.532897 4.298456 47 H 13.207281 11.061254 4.700577 11.198753 2.451503 48 H 10.550637 10.212694 6.348172 9.066468 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741273 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014475213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3486 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3359 1636. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000368 -0.000003025 -0.000002115 2 9 0.000000283 -0.000002315 -0.000000806 3 9 -0.000000194 0.000001407 -0.000000215 4 8 -0.000000239 0.000001477 0.000000605 5 7 -0.000000052 -0.000001047 0.000003108 6 7 0.000000051 -0.000000179 -0.000001262 7 7 -0.000000202 0.000000288 0.000003601 8 7 -0.000000055 -0.000001191 0.000005234 9 7 -0.000000287 0.000002444 -0.000000027 10 6 -0.000000023 0.000000037 0.000000115 11 6 0.000000109 -0.000000360 -0.000001619 12 6 0.000000154 -0.000001356 0.000001289 13 6 -0.000000081 0.000000441 -0.000000088 14 6 -0.000000012 0.000001100 -0.000002874 15 6 0.000000248 -0.000001206 -0.000001728 16 6 0.000000084 -0.000000790 -0.000000368 17 6 -0.000000184 0.000001979 0.000000431 18 6 0.000000144 -0.000001140 -0.000001621 19 6 0.000000155 -0.000000481 -0.000000433 20 6 -0.000000336 0.000002342 0.000000271 21 6 0.000000097 -0.000001854 0.000003833 22 6 0.000000506 -0.000002894 -0.000001847 23 6 -0.000000108 0.000001120 -0.000000198 24 6 0.000000112 -0.000000420 -0.000001167 25 6 -0.000000221 0.000000379 0.000005220 26 6 0.000000104 -0.000001375 -0.000001297 27 6 -0.000000096 0.000001218 -0.000000697 28 6 0.000000122 -0.000000615 -0.000000928 29 6 -0.000000290 0.000001945 -0.000000448 30 6 -0.000000107 0.000001060 -0.000000626 31 6 -0.000000159 0.000001812 -0.000000272 32 1 0.000000263 -0.000001343 -0.000002148 33 1 0.000000119 -0.000001476 0.000001447 34 1 0.000000273 -0.000002512 0.000000879 35 1 -0.000000161 0.000002069 -0.000002442 36 1 -0.000000079 0.000001583 -0.000002912 37 1 0.000000061 0.000000726 -0.000004098 38 1 -0.000000224 0.000001550 0.000001799 39 1 -0.000000368 0.000002942 0.000000652 40 1 0.000000188 -0.000001457 -0.000000835 41 1 -0.000000455 0.000003574 0.000000530 42 1 0.000000248 -0.000003042 0.000003410 43 1 0.000000548 -0.000003837 -0.000001978 44 1 -0.000000360 0.000001189 0.000006063 45 1 0.000000407 -0.000002626 -0.000001603 46 1 -0.000000196 0.000001921 -0.000000633 47 1 0.000000222 -0.000001323 -0.000001084 48 1 -0.000000376 0.000003259 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000024 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 99 DE= -9.09D-12 DEPred=-8.52D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00236 0.00286 0.00358 0.00463 Eigenvalues --- 0.00527 0.00988 0.01135 0.01398 0.01499 Eigenvalues --- 0.01794 0.01851 0.01971 0.02042 0.02067 Eigenvalues --- 0.02128 0.02143 0.02153 0.02166 0.02175 Eigenvalues --- 0.02188 0.02195 0.02203 0.02228 0.02232 Eigenvalues --- 0.02238 0.02261 0.02267 0.02283 0.02449 Eigenvalues --- 0.02504 0.02631 0.02918 0.03004 0.03870 Eigenvalues --- 0.04827 0.04921 0.05321 0.05584 0.05602 Eigenvalues --- 0.05692 0.05856 0.06114 0.06377 0.06750 Eigenvalues --- 0.07253 0.08044 0.08882 0.09319 0.12233 Eigenvalues --- 0.13476 0.14505 0.15242 0.15959 0.15989 Eigenvalues --- 0.16003 0.16004 0.16013 0.16021 0.16044 Eigenvalues --- 0.16066 0.16115 0.16491 0.16910 0.17432 Eigenvalues --- 0.17996 0.18686 0.20004 0.21064 0.22136 Eigenvalues --- 0.22606 0.22722 0.23086 0.23640 0.24050 Eigenvalues --- 0.24205 0.24332 0.24721 0.24956 0.25082 Eigenvalues --- 0.25091 0.25808 0.25875 0.26595 0.27217 Eigenvalues --- 0.27963 0.28650 0.29432 0.30468 0.31681 Eigenvalues --- 0.32469 0.33517 0.33882 0.34446 0.34504 Eigenvalues --- 0.34536 0.34630 0.34839 0.34905 0.35240 Eigenvalues --- 0.35407 0.35460 0.35468 0.35506 0.35536 Eigenvalues --- 0.35556 0.35634 0.35931 0.36150 0.36428 Eigenvalues --- 0.38447 0.41065 0.41401 0.42308 0.42637 Eigenvalues --- 0.43022 0.43865 0.44518 0.45334 0.46432 Eigenvalues --- 0.46548 0.46983 0.47186 0.47608 0.47928 Eigenvalues --- 0.48040 0.48728 0.50031 0.50761 0.51965 Eigenvalues --- 0.52950 0.54897 0.56078 0.57155 0.61093 Eigenvalues --- 0.64571 0.66915 1.27505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.97596848D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69489 0.30511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 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0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 -0.00000 0.00000 0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 -0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 -0.00000 0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 0.00000 -0.00000 0.00000 2.08610 A65 2.07163 0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 -0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 -0.00000 -0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 -0.00000 -0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 -0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09964 0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 0.00000 0.00000 -0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 D5 -2.80458 0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 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0.00592 D25 -3.14030 -0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 -0.00000 0.00000 0.00000 0.00000 -0.92419 D31 1.24686 0.00000 0.00000 0.00000 0.00000 1.24686 D32 -2.98856 -0.00000 0.00000 0.00000 0.00000 -2.98856 D33 -2.99430 0.00000 0.00000 0.00000 0.00000 -2.99430 D34 -0.82325 0.00000 0.00000 0.00000 0.00000 -0.82325 D35 1.22451 -0.00000 0.00000 0.00000 0.00000 1.22451 D36 1.17201 -0.00000 0.00000 0.00000 0.00000 1.17201 D37 -2.94012 0.00000 0.00000 0.00000 0.00000 -2.94012 D38 -0.89236 -0.00000 0.00000 0.00000 0.00000 -0.89236 D39 1.15754 0.00000 -0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 -0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 -0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 -0.00000 -0.00000 -0.00000 -3.07496 D43 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0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92771 -0.00000 0.00000 0.00000 0.00000 1.92771 D64 -1.24522 0.00000 0.00000 0.00000 0.00001 -1.24521 D65 -2.17223 -0.00000 0.00000 0.00000 0.00000 -2.17223 D66 0.93803 0.00000 0.00000 0.00000 0.00001 0.93803 D67 -0.11001 -0.00000 0.00000 0.00000 0.00000 -0.11001 D68 3.00025 0.00000 0.00000 0.00000 0.00001 3.00025 D69 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 -0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11813 -0.00000 -0.00001 -0.00000 -0.00001 -3.11814 D90 0.02381 -0.00000 -0.00001 -0.00000 -0.00001 0.02380 D91 0.02255 -0.00000 -0.00001 -0.00000 -0.00001 0.02254 D92 -3.11869 -0.00000 -0.00001 -0.00000 -0.00001 -3.11870 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00000 -0.00000 -0.00000 0.00233 D103 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-2.113296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714533 2.562699 2 9 0 -3.569186 -1.142749 1.731915 3 9 0 -7.010349 -1.112172 -1.438187 4 8 0 -0.873558 0.290253 -1.258491 5 7 0 -2.130699 2.040711 0.730731 6 7 0 1.550272 -1.017728 0.229863 7 7 0 -1.823362 2.743131 -0.382168 8 7 0 -3.484757 3.761566 0.751131 9 7 0 8.660944 0.929717 -1.670666 10 6 0 -1.561301 -0.209823 -0.138805 11 6 0 -0.886718 -1.562273 0.256176 12 6 0 -1.438136 0.801590 1.025619 13 6 0 -3.038210 -0.457607 -0.476235 14 6 0 -0.805317 -2.513712 -0.940729 15 6 0 0.478420 -1.383346 0.866209 16 6 0 -3.968980 -0.907483 0.461862 17 6 0 -3.519365 -0.242493 -1.770089 18 6 0 2.652165 -0.968568 1.055229 19 6 0 -5.304172 -1.134871 0.170786 20 6 0 -4.851006 -0.456614 -2.113587 21 6 0 -3.122124 2.659656 1.390286 22 6 0 2.404217 -1.316058 2.361013 23 6 0 -5.722421 -0.899779 -1.130718 24 6 0 3.948871 -0.565544 0.491440 25 6 0 -2.665678 3.762721 -0.326456 26 6 0 5.113813 -0.522518 1.273529 27 6 0 4.033847 -0.212259 -0.863916 28 6 0 6.325763 -0.139240 0.723642 29 6 0 5.240852 0.172648 -1.425698 30 6 0 6.396807 0.211599 -0.633204 31 6 0 7.644677 0.607377 -1.205041 32 1 0 -1.527035 -2.012008 1.020958 33 1 0 -0.380143 1.026609 1.182485 34 1 0 -1.859315 0.401286 1.947611 35 1 0 -0.152189 -2.100536 -1.710744 36 1 0 -1.796847 -2.677974 -1.370238 37 1 0 -0.403931 -3.479726 -0.623548 38 1 0 -1.072257 1.245515 -1.315190 39 1 0 -2.815625 0.095701 -2.522179 40 1 0 -5.989076 -1.482666 0.934848 41 1 0 -5.210882 -0.286130 -3.121960 42 1 0 -3.535513 2.282961 2.315534 43 1 0 3.087329 -1.361072 3.197085 44 1 0 -2.679982 4.529046 -1.089454 45 1 0 5.080911 -0.791575 2.323990 46 1 0 3.135401 -0.243926 -1.469662 47 1 0 7.219384 -0.110180 1.337835 48 1 0 5.294553 0.443894 -2.474735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611018 4.273457 6.297562 0.000000 5 N 5.075929 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336726 8.722130 3.130649 4.811908 7 N 5.930678 4.755766 6.548540 2.772487 1.351441 8 N 7.156490 5.002136 6.401269 4.786121 2.189802 9 N 9.352683 12.862688 15.805467 9.564807 11.111281 10 C 3.861521 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672603 2.969964 6.386109 2.407773 1.449835 13 C 5.017661 2.372190 4.139045 2.420111 2.919236 14 C 3.916169 4.081855 6.380768 2.822737 5.029233 15 C 1.749953 4.146137 7.839990 3.023761 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259415 3.616210 3.612958 2.746970 3.659988 18 C 2.538000 6.260467 9.980077 4.400983 5.660110 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661206 21 C 5.959285 3.843808 6.111076 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140511 5.872919 23 C 7.497790 3.590282 1.341047 4.994394 5.001194 24 C 3.979127 7.641540 11.141220 5.201007 6.618988 25 C 7.072811 5.396004 6.623949 4.017265 2.090255 26 C 4.702404 8.717182 12.437701 6.551361 7.703747 27 C 4.977177 8.087661 11.095671 4.948822 6.754288 28 C 6.077504 9.996683 13.545184 7.479542 8.732925 29 C 6.294681 9.450797 12.318394 6.117826 7.904404 30 C 6.767070 10.331944 13.496377 7.297628 8.827476 31 C 8.191640 11.723454 14.757405 8.524304 10.067752 32 H 2.767164 2.330548 6.076498 3.305045 4.107696 33 H 3.271005 3.895893 7.443248 2.596929 2.072904 34 H 3.416343 2.313920 6.347231 3.356059 2.059650 35 H 4.384971 4.944201 6.934371 2.537868 5.198579 36 H 4.784381 3.888632 5.443983 3.110518 5.176052 37 H 3.821401 4.585685 7.064963 3.851810 5.940625 38 H 5.208263 4.606876 6.390208 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325163 3.851443 40 H 6.938233 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453893 42 H 5.866819 3.475231 6.139368 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186086 6.699465 44 H 8.005972 6.396879 7.120185 4.610760 3.131548 45 H 4.433125 8.677445 12.667096 7.032796 7.909970 46 H 4.909744 7.483947 10.182882 4.049901 6.147610 47 H 6.775523 10.845033 14.532570 8.508640 9.613477 48 H 7.118556 9.938773 12.446139 6.288755 8.243737 6 7 8 9 10 6 N 0.000000 7 N 5.089208 0.000000 8 N 6.961672 2.254286 0.000000 9 N 7.613554 10.717713 12.704429 0.000000 10 C 3.235817 2.974532 4.501510 10.399012 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.587997 2.428959 3.609080 10.453601 1.547259 13 C 4.676161 3.424826 4.416702 11.841518 1.535095 14 C 3.026062 5.383568 7.030000 10.099510 2.553918 15 C 1.299030 4.887173 6.495393 8.873538 2.558842 16 C 5.525226 4.317760 4.702996 12.939782 2.577683 17 C 5.504727 3.703607 4.731832 12.236989 2.548759 18 C 1.377612 5.989420 7.754253 6.865814 4.444627 19 C 6.855699 5.240296 5.255680 14.236500 3.867899 20 C 6.839808 4.733161 5.278852 13.590103 3.844845 21 C 6.058136 2.198941 1.324473 12.296455 3.606688 22 C 2.315172 6.471049 7.940655 7.774611 4.816449 23 C 7.399808 5.388301 5.502420 14.509300 4.332995 24 C 2.454826 6.710380 8.605239 5.395751 5.557495 25 C 6.398157 1.323693 1.353545 11.752667 4.127465 26 C 3.746104 7.844118 9.620897 4.833157 6.830052 27 C 2.830774 6.578245 8.656158 4.833733 5.641939 28 C 4.880664 8.714305 10.557620 3.511189 7.934392 29 C 4.216427 7.589430 9.682724 3.511438 6.933373 30 C 5.073956 8.604815 10.590748 2.591975 7.984580 31 C 6.468515 9.740756 11.731999 1.163403 9.303478 32 H 3.329301 4.966681 6.102428 10.940452 2.143384 33 H 2.968720 2.734496 4.159890 9.481092 2.160950 34 H 4.073026 3.303544 3.919835 11.137639 2.194401 35 H 2.799429 5.293301 7.178514 9.319622 2.833970 36 H 4.064474 5.510478 6.986910 11.066666 2.768335 37 H 3.257093 6.387253 7.988588 10.134673 3.502392 38 H 3.793034 1.917692 4.052203 9.744808 1.934180 39 H 5.279633 3.545860 4.959925 11.538297 2.710562 40 H 7.586497 6.078246 5.814408 15.074196 4.730545 41 H 7.581765 5.306428 5.862097 14.000432 4.714285 42 H 6.411691 3.228129 2.153186 12.902505 4.016873 43 H 3.359291 7.332831 8.684262 7.746476 5.836377 44 H 7.099460 2.103222 2.150451 11.912580 4.961054 45 H 4.111195 8.215012 9.827290 5.633538 7.107937 46 H 2.449447 5.890202 8.049992 5.652385 4.881737 47 H 5.847228 9.636962 11.397950 3.494361 8.904539 48 H 4.844670 7.767241 9.924184 3.495017 7.272321 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815232 4.491026 17 C 3.574689 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457005 5.914967 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909983 2.534010 3.634319 6.129026 5.439158 22 C 3.914231 4.585999 6.197332 4.757833 2.438782 23 C 5.074091 5.089160 2.798008 5.178686 6.532380 24 C 4.942847 5.583390 7.054598 5.333739 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.689002 8.337948 6.626000 4.732208 27 C 5.223897 5.877145 7.086924 5.359113 4.123814 28 C 7.366372 7.826524 9.445902 7.698088 5.979929 29 C 6.586787 7.142366 8.357127 6.633843 5.509511 30 C 7.548997 8.030324 9.460023 7.706651 6.310261 31 C 8.923409 9.354734 10.760550 9.011851 7.720640 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542929 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653952 4.951716 40 H 5.147912 5.092851 3.427756 5.608226 6.468623 41 H 5.633715 5.711319 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943603 6.408220 5.626190 43 H 4.947976 5.465547 7.199428 5.796790 3.498554 44 H 6.490815 4.462022 5.036971 7.289508 6.982585 45 H 6.362579 6.835343 8.594936 6.947792 4.863973 46 H 4.570995 5.313828 6.256679 4.578314 3.716735 47 H 8.305868 8.710996 10.422562 8.681281 6.876334 48 H 7.049162 7.596678 8.616359 6.950469 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826228 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782013 4.309088 6.827787 4.543892 4.997729 22 C 6.662683 7.301189 1.373790 8.015558 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925287 7.809829 1.470284 9.276086 9.178011 25 C 4.912316 4.342188 7.250765 5.585276 5.076641 26 C 9.127109 9.158263 2.511240 10.494066 10.524947 27 C 8.141638 7.607436 2.482774 9.440362 8.975635 28 C 10.326687 10.156570 3.780616 11.685561 11.535631 29 C 9.463116 8.776807 3.762801 10.745040 10.134829 30 C 10.483371 9.991455 4.273867 11.805604 11.364477 31 C 11.830063 11.210593 5.702420 13.137771 12.573768 32 H 2.737820 3.858821 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632054 5.471891 5.749144 34 H 2.893270 4.122076 4.798572 4.169403 5.116594 35 H 4.550987 3.846260 4.098336 5.569164 4.994361 36 H 3.348043 3.009737 5.347773 4.130042 3.849012 37 H 4.528148 4.636827 4.296968 5.490143 5.579955 38 H 4.022974 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715229 4.803175 7.102687 4.405641 5.371490 43 H 7.581470 8.341010 2.220580 8.923393 9.593667 44 H 5.798616 4.892383 7.953314 6.368244 5.533443 45 H 9.240210 9.540845 2.745885 10.611507 10.883348 46 H 7.392113 6.661545 2.670898 8.643567 8.015147 47 H 11.250889 11.180225 4.655769 12.619487 12.558927 48 H 9.811364 8.868642 4.630109 11.037402 10.191845 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078049 8.854813 0.000000 24 C 7.823606 2.538609 9.812085 0.000000 25 C 2.091004 7.662918 5.632887 7.947018 0.000000 26 C 8.830091 3.025597 11.106155 1.403782 9.024616 27 C 8.033508 3.778125 9.784101 1.403217 7.808519 28 C 9.876275 4.409582 12.213755 2.425957 9.857688 29 C 9.168115 4.960033 11.019549 2.426841 8.752723 30 C 10.034816 5.219181 12.180245 2.803777 9.738234 31 C 11.263728 6.624105 13.452002 4.232348 10.818111 32 H 4.950268 4.211275 4.844380 5.688427 6.038172 33 H 3.198200 3.824876 6.132032 4.663996 3.871289 34 H 2.646797 4.614962 5.108078 6.065495 4.137735 35 H 6.410641 4.871326 5.727629 4.901480 6.527760 36 H 6.153629 5.781521 4.316188 6.398554 6.582317 37 H 7.009716 4.634086 5.932932 5.355609 7.593208 38 H 3.677139 5.671154 5.124485 5.635208 3.138935 39 H 4.687770 7.285972 3.372922 7.434888 4.276765 40 H 5.058228 8.515226 2.162735 9.990021 6.336399 41 H 5.779354 9.439994 2.145526 9.850676 5.539504 42 H 1.081145 6.945171 5.175814 8.213240 3.150622 43 H 7.614990 1.080595 9.826208 2.948837 8.471463 44 H 3.136753 8.480568 6.223365 8.508570 1.081491 45 H 8.948328 2.727846 11.342781 2.165836 9.368891 46 H 7.467711 4.044523 8.888534 2.147345 7.142314 47 H 10.706144 5.068221 13.198770 3.408811 10.746333 48 H 9.523047 5.902197 11.179694 3.409988 8.887912 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078496 7.520847 8.394519 33 H 5.708908 5.020544 6.821944 6.255193 7.063145 34 H 7.066280 6.558238 8.293719 7.864086 8.652175 35 H 6.255142 4.669648 7.192829 5.859480 7.028258 36 H 7.706667 6.350836 8.763921 7.593308 8.719451 37 H 6.541367 5.516158 7.632992 6.771031 7.737959 38 H 6.935046 5.329264 7.797761 6.404576 7.571063 39 H 8.812808 7.054074 9.703378 8.131114 9.404816 40 H 11.149472 10.261992 12.389700 11.594116 12.599183 41 H 11.223882 9.516788 12.161597 10.598421 11.881923 42 H 9.152449 8.580807 10.278422 9.771122 10.565822 43 H 2.917170 4.325205 4.254204 5.325419 5.300666 44 H 9.583591 8.222307 10.304545 9.046041 10.061640 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382945 3.251868 0.000000 34 H 10.015366 2.606354 1.778875 0.000000 35 H 8.269199 3.059450 4.266353 4.749416 0.000000 36 H 9.998160 2.496823 4.716713 4.527015 1.776029 37 H 9.045587 2.473855 4.854830 4.877628 1.774130 38 H 8.740954 4.034335 2.601023 3.460932 3.492712 39 H 10.555311 4.319343 4.530199 4.581150 3.546234 40 H 13.958031 4.494155 6.149628 4.650795 6.438180 41 H 13.028367 5.806303 6.602089 6.116052 5.556436 42 H 11.840553 4.914943 3.580305 2.546705 6.846374 43 H 6.634978 5.143112 4.667225 5.397812 5.926894 44 H 11.044972 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844874 5.867873 7.052043 6.736304 46 H 4.596554 5.573833 4.583360 6.086152 3.783302 47 H 2.676188 8.956406 7.685651 9.113517 8.221644 48 H 2.676179 8.048937 6.776207 8.410516 6.060099 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171459 4.712192 2.412101 0.000000 40 H 4.931223 6.132755 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420183 7.187042 4.508446 5.357781 4.701724 43 H 6.815413 5.592390 6.667613 8.347277 9.354872 44 H 7.266354 8.338939 3.662965 4.661077 7.154620 45 H 8.031773 6.782155 7.433359 9.307411 11.178190 46 H 5.501050 4.869619 4.466171 6.052921 9.516944 47 H 9.758056 8.562464 8.810661 10.753767 13.285689 48 H 7.826489 7.162012 6.520997 8.117788 11.943918 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485521 7.610397 0.000000 44 H 5.807104 4.167826 9.291381 0.000000 45 H 11.654821 9.148530 2.249665 10.009598 0.000000 46 H 8.508368 8.075517 4.798839 7.532894 4.298456 47 H 13.207280 11.061231 4.700576 11.198731 2.451503 48 H 10.550640 10.212684 6.348172 9.066458 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3016000573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1946. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3571 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1946. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000003287 -0.000002052 2 9 0.000000319 -0.000002318 -0.000000756 3 9 -0.000000180 0.000001409 -0.000000226 4 8 -0.000000186 0.000001474 0.000000635 5 7 -0.000000053 -0.000001002 0.000002965 6 7 -0.000000126 -0.000000436 -0.000001005 7 7 -0.000000072 0.000000413 0.000003781 8 7 -0.000000063 -0.000001137 0.000005291 9 7 -0.000000251 0.000002437 -0.000000046 10 6 0.000000005 0.000000040 0.000000068 11 6 0.000000191 -0.000000386 -0.000001524 12 6 0.000000169 -0.000001419 0.000001305 13 6 -0.000000068 0.000000423 0.000000030 14 6 -0.000000019 0.000001106 -0.000002836 15 6 0.000000448 -0.000000820 -0.000001970 16 6 0.000000159 -0.000000761 -0.000000466 17 6 -0.000000260 0.000001988 0.000000347 18 6 0.000000162 -0.000001126 -0.000001937 19 6 0.000000049 -0.000000490 -0.000000501 20 6 -0.000000289 0.000002350 0.000000264 21 6 0.000000066 -0.000001846 0.000003824 22 6 0.000000518 -0.000002732 -0.000001786 23 6 -0.000000111 0.000001099 -0.000000137 24 6 0.000000082 -0.000000438 -0.000001233 25 6 -0.000000299 0.000000221 0.000005126 26 6 0.000000093 -0.000001376 -0.000001283 27 6 -0.000000092 0.000001215 -0.000000649 28 6 0.000000155 -0.000000648 -0.000000910 29 6 -0.000000351 0.000001945 -0.000000421 30 6 -0.000000099 0.000001083 -0.000000706 31 6 -0.000000240 0.000001810 -0.000000230 32 1 0.000000241 -0.000001343 -0.000002164 33 1 0.000000086 -0.000001489 0.000001433 34 1 0.000000261 -0.000002480 0.000000877 35 1 -0.000000169 0.000002054 -0.000002441 36 1 -0.000000070 0.000001564 -0.000002917 37 1 0.000000063 0.000000730 -0.000004125 38 1 -0.000000266 0.000001547 0.000001785 39 1 -0.000000389 0.000002950 0.000000656 40 1 0.000000210 -0.000001459 -0.000000812 41 1 -0.000000450 0.000003573 0.000000534 42 1 0.000000242 -0.000003028 0.000003423 43 1 0.000000596 -0.000003808 -0.000001909 44 1 -0.000000370 0.000001186 0.000006085 45 1 0.000000407 -0.000002647 -0.000001588 46 1 -0.000000155 0.000001936 -0.000000622 47 1 0.000000236 -0.000001340 -0.000001060 48 1 -0.000000373 0.000003267 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000043 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 100 DE= 1.96D-11 DEPred=-2.11D-12 R=-9.25D+00 Trust test=-9.25D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00229 0.00316 0.00367 0.00501 Eigenvalues --- 0.00540 0.00986 0.01136 0.01401 0.01500 Eigenvalues --- 0.01795 0.01832 0.01975 0.02043 0.02067 Eigenvalues --- 0.02128 0.02143 0.02155 0.02165 0.02175 Eigenvalues --- 0.02188 0.02194 0.02203 0.02227 0.02232 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02447 Eigenvalues --- 0.02504 0.02632 0.02901 0.02986 0.03863 Eigenvalues --- 0.04820 0.04923 0.05274 0.05583 0.05604 Eigenvalues --- 0.05689 0.05841 0.06136 0.06382 0.06736 Eigenvalues --- 0.07254 0.07992 0.08891 0.09348 0.12324 Eigenvalues --- 0.13478 0.14733 0.15283 0.15956 0.15989 Eigenvalues --- 0.16003 0.16004 0.16013 0.16020 0.16044 Eigenvalues --- 0.16065 0.16115 0.16503 0.16725 0.17446 Eigenvalues --- 0.18019 0.18648 0.19868 0.21117 0.22160 Eigenvalues --- 0.22610 0.22771 0.23057 0.23682 0.24055 Eigenvalues --- 0.24198 0.24318 0.24718 0.24957 0.25078 Eigenvalues --- 0.25097 0.25779 0.25847 0.26593 0.27228 Eigenvalues --- 0.27967 0.28636 0.29431 0.30515 0.31689 Eigenvalues --- 0.32486 0.33277 0.33919 0.34445 0.34509 Eigenvalues --- 0.34539 0.34612 0.34811 0.34895 0.35270 Eigenvalues --- 0.35409 0.35457 0.35487 0.35502 0.35534 Eigenvalues --- 0.35566 0.35642 0.35898 0.36155 0.36411 Eigenvalues --- 0.38467 0.41043 0.41427 0.42318 0.42741 Eigenvalues --- 0.42987 0.43924 0.44497 0.45452 0.46473 Eigenvalues --- 0.46614 0.46960 0.47218 0.47611 0.47967 Eigenvalues --- 0.48083 0.48756 0.50133 0.50714 0.51953 Eigenvalues --- 0.53069 0.54955 0.56119 0.57138 0.60977 Eigenvalues --- 0.64692 0.67534 1.27290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.74743975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.34448499D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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0.00000 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 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-0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000019 0.000004 NO Predicted change in Energy=-4.416497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714506 2.562710 2 9 0 -3.569191 -1.142752 1.731912 3 9 0 -7.010339 -1.112188 -1.438207 4 8 0 -0.873554 0.290262 -1.258480 5 7 0 -2.130713 2.040714 0.730736 6 7 0 1.550275 -1.017723 0.229868 7 7 0 -1.823370 2.743139 -0.382158 8 7 0 -3.484783 3.761559 0.751125 9 7 0 8.660950 0.929687 -1.670683 10 6 0 -1.561301 -0.209817 -0.138798 11 6 0 -0.886715 -1.562264 0.256186 12 6 0 -1.438145 0.801597 1.025627 13 6 0 -3.038208 -0.457606 -0.476236 14 6 0 -0.805312 -2.513706 -0.940717 15 6 0 0.478423 -1.383333 0.866218 16 6 0 -3.968980 -0.907488 0.461857 17 6 0 -3.519358 -0.242492 -1.770091 18 6 0 2.652169 -0.968558 1.055232 19 6 0 -5.304170 -1.134881 0.170775 20 6 0 -4.850997 -0.456619 -2.113595 21 6 0 -3.122148 2.659652 1.390283 22 6 0 2.404220 -1.316035 2.361020 23 6 0 -5.722414 -0.899789 -1.130731 24 6 0 3.948876 -0.565543 0.491439 25 6 0 -2.665694 3.762722 -0.326454 26 6 0 5.113824 -0.522546 1.273519 27 6 0 4.033845 -0.212239 -0.863912 28 6 0 6.325776 -0.139275 0.723628 29 6 0 5.240849 0.172662 -1.425699 30 6 0 6.396812 0.211584 -0.633214 31 6 0 7.644683 0.607355 -1.205055 32 1 0 -1.527031 -2.011999 1.020968 33 1 0 -0.380154 1.026620 1.182498 34 1 0 -1.859328 0.401290 1.947617 35 1 0 -0.152187 -2.100528 -1.710734 36 1 0 -1.796842 -2.677973 -1.370224 37 1 0 -0.403921 -3.479717 -0.623534 38 1 0 -1.072256 1.245523 -1.315180 39 1 0 -2.815616 0.095706 -2.522178 40 1 0 -5.989075 -1.482680 0.934833 41 1 0 -5.210869 -0.286135 -3.121970 42 1 0 -3.535544 2.282952 2.315526 43 1 0 3.087332 -1.361040 3.197093 44 1 0 -2.679996 4.529048 -1.089450 45 1 0 5.080928 -0.791623 2.323975 46 1 0 3.135393 -0.243884 -1.469651 47 1 0 7.219402 -0.110239 1.337814 48 1 0 5.294545 0.443924 -2.474732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.753078 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075923 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336731 8.722128 3.130648 4.811920 7 N 5.930669 4.755768 6.548545 2.772489 1.351441 8 N 7.156485 5.002134 6.401261 4.786119 2.189802 9 N 9.352683 12.862698 15.805461 9.564808 11.111308 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672598 2.969964 6.386110 2.407773 1.449835 13 C 5.017661 2.372189 4.139045 2.420111 2.919235 14 C 3.916172 4.081848 6.380761 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023757 4.306976 16 C 5.229518 1.352117 3.591937 3.738426 3.484741 17 C 6.259415 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260475 9.980077 4.400979 5.660121 19 C 6.536707 2.333959 2.345283 4.868691 4.524245 20 C 7.405279 4.111171 2.355564 4.136315 4.661205 21 C 5.959282 3.843805 6.111069 4.205488 1.342025 22 C 1.711993 6.008947 10.154290 5.140504 5.872922 23 C 7.497794 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641549 11.141218 5.201005 6.619006 25 C 7.072804 5.396004 6.623948 4.017265 2.090255 26 C 4.702404 8.717197 12.437704 6.551365 7.703780 27 C 4.977177 8.087664 11.095663 4.948814 6.754293 28 C 6.077504 9.996697 13.545185 7.479546 8.732960 29 C 6.294681 9.450800 12.318385 6.117820 7.904414 30 C 6.767070 10.331953 13.496373 7.297628 8.827500 31 C 8.191640 11.723464 14.757400 8.524304 10.067778 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270996 3.895893 7.443248 2.596930 2.072904 34 H 3.416342 2.313920 6.347231 3.356059 2.059650 35 H 4.384975 4.944195 6.934360 2.537870 5.198580 36 H 4.784383 3.888621 5.443974 3.110525 5.176052 37 H 3.821406 4.585680 7.064959 3.851812 5.940625 38 H 5.208255 4.606877 6.390209 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938240 2.570356 2.609897 5.841447 5.229047 41 H 8.360966 5.195101 2.599138 4.755746 5.453891 42 H 5.866819 3.475225 6.139356 4.881652 2.131617 43 H 2.446112 6.819362 11.113546 6.186077 6.699465 44 H 8.005964 6.396879 7.120186 4.610760 3.131548 45 H 4.433126 8.677464 12.667104 7.032803 7.910013 46 H 4.909744 7.483944 10.182870 4.049885 6.147598 47 H 6.775523 10.845051 14.532575 8.508647 9.613521 48 H 7.118556 9.938773 12.446126 6.288747 8.243738 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613554 10.717736 12.704467 0.000000 10 C 3.235820 2.974533 4.501508 10.399017 0.000000 11 C 2.497226 4.452112 5.944579 10.053882 1.562112 12 C 3.588009 2.428959 3.609080 10.453622 1.547259 13 C 4.676162 3.424829 4.416696 11.841520 1.535095 14 C 3.026057 5.383571 7.029996 10.099501 2.553918 15 C 1.299029 4.887173 6.495396 8.873538 2.558842 16 C 5.525228 4.317763 4.702991 12.939786 2.577683 17 C 5.504725 3.703610 4.731824 12.236985 2.548759 18 C 1.377611 5.989427 7.754268 6.865814 4.444629 19 C 6.855700 5.240300 5.255674 14.236502 3.867899 20 C 6.839805 4.733164 5.278843 13.590096 3.844845 21 C 6.058150 2.198942 1.324472 12.296491 3.606685 22 C 2.315172 6.471046 7.940661 7.774611 4.816448 23 C 7.399807 5.388305 5.502412 14.509296 4.332995 24 C 2.454826 6.710392 8.605262 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752698 4.127464 26 C 3.746103 7.844146 9.620941 4.833157 6.830061 27 C 2.830774 6.578245 8.656165 4.833733 5.641937 28 C 4.880663 8.714335 10.557667 3.511189 7.934402 29 C 4.216427 7.589435 9.682738 3.511438 6.933373 30 C 5.073956 8.604835 10.590781 2.591975 7.984585 31 C 6.468515 9.740777 11.732035 1.163403 9.303484 32 H 3.329300 4.966680 6.102424 10.940451 2.143384 33 H 2.968737 2.734494 4.159891 9.481119 2.160950 34 H 4.073039 3.303543 3.919835 11.137663 2.194401 35 H 2.799425 5.293305 7.178511 9.319613 2.833969 36 H 4.064470 5.510484 6.986905 11.066657 2.768337 37 H 3.257084 6.387256 7.988585 10.134657 3.502392 38 H 3.793037 1.917694 4.052202 9.744816 1.934180 39 H 5.279629 3.545861 4.959917 11.538290 2.710562 40 H 7.586499 6.078249 5.814403 15.074199 4.730544 41 H 7.581761 5.306432 5.862087 14.000422 4.714285 42 H 6.411706 3.228129 2.153186 12.902544 4.016869 43 H 3.359291 7.332824 8.684266 7.746476 5.836375 44 H 7.099469 2.103222 2.150451 11.912610 4.961054 45 H 4.111194 8.215049 9.827346 5.633539 7.107951 46 H 2.449447 5.890185 8.049979 5.652385 4.881728 47 H 5.847227 9.637001 11.398009 3.494361 8.904552 48 H 4.844670 7.767237 9.924186 3.495016 7.272317 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876318 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638352 1.397083 3.634875 4.922793 18 C 3.676229 4.457016 5.914969 4.280825 2.221021 19 C 4.438903 4.407592 2.451919 4.834904 5.829558 20 C 4.749089 4.804724 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634313 6.129022 5.439162 22 C 3.914231 4.586002 6.197334 4.757833 2.438782 23 C 5.074091 5.089160 2.798008 5.178680 6.532380 24 C 4.942846 5.583406 7.054600 5.333732 3.585147 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174338 6.689029 8.337955 6.625988 4.732208 27 C 5.223897 5.877150 7.086920 5.359112 4.123813 28 C 7.366371 7.826552 9.445909 7.698075 5.979928 29 C 6.586786 7.142375 8.357123 6.633840 5.509510 30 C 7.548995 8.030344 9.460025 7.706643 6.310260 31 C 8.923408 9.354755 10.760552 9.011842 7.720640 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190906 3.542922 1.090969 2.748221 36 H 2.172176 4.239832 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718956 38 H 3.222932 2.410461 2.733029 3.787253 3.751531 39 H 3.766807 3.870739 2.131098 3.653953 4.951714 40 H 5.147910 5.092851 3.427756 5.608218 6.468625 41 H 5.633716 5.711319 3.427793 5.397117 7.034026 42 H 5.103221 2.873558 3.943594 6.408214 5.626195 43 H 4.947976 5.465547 7.199429 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362578 6.835377 8.594947 6.947777 4.863973 46 H 4.570995 5.313822 6.256669 4.578320 3.716735 47 H 8.305867 8.711029 10.422572 8.681266 6.876334 48 H 7.049162 7.596681 8.616352 6.950470 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826226 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160946 2.425644 0.000000 21 C 3.782007 4.309081 6.827804 4.543886 4.997721 22 C 6.662688 7.301188 1.373790 8.015564 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809827 1.470284 9.276089 9.178007 25 C 4.912316 4.342185 7.250775 5.585276 5.076638 26 C 9.127119 9.158265 2.511239 10.494074 10.524948 27 C 8.141637 7.607428 2.482773 9.440358 8.975625 28 C 10.326697 10.156571 3.780616 11.685568 11.535631 29 C 9.463115 8.776799 3.762801 10.745037 10.134819 30 C 10.483375 9.991452 4.273867 11.805606 11.364472 31 C 11.830068 11.210589 5.702420 13.137772 12.573762 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492553 3.632068 5.471892 5.749144 34 H 2.893270 4.122076 4.798587 4.169404 5.116594 35 H 4.550979 3.846253 4.098334 5.569154 4.994352 36 H 3.348033 3.009738 5.347769 4.130031 3.849010 37 H 4.528144 4.636827 4.296960 5.490138 5.579954 38 H 4.022975 2.899904 4.938861 5.077744 4.220620 39 H 3.352776 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715220 4.803166 7.102707 4.405630 5.371478 43 H 7.581475 8.341008 2.220580 8.923399 9.593667 44 H 5.798616 4.892381 7.953321 6.368245 5.533442 45 H 9.240224 9.540851 2.745885 10.611520 10.883354 46 H 7.392105 6.661530 2.670898 8.643558 8.015132 47 H 11.250902 11.180229 4.655769 12.619497 12.558930 48 H 9.811359 8.868629 4.630109 11.037395 10.191831 21 22 23 24 25 21 C 0.000000 22 C 6.876712 0.000000 23 C 5.078042 8.854816 0.000000 24 C 7.823630 2.538609 9.812084 0.000000 25 C 2.091004 7.662919 5.632886 7.947035 0.000000 26 C 8.830134 3.025597 11.106160 1.403782 9.024652 27 C 8.033516 3.778125 9.784094 1.403217 7.808521 28 C 9.876319 4.409582 12.213758 2.425957 9.857727 29 C 9.168129 4.960032 11.019541 2.426841 8.752731 30 C 10.034848 5.219181 12.180242 2.803776 9.738260 31 C 11.263762 6.624105 13.451999 4.232348 10.818140 32 H 4.950263 4.211275 4.844384 5.688426 6.038170 33 H 3.198202 3.824878 6.132032 4.664017 3.871289 34 H 2.646797 4.614970 5.108078 6.065513 4.137734 35 H 6.410639 4.871327 5.727618 4.901475 6.527760 36 H 6.153623 5.781521 4.316180 6.398548 6.582318 37 H 7.009712 4.634085 5.932928 5.355597 7.593208 38 H 3.677138 5.671148 5.124485 5.635211 3.138935 39 H 4.687763 7.285968 3.372922 7.434883 4.276761 40 H 5.058223 8.515233 2.162735 9.990026 6.336399 41 H 5.779346 9.439992 2.145526 9.850671 5.539501 42 H 1.081145 6.945183 5.175802 8.213267 3.150622 43 H 7.614996 1.080595 9.826211 2.948837 8.471460 44 H 3.136752 8.480566 6.223365 8.508585 1.081491 45 H 8.948382 2.727847 11.342790 2.165836 9.368937 46 H 7.467702 4.044523 8.888522 2.147345 7.142297 47 H 10.706199 5.068222 13.198776 3.408811 10.746382 48 H 9.523052 5.902197 11.179682 3.409988 8.887909 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810522 6.141275 8.078495 7.520846 8.394518 33 H 5.708941 5.020553 6.821977 6.255207 7.063170 34 H 7.066310 6.558246 8.293749 7.864098 8.652197 35 H 6.255131 4.669648 7.192818 5.859478 7.028250 36 H 7.706656 6.350835 8.763910 7.593306 8.719443 37 H 6.541345 5.516155 7.632969 6.771025 7.737944 38 H 6.935057 5.329257 7.797774 6.404572 7.571069 39 H 8.812807 7.054062 9.703376 8.131103 9.404810 40 H 11.149482 10.261990 12.389709 11.594114 12.599187 41 H 11.223881 9.516776 12.161593 10.598408 11.881914 42 H 9.152495 8.580819 10.278470 9.771139 10.565857 43 H 2.917170 4.325204 4.254204 5.325418 5.300665 44 H 9.583625 8.222307 10.304582 9.046047 10.061665 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.382971 3.251864 0.000000 34 H 10.015389 2.606350 1.778875 0.000000 35 H 8.269191 3.059450 4.266359 4.749417 0.000000 36 H 9.998152 2.496823 4.716716 4.527012 1.776029 37 H 9.045571 2.473856 4.854832 4.877627 1.774130 38 H 8.740961 4.034335 2.601023 3.460932 3.492714 39 H 10.555304 4.319347 4.530198 4.581149 3.546229 40 H 13.958034 4.494156 6.149628 4.650795 6.438170 41 H 13.028357 5.806307 6.602089 6.116052 5.556426 42 H 11.840590 4.914937 3.580308 2.546705 6.846370 43 H 6.634977 5.143113 4.667223 5.397818 5.926896 44 H 11.045000 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844872 5.867913 7.052081 6.736290 46 H 4.596554 5.573833 4.583356 6.086149 3.783310 47 H 2.676188 8.956404 7.685690 9.113553 8.221631 48 H 2.676179 8.048937 6.776215 8.410522 6.060101 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171466 4.712194 2.412100 0.000000 40 H 4.931210 6.132749 6.056465 4.951067 0.000000 41 H 4.521624 6.288712 4.768499 2.498557 4.300578 42 H 6.420173 7.187036 4.508445 5.357772 4.701714 43 H 6.815413 5.592391 6.667605 8.347273 9.354881 44 H 7.266357 8.338940 3.662965 4.661075 7.154621 45 H 8.031759 6.782126 7.433377 9.307414 11.178205 46 H 5.501056 4.869628 4.466152 6.052904 9.516937 47 H 9.758042 8.562437 8.810678 10.753768 13.285701 48 H 7.826490 7.162012 6.520988 8.117772 11.943912 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485519 7.610409 0.000000 44 H 5.807102 4.167826 9.291376 0.000000 45 H 11.654824 9.148588 2.249666 10.009643 0.000000 46 H 8.508351 8.075511 4.798838 7.532874 4.298456 47 H 13.207280 11.061290 4.700577 11.198780 2.451503 48 H 10.550622 10.212692 6.348171 9.066452 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013568435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3551 3031. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003033 -0.000002179 2 9 0.000000295 -0.000002317 -0.000000793 3 9 -0.000000170 0.000001417 -0.000000207 4 8 -0.000000215 0.000001505 0.000000557 5 7 0.000000099 -0.000001021 0.000002942 6 7 0.000000322 -0.000000089 -0.000001632 7 7 -0.000000258 0.000000324 0.000003719 8 7 -0.000000008 -0.000001019 0.000005205 9 7 -0.000000344 0.000002422 0.000000015 10 6 -0.000000025 0.000000058 0.000000120 11 6 -0.000000007 -0.000000313 -0.000001821 12 6 0.000000065 -0.000001308 0.000001308 13 6 -0.000000034 0.000000446 -0.000000071 14 6 -0.000000031 0.000001068 -0.000002872 15 6 -0.000000031 -0.000001272 -0.000001392 16 6 0.000000043 -0.000000822 -0.000000285 17 6 -0.000000217 0.000001990 0.000000348 18 6 0.000000142 -0.000001272 -0.000001085 19 6 0.000000104 -0.000000473 -0.000000494 20 6 -0.000000346 0.000002335 0.000000280 21 6 0.000000059 -0.000001943 0.000003819 22 6 0.000000387 -0.000002872 -0.000001883 23 6 -0.000000080 0.000001117 -0.000000165 24 6 0.000000108 -0.000000470 -0.000001027 25 6 -0.000000241 0.000000236 0.000005180 26 6 0.000000366 -0.000001323 -0.000001294 27 6 -0.000000144 0.000001244 -0.000000856 28 6 0.000000047 -0.000000582 -0.000001097 29 6 -0.000000033 0.000001999 -0.000000464 30 6 -0.000000084 0.000001025 -0.000000433 31 6 -0.000000208 0.000001812 -0.000000302 32 1 0.000000242 -0.000001371 -0.000002102 33 1 0.000000159 -0.000001500 0.000001437 34 1 0.000000270 -0.000002539 0.000000912 35 1 -0.000000142 0.000002092 -0.000002452 36 1 -0.000000092 0.000001583 -0.000002909 37 1 0.000000077 0.000000714 -0.000004084 38 1 -0.000000242 0.000001540 0.000001825 39 1 -0.000000375 0.000002939 0.000000637 40 1 0.000000203 -0.000001450 -0.000000834 41 1 -0.000000440 0.000003575 0.000000538 42 1 0.000000217 -0.000003054 0.000003496 43 1 0.000000440 -0.000003816 -0.000002116 44 1 -0.000000370 0.000001193 0.000006076 45 1 0.000000375 -0.000002626 -0.000001623 46 1 -0.000000278 0.000001914 -0.000000688 47 1 0.000000142 -0.000001325 -0.000001119 48 1 -0.000000404 0.000003260 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000046 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 101 DE= 1.82D-12 DEPred=-4.42D-12 R=-4.12D-01 Trust test=-4.12D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 Eigenvalues --- 0.00048 0.00229 0.00308 0.00370 0.00478 Eigenvalues --- 0.00526 0.00990 0.01143 0.01404 0.01499 Eigenvalues --- 0.01794 0.01848 0.01975 0.02042 0.02067 Eigenvalues --- 0.02128 0.02143 0.02154 0.02166 0.02175 Eigenvalues --- 0.02188 0.02196 0.02203 0.02228 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02450 Eigenvalues --- 0.02505 0.02634 0.02901 0.02984 0.03878 Eigenvalues --- 0.04833 0.04919 0.05318 0.05593 0.05609 Eigenvalues --- 0.05689 0.05872 0.06132 0.06382 0.06766 Eigenvalues --- 0.07277 0.08074 0.08897 0.09343 0.12262 Eigenvalues --- 0.13505 0.14406 0.15306 0.15960 0.15989 Eigenvalues --- 0.16003 0.16005 0.16014 0.16021 0.16050 Eigenvalues --- 0.16069 0.16116 0.16491 0.16880 0.17433 Eigenvalues --- 0.18007 0.18680 0.19972 0.21078 0.22131 Eigenvalues --- 0.22607 0.22680 0.23114 0.23616 0.24125 Eigenvalues --- 0.24208 0.24308 0.24714 0.24960 0.25091 Eigenvalues --- 0.25099 0.25804 0.25873 0.26626 0.27252 Eigenvalues --- 0.27989 0.28656 0.29441 0.30419 0.31658 Eigenvalues --- 0.32463 0.33584 0.33904 0.34447 0.34506 Eigenvalues --- 0.34538 0.34631 0.34869 0.34898 0.35217 Eigenvalues --- 0.35410 0.35466 0.35472 0.35507 0.35542 Eigenvalues --- 0.35560 0.35638 0.35948 0.36156 0.36413 Eigenvalues --- 0.38387 0.41096 0.41426 0.42362 0.42777 Eigenvalues --- 0.43045 0.44047 0.44456 0.45348 0.46452 Eigenvalues --- 0.46550 0.46932 0.47179 0.47612 0.47888 Eigenvalues --- 0.48051 0.48709 0.50223 0.50796 0.51943 Eigenvalues --- 0.53087 0.54915 0.56200 0.57098 0.61174 Eigenvalues --- 0.64361 0.67688 1.27438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.12460389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25635 0.74365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 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D115 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.996841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714508 2.562706 2 9 0 -3.569190 -1.142757 1.731910 3 9 0 -7.010340 -1.112185 -1.438207 4 8 0 -0.873556 0.290266 -1.258480 5 7 0 -2.130714 2.040713 0.730742 6 7 0 1.550276 -1.017723 0.229865 7 7 0 -1.823372 2.743140 -0.382152 8 7 0 -3.484785 3.761557 0.751137 9 7 0 8.660954 0.929679 -1.670682 10 6 0 -1.561302 -0.209815 -0.138799 11 6 0 -0.886714 -1.562264 0.256182 12 6 0 -1.438146 0.801595 1.025629 13 6 0 -3.038209 -0.457605 -0.476236 14 6 0 -0.805311 -2.513702 -0.940724 15 6 0 0.478423 -1.383333 0.866214 16 6 0 -3.968980 -0.907489 0.461856 17 6 0 -3.519359 -0.242488 -1.770091 18 6 0 2.652169 -0.968558 1.055230 19 6 0 -5.304170 -1.134882 0.170774 20 6 0 -4.850998 -0.456613 -2.113594 21 6 0 -3.122149 2.659648 1.390291 22 6 0 2.404219 -1.316036 2.361017 23 6 0 -5.722415 -0.899786 -1.130731 24 6 0 3.948876 -0.565543 0.491437 25 6 0 -2.665697 3.762723 -0.326443 26 6 0 5.113819 -0.522520 1.273525 27 6 0 4.033853 -0.212265 -0.863920 28 6 0 6.325771 -0.139251 0.723635 29 6 0 5.240858 0.172633 -1.425706 30 6 0 6.396815 0.211580 -0.633214 31 6 0 7.644686 0.607349 -1.205054 32 1 0 -1.527031 -2.012001 1.020963 33 1 0 -0.380155 1.026618 1.182500 34 1 0 -1.859327 0.401286 1.947618 35 1 0 -0.152186 -2.100522 -1.710740 36 1 0 -1.796841 -2.677968 -1.370232 37 1 0 -0.403920 -3.479714 -0.623544 38 1 0 -1.072258 1.245528 -1.315177 39 1 0 -2.815618 0.095713 -2.522177 40 1 0 -5.989075 -1.482683 0.934831 41 1 0 -5.210871 -0.286127 -3.121969 42 1 0 -3.535543 2.282946 2.315534 43 1 0 3.087331 -1.361042 3.197090 44 1 0 -2.680001 4.529050 -1.089438 45 1 0 5.080917 -0.791573 2.323987 46 1 0 3.135405 -0.243930 -1.469665 47 1 0 7.219392 -0.110194 1.337826 48 1 0 5.294559 0.443873 -2.474744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753077 4.678898 0.000000 4 O 4.611009 4.273456 6.297563 0.000000 5 N 5.075920 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336731 8.722129 3.130649 4.811921 7 N 5.930667 4.755768 6.548543 2.772489 1.351441 8 N 7.156482 5.002134 6.401260 4.786119 2.189802 9 N 9.352683 12.862700 15.805465 9.564813 11.111316 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672595 2.969964 6.386109 2.407773 1.449835 13 C 5.017660 2.372189 4.139045 2.420111 2.919235 14 C 3.916173 4.081849 6.380762 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229516 1.352117 3.591937 3.738426 3.484740 17 C 6.259414 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260475 9.980077 4.400980 5.660121 19 C 6.536705 2.333959 2.345283 4.868691 4.524245 20 C 7.405278 4.111171 2.355564 4.136315 4.661205 21 C 5.959278 3.843804 6.111068 4.205488 1.342025 22 C 1.711993 6.008945 10.154289 5.140503 5.872919 23 C 7.497792 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641549 11.141220 5.201007 6.619007 25 C 7.072801 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717193 12.437702 6.551361 7.703767 27 C 4.977178 8.087670 11.095668 4.948825 6.754312 28 C 6.077504 9.996694 13.545185 7.479544 8.732951 29 C 6.294681 9.450806 12.318392 6.117831 7.904433 30 C 6.767070 10.331955 13.496376 7.297632 8.827505 31 C 8.191640 11.723465 14.757404 8.524309 10.067784 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416338 2.313921 6.347231 3.356059 2.059650 35 H 4.384976 4.944195 6.934361 2.537870 5.198580 36 H 4.784384 3.888622 5.443976 3.110524 5.176052 37 H 3.821408 4.585680 7.064960 3.851812 5.940625 38 H 5.208253 4.606876 6.390209 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938238 2.570356 2.609897 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453891 42 H 5.866815 3.475225 6.139357 4.881652 2.131617 43 H 2.446111 6.819360 11.113545 6.186077 6.699463 44 H 8.005961 6.396879 7.120184 4.610760 3.131548 45 H 4.433125 8.677455 12.667099 7.032794 7.909987 46 H 4.909745 7.483954 10.182879 4.049906 6.147633 47 H 6.775523 10.845045 14.532572 8.508642 9.613503 48 H 7.118557 9.938782 12.446135 6.288763 8.243768 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613554 10.717745 12.704477 0.000000 10 C 3.235821 2.974533 4.501508 10.399021 0.000000 11 C 2.497226 4.452112 5.944579 10.053883 1.562112 12 C 3.588010 2.428959 3.609080 10.453627 1.547259 13 C 4.676163 3.424828 4.416696 11.841523 1.535095 14 C 3.026057 5.383571 7.029997 10.099500 2.553918 15 C 1.299030 4.887173 6.495396 8.873538 2.558842 16 C 5.525229 4.317762 4.702991 12.939789 2.577683 17 C 5.504726 3.703609 4.731824 12.236989 2.548759 18 C 1.377611 5.989427 7.754267 6.865814 4.444629 19 C 6.855701 5.240299 5.255673 14.236505 3.867899 20 C 6.839806 4.733163 5.278843 13.590101 3.844845 21 C 6.058151 2.198942 1.324473 12.296498 3.606685 22 C 2.315172 6.471044 7.940657 7.774611 4.816447 23 C 7.399807 5.388303 5.502412 14.509300 4.332995 24 C 2.454826 6.710395 8.605264 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752708 4.127464 26 C 3.746104 7.844133 9.620925 4.833157 6.830057 27 C 2.830774 6.578268 8.656188 4.833733 5.641946 28 C 4.880664 8.714326 10.557655 3.511189 7.934399 29 C 4.216427 7.589457 9.682761 3.511437 6.933381 30 C 5.073956 8.604842 10.590787 2.591975 7.984588 31 C 6.468515 9.740786 11.732043 1.163403 9.303487 32 H 3.329300 4.966680 6.102424 10.940451 2.143384 33 H 2.968738 2.734494 4.159891 9.481123 2.160950 34 H 4.073040 3.303543 3.919835 11.137667 2.194402 35 H 2.799425 5.293305 7.178512 9.319613 2.833969 36 H 4.064470 5.510483 6.986906 11.066657 2.768336 37 H 3.257083 6.387256 7.988585 10.134654 3.502392 38 H 3.793039 1.917695 4.052202 9.744823 1.934180 39 H 5.279631 3.545861 4.959917 11.538296 2.710563 40 H 7.586499 6.078248 5.814402 15.074202 4.730544 41 H 7.581763 5.306430 5.862087 14.000427 4.714285 42 H 6.411707 3.228129 2.153186 12.902550 4.016869 43 H 3.359291 7.332823 8.684263 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912623 4.961054 45 H 4.111195 8.215023 9.827314 5.633539 7.107941 46 H 2.449448 5.890225 8.050019 5.652385 4.881744 47 H 5.847228 9.636983 11.397986 3.494361 8.904546 48 H 4.844671 7.767273 9.924224 3.495017 7.272330 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876318 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922793 18 C 3.676229 4.457016 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749089 4.804724 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585999 6.197333 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532380 24 C 4.942847 5.583407 7.054601 5.333733 3.585147 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174338 6.689019 8.337951 6.625994 4.732208 27 C 5.223897 5.877165 7.086927 5.359106 4.123814 28 C 7.366371 7.826544 9.445907 7.698080 5.979928 29 C 6.586786 7.142389 8.357131 6.633834 5.509511 30 C 7.548996 8.030347 9.460027 7.706642 6.310261 31 C 8.923409 9.354759 10.760555 9.011841 7.720640 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718956 38 H 3.222932 2.410461 2.733028 3.787253 3.751532 39 H 3.766807 3.870739 2.131099 3.653953 4.951715 40 H 5.147910 5.092851 3.427756 5.608219 6.468625 41 H 5.633716 5.711319 3.427793 5.397118 7.034027 42 H 5.103221 2.873558 3.943595 6.408215 5.626194 43 H 4.947976 5.465545 7.199428 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982585 45 H 6.362579 6.835356 8.594940 6.947787 4.863973 46 H 4.570995 5.313848 6.256682 4.578306 3.716735 47 H 8.305867 8.711016 10.422567 8.681273 6.876334 48 H 7.049162 7.596703 8.616363 6.950459 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826227 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782007 4.309081 6.827803 4.543886 4.997721 22 C 6.662687 7.301188 1.373790 8.015562 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809828 1.470284 9.276089 9.178009 25 C 4.912315 4.342185 7.250775 5.585275 5.076637 26 C 9.127116 9.158263 2.511239 10.494071 10.524946 27 C 8.141643 7.607435 2.482773 9.440364 8.975632 28 C 10.326694 10.156570 3.780616 11.685566 11.535630 29 C 9.463122 8.776807 3.762801 10.745043 10.134826 30 C 10.483377 9.991455 4.273867 11.805608 11.364476 31 C 11.830070 11.210593 5.702420 13.137775 12.573766 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471892 5.749144 34 H 2.893271 4.122076 4.798586 4.169404 5.116594 35 H 4.550980 3.846254 4.098334 5.569155 4.994353 36 H 3.348034 3.009738 5.347770 4.130032 3.849010 37 H 4.528144 4.636827 4.296961 5.490139 5.579954 38 H 4.022975 2.899903 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715220 4.803166 7.102705 4.405631 5.371479 43 H 7.581474 8.341008 2.220580 8.923397 9.593666 44 H 5.798615 4.892380 7.953322 6.368244 5.533441 45 H 9.240217 9.540845 2.745885 10.611513 10.883348 46 H 7.392116 6.661543 2.670898 8.643568 8.015143 47 H 11.250897 11.180225 4.655769 12.619493 12.558927 48 H 9.811369 8.868641 4.630109 11.037404 10.191842 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078042 8.854815 0.000000 24 C 7.823631 2.538609 9.812085 0.000000 25 C 2.091004 7.662916 5.632885 7.947037 0.000000 26 C 8.830119 3.025597 11.106157 1.403782 9.024637 27 C 8.033537 3.778125 9.784100 1.403217 7.808545 28 C 9.876308 4.409582 12.213757 2.425957 9.857716 29 C 9.168150 4.960033 11.019548 2.426841 8.752756 30 C 10.034853 5.219181 12.180245 2.803776 9.738267 31 C 11.263769 6.624105 13.452002 4.232348 10.818149 32 H 4.950264 4.211275 4.844383 5.688426 6.038170 33 H 3.198202 3.824875 6.132032 4.664017 3.871289 34 H 2.646796 4.614967 5.108078 6.065513 4.137734 35 H 6.410639 4.871328 5.727619 4.901476 6.527761 36 H 6.153623 5.781522 4.316181 6.398549 6.582318 37 H 7.009713 4.634087 5.932929 5.355597 7.593208 38 H 3.677138 5.671147 5.124485 5.635213 3.138935 39 H 4.687764 7.285968 3.372922 7.434885 4.276761 40 H 5.058223 8.515231 2.162735 9.990026 6.336398 41 H 5.779346 9.439992 2.145526 9.850672 5.539499 42 H 1.081145 6.945179 5.175803 8.213267 3.150622 43 H 7.614993 1.080595 9.826210 2.948837 8.471457 44 H 3.136752 8.480564 6.223364 8.508587 1.081491 45 H 8.948352 2.727846 11.342784 2.165836 9.368907 46 H 7.467737 4.044523 8.888532 2.147345 7.142340 47 H 10.706178 5.068221 13.198773 3.408811 10.746361 48 H 9.523084 5.902197 11.179692 3.409988 8.887949 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141274 8.078496 7.520846 8.394518 33 H 5.708928 5.020570 6.821968 6.255223 7.063173 34 H 7.066299 6.558259 8.293742 7.864110 8.652200 35 H 6.255137 4.669641 7.192823 5.859472 7.028250 36 H 7.706661 6.350829 8.763914 7.593301 8.719443 37 H 6.541354 5.516143 7.632977 6.771014 7.737942 38 H 6.935050 5.329274 7.797769 6.404589 7.571075 39 H 8.812805 7.054071 9.703376 8.131112 9.404814 40 H 11.149479 10.261995 12.389707 11.594119 12.599189 41 H 11.223879 9.516783 12.161593 10.598415 11.881918 42 H 9.152480 8.580837 10.278458 9.771157 10.565860 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583610 8.222333 10.304572 9.046074 10.061673 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382975 3.251865 0.000000 34 H 10.015392 2.606351 1.778875 0.000000 35 H 8.269190 3.059450 4.266359 4.749417 0.000000 36 H 9.998152 2.496823 4.716716 4.527012 1.776029 37 H 9.045568 2.473856 4.854832 4.877627 1.774130 38 H 8.740968 4.034335 2.601023 3.460932 3.492714 39 H 10.555309 4.319347 4.530198 4.581150 3.546230 40 H 13.958037 4.494156 6.149628 4.650795 6.438171 41 H 13.028362 5.806307 6.602088 6.116052 5.556427 42 H 11.840595 4.914937 3.580308 2.546705 6.846370 43 H 6.634977 5.143113 4.667221 5.397815 5.926897 44 H 11.045011 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844873 5.867889 7.052060 6.736301 46 H 4.596554 5.573833 4.583387 6.086171 3.783294 47 H 2.676188 8.956405 7.685674 9.113540 8.221639 48 H 2.676179 8.048936 6.776238 8.410540 6.060090 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171465 4.712194 2.412100 0.000000 40 H 4.931211 6.132750 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420173 7.187037 4.508445 5.357773 4.701715 43 H 6.815414 5.592393 6.667604 8.347273 9.354879 44 H 7.266356 8.338940 3.662965 4.661074 7.154620 45 H 8.031768 6.782145 7.433361 9.307408 11.178198 46 H 5.501044 4.869604 4.466182 6.052919 9.516946 47 H 9.758049 8.562449 8.810669 10.753765 13.285697 48 H 7.826481 7.161994 6.521013 8.117786 11.943920 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610404 0.000000 44 H 5.807101 4.167826 9.291374 0.000000 45 H 11.654819 9.148559 2.249664 10.009613 0.000000 46 H 8.508362 8.075543 4.798839 7.532919 4.298456 47 H 13.207277 11.061269 4.700576 11.198758 2.451503 48 H 10.550633 10.212721 6.348172 9.066496 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012509758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2421 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000556 -0.000003032 -0.000002140 2 9 0.000000305 -0.000002322 -0.000000759 3 9 -0.000000160 0.000001417 -0.000000206 4 8 -0.000000211 0.000001493 0.000000577 5 7 0.000000036 -0.000001029 0.000002992 6 7 0.000000221 -0.000000129 -0.000001510 7 7 -0.000000236 0.000000322 0.000003689 8 7 -0.000000035 -0.000001107 0.000005209 9 7 -0.000000338 0.000002423 0.000000003 10 6 -0.000000013 0.000000056 0.000000117 11 6 0.000000041 -0.000000338 -0.000001755 12 6 0.000000094 -0.000001323 0.000001304 13 6 -0.000000045 0.000000437 -0.000000053 14 6 -0.000000030 0.000001078 -0.000002868 15 6 0.000000063 -0.000001228 -0.000001514 16 6 0.000000058 -0.000000799 -0.000000361 17 6 -0.000000231 0.000001988 0.000000353 18 6 0.000000176 -0.000001221 -0.000001245 19 6 0.000000094 -0.000000476 -0.000000496 20 6 -0.000000333 0.000002335 0.000000286 21 6 0.000000082 -0.000001904 0.000003832 22 6 0.000000412 -0.000002881 -0.000001878 23 6 -0.000000098 0.000001111 -0.000000164 24 6 0.000000114 -0.000000445 -0.000001126 25 6 -0.000000218 0.000000295 0.000005187 26 6 0.000000236 -0.000001350 -0.000001294 27 6 -0.000000125 0.000001230 -0.000000765 28 6 0.000000076 -0.000000621 -0.000000983 29 6 -0.000000206 0.000001979 -0.000000466 30 6 -0.000000123 0.000001036 -0.000000514 31 6 -0.000000098 0.000001842 -0.000000325 32 1 0.000000247 -0.000001363 -0.000002113 33 1 0.000000145 -0.000001496 0.000001436 34 1 0.000000269 -0.000002526 0.000000894 35 1 -0.000000147 0.000002086 -0.000002448 36 1 -0.000000089 0.000001580 -0.000002913 37 1 0.000000073 0.000000717 -0.000004092 38 1 -0.000000241 0.000001547 0.000001819 39 1 -0.000000373 0.000002941 0.000000643 40 1 0.000000204 -0.000001452 -0.000000830 41 1 -0.000000445 0.000003573 0.000000537 42 1 0.000000226 -0.000003044 0.000003464 43 1 0.000000480 -0.000003818 -0.000002080 44 1 -0.000000371 0.000001188 0.000006077 45 1 0.000000383 -0.000002641 -0.000001619 46 1 -0.000000236 0.000001929 -0.000000663 47 1 0.000000194 -0.000001330 -0.000001103 48 1 -0.000000385 0.000003271 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000025 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 102 DE= 2.36D-11 DEPred=-6.00D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00216 0.00315 0.00364 0.00504 Eigenvalues --- 0.00527 0.00986 0.01142 0.01413 0.01499 Eigenvalues --- 0.01794 0.01848 0.01974 0.02042 0.02067 Eigenvalues --- 0.02128 0.02144 0.02154 0.02165 0.02176 Eigenvalues --- 0.02188 0.02194 0.02203 0.02227 0.02232 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02447 Eigenvalues --- 0.02504 0.02631 0.02918 0.02983 0.03865 Eigenvalues --- 0.04832 0.04923 0.05298 0.05585 0.05605 Eigenvalues --- 0.05688 0.05860 0.06125 0.06383 0.06751 Eigenvalues --- 0.07278 0.08038 0.08902 0.09342 0.12325 Eigenvalues --- 0.13495 0.14461 0.15303 0.15960 0.15989 Eigenvalues --- 0.16003 0.16004 0.16016 0.16020 0.16051 Eigenvalues --- 0.16069 0.16116 0.16490 0.16786 0.17437 Eigenvalues --- 0.18021 0.18683 0.19921 0.21115 0.22143 Eigenvalues --- 0.22613 0.22692 0.23085 0.23654 0.24123 Eigenvalues --- 0.24209 0.24295 0.24713 0.24959 0.25083 Eigenvalues --- 0.25108 0.25801 0.25854 0.26602 0.27262 Eigenvalues --- 0.27995 0.28631 0.29444 0.30425 0.31657 Eigenvalues --- 0.32477 0.33324 0.33970 0.34447 0.34507 Eigenvalues --- 0.34539 0.34626 0.34812 0.34887 0.35191 Eigenvalues --- 0.35411 0.35462 0.35478 0.35504 0.35539 Eigenvalues --- 0.35565 0.35644 0.35921 0.36158 0.36328 Eigenvalues --- 0.38395 0.41127 0.41418 0.42341 0.42798 Eigenvalues --- 0.43018 0.44047 0.44495 0.45412 0.46465 Eigenvalues --- 0.46524 0.46937 0.47175 0.47612 0.47928 Eigenvalues --- 0.48046 0.48753 0.50239 0.50807 0.51940 Eigenvalues --- 0.53142 0.54882 0.56202 0.57059 0.61013 Eigenvalues --- 0.64422 0.67572 1.27317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.10302312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.32047418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 -0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 -0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 -0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14024 0.00000 0.00000 -0.00000 -0.00000 3.14024 D5 -2.80458 0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11390 0.00000 0.00000 0.00000 0.00000 3.11391 D9 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 0.00000 0.00000 -0.98135 D11 1.10579 0.00000 0.00000 0.00000 0.00000 1.10579 D12 -3.11958 0.00000 0.00000 0.00000 0.00000 -3.11957 D13 2.12754 0.00000 0.00000 0.00000 0.00000 2.12754 D14 -2.06851 -0.00000 0.00000 0.00000 0.00000 -2.06851 D15 -0.01069 0.00000 0.00000 0.00000 0.00000 -0.01068 D16 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 -0.00000 0.00000 -0.00000 -0.00000 -3.11536 D19 0.03307 0.00000 0.00000 -0.00000 -0.00000 0.03307 D20 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12053 -0.00000 0.00000 -0.00000 -0.00000 -3.12053 D22 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D23 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D24 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00000 0.00000 0.00000 -0.92419 D31 1.24685 0.00000 0.00000 0.00000 0.00000 1.24686 D32 -2.98857 -0.00000 0.00000 0.00000 0.00000 -2.98856 D33 -2.99430 0.00000 0.00000 0.00000 0.00000 -2.99430 D34 -0.82326 0.00000 0.00000 0.00000 0.00000 -0.82325 D35 1.22451 0.00000 0.00000 0.00000 0.00000 1.22451 D36 1.17201 0.00000 0.00000 0.00000 0.00000 1.17201 D37 -2.94013 0.00000 0.00000 0.00000 0.00000 -2.94012 D38 -0.89236 0.00000 0.00000 0.00000 0.00000 -0.89236 D39 1.15754 -0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 -0.00000 0.00000 0.00000 0.00000 -0.98915 D53 2.15745 -0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06327 D57 -1.07246 0.00000 0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 -0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92770 -0.00000 0.00000 0.00001 0.00001 1.92771 D64 -1.24522 0.00000 0.00000 0.00001 0.00001 -1.24521 D65 -2.17224 -0.00000 0.00000 0.00001 0.00001 -2.17223 D66 0.93802 0.00000 0.00000 0.00001 0.00001 0.93803 D67 -0.11002 -0.00000 0.00000 0.00001 0.00001 -0.11001 D68 3.00024 0.00000 0.00000 0.00001 0.00001 3.00025 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D87 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11813 -0.00000 0.00000 0.00001 0.00001 -3.11813 D90 0.02381 0.00000 0.00000 0.00001 0.00001 0.02381 D91 0.02255 -0.00000 0.00000 0.00001 0.00001 0.02256 D92 -3.11870 0.00000 0.00000 0.00001 0.00001 -3.11869 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D107 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D112 -0.00116 0.00000 0.00000 -0.00000 -0.00000 -0.00116 D113 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000016 0.000004 NO Predicted change in Energy=-1.455542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714528 2.562702 2 9 0 -3.569187 -1.142748 1.731916 3 9 0 -7.010347 -1.112176 -1.438190 4 8 0 -0.873557 0.290253 -1.258489 5 7 0 -2.130701 2.040712 0.730729 6 7 0 1.550272 -1.017727 0.229865 7 7 0 -1.823361 2.743132 -0.382169 8 7 0 -3.484761 3.761565 0.751124 9 7 0 8.660944 0.929714 -1.670669 10 6 0 -1.561301 -0.209822 -0.138804 11 6 0 -0.886717 -1.562271 0.256180 12 6 0 -1.438137 0.801592 1.025619 13 6 0 -3.038210 -0.457608 -0.476235 14 6 0 -0.805316 -2.513712 -0.940724 15 6 0 0.478421 -1.383344 0.866212 16 6 0 -3.968980 -0.907484 0.461862 17 6 0 -3.519364 -0.242494 -1.770089 18 6 0 2.652166 -0.968566 1.055231 19 6 0 -5.304171 -1.134873 0.170785 20 6 0 -4.851005 -0.456616 -2.113588 21 6 0 -3.122128 2.659657 1.390282 22 6 0 2.404218 -1.316055 2.361015 23 6 0 -5.722420 -0.899782 -1.130719 24 6 0 3.948872 -0.565544 0.491440 25 6 0 -2.665679 3.762721 -0.326460 26 6 0 5.113817 -0.522533 1.273525 27 6 0 4.033844 -0.212245 -0.863911 28 6 0 6.325767 -0.139255 0.723637 29 6 0 5.240848 0.172662 -1.425695 30 6 0 6.396807 0.211598 -0.633206 31 6 0 7.644677 0.607376 -1.205043 32 1 0 -1.527035 -2.012005 1.020962 33 1 0 -0.380145 1.026612 1.182487 34 1 0 -1.859318 0.401288 1.947611 35 1 0 -0.152189 -2.100536 -1.710741 36 1 0 -1.796847 -2.677976 -1.370233 37 1 0 -0.403930 -3.479726 -0.623542 38 1 0 -1.072256 1.245515 -1.315189 39 1 0 -2.815624 0.095700 -2.522179 40 1 0 -5.989076 -1.482668 0.934846 41 1 0 -5.210880 -0.286133 -3.121961 42 1 0 -3.535520 2.282961 2.315529 43 1 0 3.087330 -1.361066 3.197088 44 1 0 -2.679982 4.529045 -1.089458 45 1 0 5.080918 -0.791603 2.323983 46 1 0 3.135395 -0.243900 -1.469654 47 1 0 7.219391 -0.110208 1.337827 48 1 0 5.294546 0.443919 -2.474730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611017 4.273457 6.297562 0.000000 5 N 5.075929 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336726 8.722129 3.130648 4.811910 7 N 5.930677 4.755768 6.548542 2.772487 1.351442 8 N 7.156490 5.002137 6.401267 4.786120 2.189802 9 N 9.352683 12.862689 15.805465 9.564806 11.111284 10 C 3.861521 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369640 2.392957 3.841117 12 C 3.672603 2.969964 6.386109 2.407773 1.449835 13 C 5.017661 2.372190 4.139045 2.420111 2.919236 14 C 3.916169 4.081853 6.380767 2.822738 5.029232 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259415 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260469 9.980077 4.400983 5.660112 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405278 4.111171 2.355564 4.136314 4.661206 21 C 5.959286 3.843808 6.111074 4.205489 1.342025 22 C 1.711993 6.008940 10.154288 5.140510 5.872921 23 C 7.497791 3.590282 1.341047 4.994394 5.001194 24 C 3.979127 7.641541 11.141219 5.201006 6.618990 25 C 7.072811 5.396005 6.623950 4.017264 2.090255 26 C 4.702404 8.717186 12.437702 6.551364 7.703758 27 C 4.977177 8.087659 11.095668 4.948817 6.754281 28 C 6.077504 9.996686 13.545185 7.479544 8.732935 29 C 6.294681 9.450795 12.318391 6.117821 7.904398 30 C 6.767070 10.331945 13.496376 7.297627 8.827478 31 C 8.191640 11.723455 14.757403 8.524303 10.067754 32 H 2.767164 2.330547 6.076499 3.305045 4.107696 33 H 3.271005 3.895893 7.443248 2.596930 2.072904 34 H 3.416344 2.313920 6.347230 3.356059 2.059650 35 H 4.384972 4.944200 6.934369 2.537868 5.198579 36 H 4.784381 3.888629 5.443981 3.110519 5.176052 37 H 3.821401 4.585684 7.064962 3.851811 5.940625 38 H 5.208262 4.606877 6.390209 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325163 3.851442 40 H 6.938234 2.570356 2.609896 5.841447 5.229047 41 H 8.360965 5.195101 2.599138 4.755746 5.453892 42 H 5.866821 3.475230 6.139364 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186085 6.699467 44 H 8.005971 6.396880 7.120187 4.610759 3.131548 45 H 4.433126 8.677451 12.667100 7.032802 7.909988 46 H 4.909744 7.483943 10.182877 4.049890 6.147594 47 H 6.775523 10.845038 14.532572 8.508644 9.613492 48 H 7.118556 9.938770 12.446134 6.288748 8.243725 6 7 8 9 10 6 N 0.000000 7 N 5.089209 0.000000 8 N 6.961674 2.254286 0.000000 9 N 7.613554 10.717713 12.704432 0.000000 10 C 3.235817 2.974532 4.501510 10.399012 0.000000 11 C 2.497226 4.452111 5.944581 10.053883 1.562112 12 C 3.587999 2.428959 3.609080 10.453603 1.547259 13 C 4.676161 3.424827 4.416700 11.841517 1.535095 14 C 3.026062 5.383569 7.029999 10.099509 2.553918 15 C 1.299030 4.887173 6.495394 8.873538 2.558842 16 C 5.525226 4.317762 4.702995 12.939782 2.577683 17 C 5.504727 3.703608 4.731829 12.236987 2.548759 18 C 1.377611 5.989421 7.754256 6.865815 4.444627 19 C 6.855699 5.240298 5.255679 14.236499 3.867899 20 C 6.839807 4.733162 5.278850 13.590101 3.844845 21 C 6.058138 2.198941 1.324473 12.296459 3.606687 22 C 2.315172 6.471049 7.940657 7.774611 4.816449 23 C 7.399807 5.388302 5.502418 14.509298 4.332995 24 C 2.454826 6.710381 8.605243 5.395751 5.557495 25 C 6.398158 1.323693 1.353545 11.752668 4.127465 26 C 3.746104 7.844127 9.620911 4.833157 6.830055 27 C 2.830773 6.578236 8.656150 4.833733 5.641936 28 C 4.880663 8.714314 10.557633 3.511189 7.934395 29 C 4.216427 7.589422 9.682717 3.511438 6.933370 30 C 5.073956 8.604816 10.590752 2.591975 7.984580 31 C 6.468515 9.740756 11.732003 1.163403 9.303478 32 H 3.329301 4.966681 6.102428 10.940452 2.143384 33 H 2.968723 2.734495 4.159890 9.481095 2.160950 34 H 4.073028 3.303544 3.919835 11.137643 2.194401 35 H 2.799429 5.293302 7.178513 9.319621 2.833969 36 H 4.064474 5.510479 6.986909 11.066665 2.768336 37 H 3.257092 6.387253 7.988587 10.134671 3.502392 38 H 3.793034 1.917692 4.052202 9.744807 1.934180 39 H 5.279632 3.545860 4.959922 11.538295 2.710562 40 H 7.586497 6.078248 5.814408 15.074196 4.730545 41 H 7.581765 5.306429 5.862094 14.000430 4.714285 42 H 6.411694 3.228129 2.153186 12.902510 4.016872 43 H 3.359291 7.332831 8.684265 7.746477 5.836377 44 H 7.099460 2.103222 2.150451 11.912581 4.961054 45 H 4.111195 8.215028 9.827313 5.633539 7.107944 46 H 2.449447 5.890183 8.049974 5.652386 4.881729 47 H 5.847228 9.636975 11.397969 3.494361 8.904544 48 H 4.844670 7.767226 9.924169 3.495017 7.272315 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457007 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129025 5.439159 22 C 3.914231 4.586001 6.197333 4.757833 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583393 7.054599 5.333738 3.585147 25 C 5.644441 3.478974 4.239385 6.575095 6.147342 26 C 6.174339 6.689011 8.337950 6.625997 4.732208 27 C 5.223897 5.877140 7.086921 5.359116 4.123813 28 C 7.366371 7.826532 9.445905 7.698084 5.979929 29 C 6.586786 7.142362 8.357124 6.633845 5.509510 30 C 7.548996 8.030327 9.460022 7.706650 6.310260 31 C 8.923409 9.354736 10.760549 9.011850 7.720640 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222931 2.410460 2.733029 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626192 43 H 4.947976 5.465548 7.199429 5.796790 3.498554 44 H 6.490815 4.462021 5.036971 7.289508 6.982585 45 H 6.362579 6.835357 8.594941 6.947786 4.863973 46 H 4.570995 5.313817 6.256673 4.578321 3.716735 47 H 8.305867 8.711007 10.422566 8.681276 6.876334 48 H 7.049162 7.596670 8.616354 6.950473 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826228 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782012 4.309086 6.827791 4.543891 4.997727 22 C 6.662684 7.301190 1.373790 8.015560 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925287 7.809829 1.470284 9.276086 9.178010 25 C 4.912317 4.342187 7.250767 5.585278 5.076640 26 C 9.127113 9.158265 2.511240 10.494069 10.524949 27 C 8.141636 7.607432 2.482773 9.440359 8.975631 28 C 10.326690 10.156571 3.780616 11.685563 11.535632 29 C 9.463114 8.776803 3.762801 10.745038 10.134825 30 C 10.483371 9.991454 4.273867 11.805604 11.364476 31 C 11.830064 11.210592 5.702420 13.137770 12.573766 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632057 5.471891 5.749144 34 H 2.893270 4.122075 4.798576 4.169403 5.116593 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348041 3.009737 5.347772 4.130040 3.849012 37 H 4.528147 4.636827 4.296966 5.490142 5.579955 38 H 4.022975 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715227 4.803172 7.102692 4.405638 5.371486 43 H 7.581471 8.341010 2.220580 8.923394 9.593667 44 H 5.798617 4.892383 7.953315 6.368246 5.533444 45 H 9.240216 9.540849 2.745886 10.611512 10.883352 46 H 7.392107 6.661538 2.670898 8.643562 8.015141 47 H 11.250893 11.180228 4.655769 12.619490 12.558929 48 H 9.811360 8.868636 4.630109 11.037398 10.191840 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078047 8.854814 0.000000 24 C 7.823610 2.538609 9.812084 0.000000 25 C 2.091004 7.662920 5.632888 7.947019 0.000000 26 C 8.830105 3.025597 11.106157 1.403782 9.024628 27 C 8.033501 3.778125 9.784098 1.403217 7.808509 28 C 9.876287 4.409582 12.213757 2.425957 9.857699 29 C 9.168110 4.960033 11.019546 2.426841 8.752714 30 C 10.034820 5.219181 12.180244 2.803777 9.738235 31 C 11.263732 6.624105 13.452000 4.232348 10.818112 32 H 4.950267 4.211275 4.844381 5.688427 6.038172 33 H 3.198201 3.824878 6.132032 4.663999 3.871289 34 H 2.646797 4.614965 5.108078 6.065498 4.137735 35 H 6.410640 4.871327 5.727626 4.901480 6.527760 36 H 6.153627 5.781521 4.316186 6.398553 6.582317 37 H 7.009715 4.634085 5.932931 5.355607 7.593207 38 H 3.677138 5.671153 5.124485 5.635208 3.138934 39 H 4.687768 7.285972 3.372922 7.434887 4.276763 40 H 5.058228 8.515227 2.162735 9.990022 6.336400 41 H 5.779351 9.439994 2.145526 9.850675 5.539503 42 H 1.081145 6.945176 5.175810 8.213245 3.150622 43 H 7.614993 1.080595 9.826209 2.948837 8.471463 44 H 3.136753 8.480568 6.223366 8.508571 1.081491 45 H 8.948349 2.727847 11.342785 2.165836 9.368910 46 H 7.467696 4.044523 8.888529 2.147345 7.142294 47 H 10.706162 5.068222 13.198773 3.408811 10.746349 48 H 9.523036 5.902197 11.179688 3.409988 8.887896 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708919 5.020539 6.821953 6.255190 7.063148 34 H 7.066289 6.558235 8.293728 7.864084 8.652179 35 H 6.255138 4.669651 7.192826 5.859482 7.028257 36 H 7.706664 6.350838 8.763918 7.593310 8.719450 37 H 6.541359 5.516162 7.632985 6.771034 7.737957 38 H 6.935050 5.329256 7.797765 6.404569 7.571062 39 H 8.812809 7.054069 9.703379 8.131109 9.404815 40 H 11.149475 10.261990 12.389703 11.594113 12.599183 41 H 11.223883 9.516784 12.161597 10.598417 11.881921 42 H 9.152464 8.580802 10.278435 9.771118 10.565827 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583602 8.222296 10.304555 9.046031 10.061641 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382948 3.251867 0.000000 34 H 10.015369 2.606353 1.778875 0.000000 35 H 8.269198 3.059450 4.266355 4.749416 0.000000 36 H 9.998159 2.496823 4.716714 4.527014 1.776029 37 H 9.045585 2.473855 4.854831 4.877628 1.774130 38 H 8.740953 4.034335 2.601023 3.460932 3.492713 39 H 10.555309 4.319344 4.530199 4.581149 3.546233 40 H 13.958031 4.494154 6.149628 4.650794 6.438178 41 H 13.028364 5.806304 6.602089 6.116052 5.556434 42 H 11.840558 4.914942 3.580306 2.546706 6.846373 43 H 6.634978 5.143112 4.667226 5.397815 5.926894 44 H 11.044973 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844873 5.867889 7.052058 6.736299 46 H 4.596554 5.573833 4.583348 6.086143 3.783310 47 H 2.676188 8.956405 7.685664 9.113529 8.221640 48 H 2.676179 8.048937 6.776199 8.410510 6.060104 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822129 0.000000 39 H 3.171461 4.712193 2.412101 0.000000 40 H 4.931220 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420181 7.187041 4.508445 5.357777 4.701722 43 H 6.815413 5.592390 6.667612 8.347277 9.354874 44 H 7.266354 8.338939 3.662964 4.661076 7.154622 45 H 8.031767 6.782143 7.433369 9.307415 11.178195 46 H 5.501056 4.869630 4.466155 6.052914 9.516940 47 H 9.758051 8.562455 8.810668 10.753769 13.285693 48 H 7.826493 7.162019 6.520986 8.117781 11.943914 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485521 7.610402 0.000000 44 H 5.807104 4.167826 9.291381 0.000000 45 H 11.654824 9.148553 2.249666 10.009617 0.000000 46 H 8.508362 8.075503 4.798839 7.532872 4.298456 47 H 13.207282 11.061250 4.700577 11.198748 2.451503 48 H 10.550634 10.212674 6.348172 9.066439 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3015823936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2403 720. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000442 -0.000003250 -0.000002090 2 9 0.000000314 -0.000002319 -0.000000771 3 9 -0.000000142 0.000001417 -0.000000216 4 8 -0.000000190 0.000001470 0.000000624 5 7 0.000000106 -0.000001043 0.000002783 6 7 0.000000045 -0.000000322 -0.000001319 7 7 -0.000000168 0.000000411 0.000003918 8 7 -0.000000069 -0.000000996 0.000005193 9 7 -0.000000234 0.000002447 -0.000000049 10 6 0.000000017 0.000000105 0.000000054 11 6 0.000000152 -0.000000414 -0.000001621 12 6 0.000000094 -0.000001329 0.000001326 13 6 -0.000000023 0.000000405 0.000000056 14 6 -0.000000019 0.000001088 -0.000002843 15 6 0.000000192 -0.000000926 -0.000001692 16 6 0.000000113 -0.000000787 -0.000000401 17 6 -0.000000311 0.000001996 0.000000271 18 6 0.000000263 -0.000001220 -0.000001513 19 6 0.000000065 -0.000000485 -0.000000509 20 6 -0.000000285 0.000002346 0.000000289 21 6 0.000000063 -0.000001919 0.000003880 22 6 0.000000375 -0.000002717 -0.000001898 23 6 -0.000000133 0.000001099 -0.000000168 24 6 0.000000073 -0.000000447 -0.000001211 25 6 -0.000000278 0.000000166 0.000005123 26 6 0.000000156 -0.000001354 -0.000001279 27 6 -0.000000099 0.000001218 -0.000000707 28 6 0.000000144 -0.000000625 -0.000000950 29 6 -0.000000272 0.000001953 -0.000000460 30 6 -0.000000085 0.000001064 -0.000000633 31 6 -0.000000300 0.000001791 -0.000000221 32 1 0.000000239 -0.000001346 -0.000002146 33 1 0.000000110 -0.000001507 0.000001430 34 1 0.000000262 -0.000002502 0.000000894 35 1 -0.000000153 0.000002069 -0.000002456 36 1 -0.000000076 0.000001575 -0.000002911 37 1 0.000000066 0.000000730 -0.000004112 38 1 -0.000000271 0.000001541 0.000001792 39 1 -0.000000380 0.000002956 0.000000660 40 1 0.000000210 -0.000001460 -0.000000813 41 1 -0.000000444 0.000003573 0.000000544 42 1 0.000000218 -0.000003049 0.000003478 43 1 0.000000544 -0.000003799 -0.000001992 44 1 -0.000000371 0.000001182 0.000006099 45 1 0.000000384 -0.000002623 -0.000001601 46 1 -0.000000175 0.000001912 -0.000000644 47 1 0.000000210 -0.000001317 -0.000001070 48 1 -0.000000380 0.000003241 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000034 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 103 DE= -5.73D-11 DEPred=-1.46D-12 R= 3.94D+01 Trust test= 3.94D+01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 Eigenvalues --- 0.00043 0.00279 0.00304 0.00395 0.00468 Eigenvalues --- 0.00525 0.00993 0.01144 0.01410 0.01499 Eigenvalues --- 0.01794 0.01847 0.01976 0.02042 0.02067 Eigenvalues --- 0.02128 0.02142 0.02153 0.02165 0.02176 Eigenvalues --- 0.02187 0.02195 0.02203 0.02228 0.02234 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02449 Eigenvalues --- 0.02505 0.02631 0.02926 0.02982 0.03876 Eigenvalues --- 0.04829 0.04919 0.05329 0.05592 0.05604 Eigenvalues --- 0.05689 0.05875 0.06146 0.06381 0.06775 Eigenvalues --- 0.07290 0.08068 0.08884 0.09344 0.12263 Eigenvalues --- 0.13489 0.14312 0.15258 0.15962 0.15989 Eigenvalues --- 0.16003 0.16004 0.16016 0.16021 0.16050 Eigenvalues --- 0.16070 0.16117 0.16481 0.16837 0.17450 Eigenvalues --- 0.18015 0.18718 0.20008 0.21049 0.22135 Eigenvalues --- 0.22610 0.22663 0.23105 0.23610 0.24073 Eigenvalues --- 0.24211 0.24317 0.24700 0.24962 0.25092 Eigenvalues --- 0.25105 0.25795 0.25862 0.26600 0.27298 Eigenvalues --- 0.27998 0.28674 0.29451 0.30364 0.31668 Eigenvalues --- 0.32542 0.33296 0.33725 0.34444 0.34509 Eigenvalues --- 0.34541 0.34627 0.34878 0.34907 0.35258 Eigenvalues --- 0.35413 0.35459 0.35465 0.35503 0.35545 Eigenvalues --- 0.35564 0.35634 0.35945 0.36154 0.36382 Eigenvalues --- 0.38415 0.41140 0.41430 0.42338 0.42811 Eigenvalues --- 0.43028 0.44358 0.44566 0.45168 0.46313 Eigenvalues --- 0.46483 0.46935 0.47119 0.47614 0.47885 Eigenvalues --- 0.48067 0.48729 0.50170 0.50896 0.51922 Eigenvalues --- 0.53136 0.54893 0.56265 0.57373 0.60973 Eigenvalues --- 0.64622 0.67494 1.27344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.00710489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01959 0.98041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 -0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.199196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714520 2.562702 2 9 0 -3.569187 -1.142753 1.731913 3 9 0 -7.010345 -1.112179 -1.438195 4 8 0 -0.873557 0.290259 -1.258486 5 7 0 -2.130706 2.040712 0.730735 6 7 0 1.550274 -1.017725 0.229864 7 7 0 -1.823367 2.743135 -0.382161 8 7 0 -3.484770 3.761562 0.751132 9 7 0 8.660950 0.929699 -1.670673 10 6 0 -1.561301 -0.209819 -0.138802 11 6 0 -0.886716 -1.562269 0.256179 12 6 0 -1.438140 0.801593 1.025623 13 6 0 -3.038210 -0.457606 -0.476236 14 6 0 -0.805314 -2.513707 -0.940727 15 6 0 0.478422 -1.383340 0.866211 16 6 0 -3.968980 -0.907486 0.461860 17 6 0 -3.519363 -0.242490 -1.770089 18 6 0 2.652167 -0.968563 1.055230 19 6 0 -5.304171 -1.134877 0.170781 20 6 0 -4.851003 -0.456614 -2.113590 21 6 0 -3.122136 2.659652 1.390287 22 6 0 2.404218 -1.316047 2.361015 23 6 0 -5.722418 -0.899782 -1.130723 24 6 0 3.948874 -0.565543 0.491439 25 6 0 -2.665687 3.762721 -0.326451 26 6 0 5.113816 -0.522521 1.273527 27 6 0 4.033850 -0.212260 -0.863917 28 6 0 6.325768 -0.139247 0.723638 29 6 0 5.240855 0.172643 -1.425701 30 6 0 6.396811 0.211590 -0.633208 31 6 0 7.644682 0.607364 -1.205047 32 1 0 -1.527033 -2.012005 1.020960 33 1 0 -0.380148 1.026614 1.182491 34 1 0 -1.859321 0.401286 1.947614 35 1 0 -0.152188 -2.100529 -1.710743 36 1 0 -1.796845 -2.677972 -1.370235 37 1 0 -0.403926 -3.479721 -0.623547 38 1 0 -1.072257 1.245521 -1.315184 39 1 0 -2.815623 0.095707 -2.522178 40 1 0 -5.989075 -1.482675 0.934841 41 1 0 -5.210878 -0.286128 -3.121963 42 1 0 -3.535528 2.282954 2.315533 43 1 0 3.087330 -1.361057 3.197088 44 1 0 -2.679991 4.529047 -1.089448 45 1 0 5.080914 -0.791577 2.323988 46 1 0 3.135403 -0.243925 -1.469662 47 1 0 7.219389 -0.110190 1.337831 48 1 0 5.294556 0.443888 -2.474738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075924 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130650 4.811914 7 N 5.930672 4.755767 6.548542 2.772487 1.351442 8 N 7.156485 5.002135 6.401264 4.786120 2.189802 9 N 9.352683 12.862694 15.805467 9.564811 11.111298 10 C 3.861518 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672599 2.969964 6.386109 2.407773 1.449835 13 C 5.017660 2.372190 4.139045 2.420111 2.919235 14 C 3.916171 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229514 1.352117 3.591937 3.738426 3.484740 17 C 6.259414 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400982 5.660115 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661205 21 C 5.959281 3.843806 6.111071 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140508 5.872919 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641544 11.141220 5.201007 6.618997 25 C 7.072806 5.396004 6.623947 4.017264 2.090255 26 C 4.702403 8.717187 12.437702 6.551362 7.703758 27 C 4.977177 8.087665 11.095670 4.948824 6.754298 28 C 6.077504 9.996688 13.545185 7.479544 8.732938 29 C 6.294681 9.450801 12.318394 6.117829 7.904417 30 C 6.767070 10.331949 13.496378 7.297631 8.827490 31 C 8.191640 11.723459 14.757405 8.524307 10.067768 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270999 3.895893 7.443248 2.596929 2.072904 34 H 3.416340 2.313920 6.347231 3.356059 2.059650 35 H 4.384974 4.944198 6.934366 2.537869 5.198579 36 H 4.784383 3.888627 5.443980 3.110521 5.176052 37 H 3.821405 4.585683 7.064962 3.851811 5.940625 38 H 5.208258 4.606876 6.390209 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453891 42 H 5.866817 3.475228 6.139361 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186082 6.699464 44 H 8.005966 6.396879 7.120184 4.610759 3.131548 45 H 4.433125 8.677450 12.667098 7.032796 7.909980 46 H 4.909744 7.483950 10.182881 4.049902 6.147619 47 H 6.775523 10.845038 14.532571 8.508642 9.613491 48 H 7.118557 9.938777 12.446138 6.288759 8.243750 6 7 8 9 10 6 N 0.000000 7 N 5.089214 0.000000 8 N 6.961679 2.254286 0.000000 9 N 7.613554 10.717729 12.704452 0.000000 10 C 3.235819 2.974532 4.501509 10.399017 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588004 2.428959 3.609080 10.453614 1.547259 13 C 4.676162 3.424827 4.416698 11.841521 1.535095 14 C 3.026060 5.383569 7.029998 10.099505 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525227 4.317761 4.702993 12.939786 2.577683 17 C 5.504727 3.703607 4.731827 12.236990 2.548759 18 C 1.377612 5.989424 7.754260 6.865815 4.444628 19 C 6.855700 5.240297 5.255676 14.236503 3.867899 20 C 6.839808 4.733161 5.278847 13.590103 3.844845 21 C 6.058143 2.198941 1.324473 12.296476 3.606686 22 C 2.315172 6.471047 7.940656 7.774611 4.816448 23 C 7.399808 5.388302 5.502415 14.509301 4.332995 24 C 2.454826 6.710387 8.605251 5.395751 5.557497 25 C 6.398163 1.323693 1.353545 11.752687 4.127464 26 C 3.746104 7.844126 9.620912 4.833157 6.830055 27 C 2.830774 6.578255 8.656171 4.833733 5.641942 28 C 4.880664 8.714316 10.557638 3.511189 7.934396 29 C 4.216427 7.589442 9.682741 3.511438 6.933377 30 C 5.073956 8.604828 10.590767 2.591975 7.984584 31 C 6.468515 9.740770 11.732020 1.163403 9.303483 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968729 2.734495 4.159890 9.481107 2.160950 34 H 4.073032 3.303544 3.919835 11.137652 2.194401 35 H 2.799428 5.293302 7.178512 9.319618 2.833969 36 H 4.064473 5.510480 6.986908 11.066662 2.768336 37 H 3.257089 6.387254 7.988586 10.134664 3.502392 38 H 3.793037 1.917693 4.052202 9.744816 1.934180 39 H 5.279633 3.545859 4.959920 11.538298 2.710562 40 H 7.586498 6.078247 5.814405 15.074199 4.730544 41 H 7.581765 5.306429 5.862091 14.000431 4.714285 42 H 6.411699 3.228129 2.153186 12.902527 4.016871 43 H 3.359291 7.332827 8.684263 7.746476 5.836376 44 H 7.099465 2.103222 2.150451 11.912601 4.961053 45 H 4.111195 8.215019 9.827304 5.633539 7.107940 46 H 2.449447 5.890211 8.050003 5.652386 4.881740 47 H 5.847228 9.636974 11.397969 3.494361 8.904543 48 H 4.844671 7.767254 9.924201 3.495017 7.272325 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585999 6.197333 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583398 7.054600 5.333736 3.585148 25 C 5.644441 3.478974 4.239384 6.575095 6.147342 26 C 6.174339 6.689011 8.337950 6.625997 4.732208 27 C 5.223897 5.877154 7.086926 5.359110 4.123814 28 C 7.366371 7.826534 9.445905 7.698084 5.979929 29 C 6.586787 7.142376 8.357129 6.633840 5.509511 30 C 7.548997 8.030335 9.460025 7.706647 6.310261 31 C 8.923409 9.354746 10.760553 9.011847 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410460 2.733028 3.787251 3.751533 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103223 2.873558 3.943598 6.408218 5.626192 43 H 4.947976 5.465546 7.199428 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362579 6.835350 8.594938 6.947789 4.863973 46 H 4.570995 5.313836 6.256680 4.578311 3.716735 47 H 8.305868 8.711006 10.422565 8.681277 6.876334 48 H 7.049162 7.596689 8.616361 6.950465 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826228 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309084 6.827795 4.543888 4.997724 22 C 6.662684 7.301189 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809829 1.470284 9.276087 9.178010 25 C 4.912316 4.342185 7.250770 5.585276 5.076638 26 C 9.127113 9.158264 2.511239 10.494069 10.524948 27 C 8.141640 7.607436 2.482773 9.440363 8.975634 28 C 10.326691 10.156571 3.780616 11.685564 11.535631 29 C 9.463119 8.776808 3.762801 10.745042 10.134828 30 C 10.483374 9.991456 4.273867 11.805607 11.364477 31 C 11.830067 11.210594 5.702420 13.137773 12.573768 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550984 3.846257 4.098336 5.569160 4.994357 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636827 4.296965 5.490141 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803170 7.102696 4.405636 5.371483 43 H 7.581471 8.341009 2.220580 8.923394 9.593667 44 H 5.798616 4.892381 7.953318 6.368244 5.533441 45 H 9.240213 9.540846 2.745885 10.611510 10.883349 46 H 7.392114 6.661544 2.670898 8.643567 8.015146 47 H 11.250893 11.180226 4.655769 12.619490 12.558928 48 H 9.811367 8.868642 4.630109 11.037403 10.191844 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078045 8.854814 0.000000 24 C 7.823618 2.538609 9.812085 0.000000 25 C 2.091004 7.662918 5.632885 7.947027 0.000000 26 C 8.830105 3.025597 11.106157 1.403782 9.024627 27 C 8.033520 3.778125 9.784101 1.403217 7.808530 28 C 9.876292 4.409582 12.213757 2.425957 9.857703 29 C 9.168131 4.960033 11.019549 2.426841 8.752738 30 C 10.034834 5.219181 12.180246 2.803777 9.738250 31 C 11.263748 6.624105 13.452003 4.232348 10.818129 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824876 6.132031 4.664006 3.871289 34 H 2.646797 4.614964 5.108078 6.065503 4.137735 35 H 6.410640 4.871328 5.727624 4.901479 6.527759 36 H 6.153626 5.781522 4.316185 6.398552 6.582317 37 H 7.009714 4.634087 5.932931 5.355603 7.593207 38 H 3.677138 5.671151 5.124485 5.635211 3.138934 39 H 4.687766 7.285970 3.372922 7.434887 4.276762 40 H 5.058225 8.515228 2.162735 9.990023 6.336398 41 H 5.779349 9.439993 2.145526 9.850675 5.539500 42 H 1.081145 6.945175 5.175807 8.213253 3.150622 43 H 7.614991 1.080595 9.826209 2.948837 8.471460 44 H 3.136753 8.480566 6.223364 8.508578 1.081491 45 H 8.948342 2.727846 11.342783 2.165836 9.368901 46 H 7.467722 4.044523 8.888533 2.147345 7.142324 47 H 10.706162 5.068221 13.198772 3.408811 10.746348 48 H 9.523063 5.902197 11.179693 3.409988 8.887928 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708918 5.020555 6.821956 6.255207 7.063158 34 H 7.066289 6.558247 8.293730 7.864097 8.652187 35 H 6.255140 4.669645 7.192826 5.859477 7.028255 36 H 7.706664 6.350834 8.763918 7.593305 8.719448 37 H 6.541360 5.516151 7.632984 6.771023 7.737951 38 H 6.935049 5.329268 7.797766 6.404582 7.571069 39 H 8.812808 7.054073 9.703378 8.131114 9.404816 40 H 11.149475 10.261993 12.389704 11.594117 12.599186 41 H 11.223882 9.516786 12.161596 10.598419 11.881922 42 H 9.152465 8.580820 10.278440 9.771138 10.565840 43 H 2.917170 4.325205 4.254204 5.325419 5.300666 44 H 9.583601 8.222318 10.304559 9.046055 10.061656 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382959 3.251867 0.000000 34 H 10.015378 2.606353 1.778875 0.000000 35 H 8.269196 3.059450 4.266356 4.749416 0.000000 36 H 9.998157 2.496823 4.716714 4.527014 1.776029 37 H 9.045578 2.473855 4.854831 4.877628 1.774130 38 H 8.740961 4.034335 2.601022 3.460932 3.492713 39 H 10.555311 4.319345 4.530198 4.581150 3.546232 40 H 13.958034 4.494155 6.149628 4.650795 6.438176 41 H 13.028366 5.806305 6.602088 6.116052 5.556432 42 H 11.840573 4.914941 3.580307 2.546705 6.846372 43 H 6.634978 5.143113 4.667223 5.397813 5.926896 44 H 11.044991 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844874 5.867882 7.052052 6.736303 46 H 4.596554 5.573833 4.583371 6.086160 3.783300 47 H 2.676188 8.956405 7.685663 9.113529 8.221642 48 H 2.676179 8.048937 6.776221 8.410527 6.060096 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412101 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420178 7.187040 4.508445 5.357776 4.701719 43 H 6.815414 5.592392 6.667609 8.347276 9.354875 44 H 7.266355 8.338939 3.662965 4.661075 7.154620 45 H 8.031771 6.782149 7.433362 9.307411 11.178194 46 H 5.501049 4.869613 4.466175 6.052920 9.516945 47 H 9.758052 8.562456 8.810666 10.753767 13.285693 48 H 7.826486 7.162004 6.521004 8.117787 11.943919 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610401 0.000000 44 H 5.807101 4.167826 9.291378 0.000000 45 H 11.654821 9.148546 2.249665 10.009607 0.000000 46 H 8.508365 8.075527 4.798839 7.532903 4.298456 47 H 13.207280 11.061251 4.700576 11.198746 2.451503 48 H 10.550638 10.212700 6.348172 9.066474 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741273 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014505952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2347 1735. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000519 -0.000003204 -0.000002085 2 9 0.000000314 -0.000002316 -0.000000766 3 9 -0.000000138 0.000001422 -0.000000210 4 8 -0.000000180 0.000001444 0.000000590 5 7 0.000000031 -0.000001079 0.000002868 6 7 0.000000137 -0.000000227 -0.000001456 7 7 -0.000000153 0.000000394 0.000003791 8 7 -0.000000071 -0.000001087 0.000005251 9 7 -0.000000290 0.000002435 -0.000000025 10 6 0.000000004 0.000000123 0.000000061 11 6 0.000000096 -0.000000411 -0.000001689 12 6 0.000000095 -0.000001342 0.000001332 13 6 -0.000000044 0.000000397 0.000000042 14 6 -0.000000019 0.000001081 -0.000002869 15 6 0.000000128 -0.000001010 -0.000001581 16 6 0.000000091 -0.000000784 -0.000000411 17 6 -0.000000291 0.000001988 0.000000287 18 6 0.000000225 -0.000001256 -0.000001353 19 6 0.000000097 -0.000000478 -0.000000484 20 6 -0.000000272 0.000002351 0.000000280 21 6 0.000000063 -0.000001815 0.000003872 22 6 0.000000337 -0.000002767 -0.000001904 23 6 -0.000000165 0.000001097 -0.000000162 24 6 0.000000096 -0.000000454 -0.000001148 25 6 -0.000000256 0.000000199 0.000005163 26 6 0.000000236 -0.000001349 -0.000001274 27 6 -0.000000130 0.000001236 -0.000000789 28 6 0.000000105 -0.000000646 -0.000000926 29 6 -0.000000251 0.000001982 -0.000000489 30 6 -0.000000133 0.000001047 -0.000000550 31 6 -0.000000158 0.000001831 -0.000000288 32 1 0.000000239 -0.000001343 -0.000002128 33 1 0.000000135 -0.000001504 0.000001436 34 1 0.000000266 -0.000002504 0.000000880 35 1 -0.000000151 0.000002074 -0.000002449 36 1 -0.000000071 0.000001583 -0.000002902 37 1 0.000000066 0.000000726 -0.000004099 38 1 -0.000000268 0.000001554 0.000001807 39 1 -0.000000373 0.000002945 0.000000657 40 1 0.000000203 -0.000001452 -0.000000818 41 1 -0.000000452 0.000003569 0.000000531 42 1 0.000000239 -0.000003039 0.000003449 43 1 0.000000511 -0.000003810 -0.000002039 44 1 -0.000000370 0.000001180 0.000006084 45 1 0.000000391 -0.000002644 -0.000001626 46 1 -0.000000206 0.000001928 -0.000000646 47 1 0.000000206 -0.000001337 -0.000001089 48 1 -0.000000389 0.000003273 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000016 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 104 DE= 2.68D-11 DEPred=-6.20D-12 R=-4.33D+00 Trust test=-4.33D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00054 0.00200 0.00321 0.00347 0.00499 Eigenvalues --- 0.00538 0.00999 0.01138 0.01415 0.01501 Eigenvalues --- 0.01793 0.01841 0.01972 0.02042 0.02067 Eigenvalues --- 0.02129 0.02144 0.02154 0.02164 0.02176 Eigenvalues --- 0.02188 0.02193 0.02203 0.02227 0.02232 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02448 Eigenvalues --- 0.02505 0.02626 0.02873 0.03012 0.03871 Eigenvalues --- 0.04842 0.04921 0.05297 0.05579 0.05603 Eigenvalues --- 0.05687 0.05878 0.06151 0.06391 0.06764 Eigenvalues --- 0.07294 0.08029 0.08903 0.09343 0.12328 Eigenvalues --- 0.13491 0.14516 0.15251 0.15961 0.15989 Eigenvalues --- 0.16003 0.16005 0.16017 0.16020 0.16050 Eigenvalues --- 0.16073 0.16114 0.16492 0.16764 0.17436 Eigenvalues --- 0.18039 0.18691 0.19925 0.21090 0.22158 Eigenvalues --- 0.22612 0.22716 0.23080 0.23662 0.24126 Eigenvalues --- 0.24203 0.24303 0.24706 0.24962 0.25086 Eigenvalues --- 0.25119 0.25789 0.25850 0.26580 0.27289 Eigenvalues --- 0.27989 0.28628 0.29464 0.30323 0.31667 Eigenvalues --- 0.32473 0.33264 0.34037 0.34446 0.34512 Eigenvalues --- 0.34540 0.34639 0.34834 0.34891 0.35280 Eigenvalues --- 0.35415 0.35460 0.35482 0.35503 0.35542 Eigenvalues --- 0.35566 0.35642 0.35921 0.36151 0.36381 Eigenvalues --- 0.38390 0.41182 0.41423 0.42324 0.42819 Eigenvalues --- 0.43006 0.44338 0.44544 0.45427 0.46433 Eigenvalues --- 0.46463 0.46963 0.47131 0.47611 0.47982 Eigenvalues --- 0.48065 0.48788 0.50095 0.50894 0.52011 Eigenvalues --- 0.53213 0.54880 0.56309 0.57261 0.60968 Eigenvalues --- 0.64399 0.67755 1.27225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.61579462D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79937 0.20063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.084348D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714526 2.562701 2 9 0 -3.569186 -1.142751 1.731914 3 9 0 -7.010347 -1.112177 -1.438191 4 8 0 -0.873557 0.290256 -1.258489 5 7 0 -2.130703 2.040712 0.730733 6 7 0 1.550273 -1.017726 0.229864 7 7 0 -1.823363 2.743134 -0.382164 8 7 0 -3.484765 3.761563 0.751130 9 7 0 8.660947 0.929707 -1.670670 10 6 0 -1.561301 -0.209821 -0.138804 11 6 0 -0.886717 -1.562270 0.256178 12 6 0 -1.438138 0.801592 1.025621 13 6 0 -3.038210 -0.457607 -0.476236 14 6 0 -0.805315 -2.513709 -0.940727 15 6 0 0.478421 -1.383342 0.866211 16 6 0 -3.968980 -0.907485 0.461861 17 6 0 -3.519364 -0.242492 -1.770089 18 6 0 2.652166 -0.968565 1.055230 19 6 0 -5.304171 -1.134875 0.170784 20 6 0 -4.851005 -0.456614 -2.113588 21 6 0 -3.122132 2.659654 1.390286 22 6 0 2.404217 -1.316052 2.361015 23 6 0 -5.722419 -0.899782 -1.130720 24 6 0 3.948873 -0.565544 0.491439 25 6 0 -2.665683 3.762722 -0.326454 26 6 0 5.113816 -0.522523 1.273527 27 6 0 4.033848 -0.212257 -0.863915 28 6 0 6.325767 -0.139247 0.723639 29 6 0 5.240852 0.172648 -1.425699 30 6 0 6.396809 0.211593 -0.633207 31 6 0 7.644679 0.607370 -1.205045 32 1 0 -1.527034 -2.012005 1.020959 33 1 0 -0.380146 1.026612 1.182489 34 1 0 -1.859319 0.401287 1.947612 35 1 0 -0.152188 -2.100531 -1.710743 36 1 0 -1.796845 -2.677973 -1.370236 37 1 0 -0.403927 -3.479722 -0.623546 38 1 0 -1.072257 1.245518 -1.315187 39 1 0 -2.815624 0.095705 -2.522179 40 1 0 -5.989075 -1.482672 0.934844 41 1 0 -5.210880 -0.286130 -3.121962 42 1 0 -3.535523 2.282957 2.315532 43 1 0 3.087329 -1.361062 3.197088 44 1 0 -2.679986 4.529047 -1.089451 45 1 0 5.080915 -0.791582 2.323988 46 1 0 3.135401 -0.243921 -1.469660 47 1 0 7.219388 -0.110191 1.337831 48 1 0 5.294553 0.443895 -2.474736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611016 4.273457 6.297563 0.000000 5 N 5.075927 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336726 8.722130 3.130650 4.811912 7 N 5.930675 4.755768 6.548543 2.772488 1.351441 8 N 7.156488 5.002136 6.401265 4.786120 2.189802 9 N 9.352683 12.862691 15.805467 9.564808 11.111290 10 C 3.861520 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672602 2.969964 6.386109 2.407773 1.449835 13 C 5.017660 2.372190 4.139045 2.420111 2.919236 14 C 3.916170 4.081853 6.380767 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259415 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260469 9.980077 4.400983 5.660113 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136315 4.661206 21 C 5.959284 3.843807 6.111073 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140509 5.872919 23 C 7.497790 3.590282 1.341047 4.994395 5.001194 24 C 3.979127 7.641542 11.141220 5.201007 6.618993 25 C 7.072809 5.396004 6.623949 4.017265 2.090255 26 C 4.702404 8.717185 12.437702 6.551362 7.703755 27 C 4.977177 8.087662 11.095670 4.948822 6.754292 28 C 6.077504 9.996686 13.545185 7.479543 8.732935 29 C 6.294681 9.450797 12.318393 6.117826 7.904410 30 C 6.767070 10.331946 13.496377 7.297629 8.827484 31 C 8.191641 11.723456 14.757405 8.524305 10.067761 32 H 2.767164 2.330546 6.076498 3.305045 4.107696 33 H 3.271003 3.895893 7.443248 2.596930 2.072904 34 H 3.416342 2.313919 6.347230 3.356060 2.059650 35 H 4.384973 4.944199 6.934369 2.537868 5.198579 36 H 4.784382 3.888629 5.443982 3.110520 5.176052 37 H 3.821402 4.585684 7.064963 3.851811 5.940625 38 H 5.208261 4.606876 6.390209 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609897 5.841447 5.229047 41 H 8.360965 5.195101 2.599138 4.755746 5.453892 42 H 5.866819 3.475229 6.139362 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186084 6.699465 44 H 8.005969 6.396880 7.120186 4.610759 3.131548 45 H 4.433126 8.677449 12.667098 7.032798 7.909980 46 H 4.909744 7.483947 10.182881 4.049900 6.147612 47 H 6.775523 10.845036 14.532571 8.508643 9.613488 48 H 7.118556 9.938773 12.446138 6.288756 8.243742 6 7 8 9 10 6 N 0.000000 7 N 5.089212 0.000000 8 N 6.961677 2.254286 0.000000 9 N 7.613554 10.717720 12.704442 0.000000 10 C 3.235819 2.974533 4.501509 10.399014 0.000000 11 C 2.497226 4.452111 5.944580 10.053883 1.562112 12 C 3.588001 2.428959 3.609080 10.453608 1.547259 13 C 4.676162 3.424828 4.416699 11.841519 1.535095 14 C 3.026060 5.383569 7.029999 10.099507 2.553918 15 C 1.299030 4.887173 6.495394 8.873538 2.558842 16 C 5.525227 4.317762 4.702994 12.939784 2.577683 17 C 5.504728 3.703609 4.731828 12.236989 2.548759 18 C 1.377612 5.989422 7.754258 6.865815 4.444628 19 C 6.855700 5.240299 5.255678 14.236501 3.867899 20 C 6.839808 4.733163 5.278849 13.590103 3.844845 21 C 6.058141 2.198942 1.324473 12.296467 3.606687 22 C 2.315172 6.471048 7.940656 7.774611 4.816448 23 C 7.399808 5.388303 5.502417 14.509300 4.332995 24 C 2.454826 6.710384 8.605247 5.395751 5.557496 25 C 6.398161 1.323693 1.353545 11.752678 4.127464 26 C 3.746104 7.844124 9.620909 4.833157 6.830054 27 C 2.830773 6.578249 8.656164 4.833733 5.641940 28 C 4.880664 8.714313 10.557633 3.511189 7.934395 29 C 4.216427 7.589434 9.682732 3.511438 6.933374 30 C 5.073956 8.604822 10.590759 2.591975 7.984582 31 C 6.468515 9.740763 11.732012 1.163403 9.303480 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968726 2.734495 4.159890 9.481101 2.160950 34 H 4.073030 3.303544 3.919835 11.137647 2.194401 35 H 2.799428 5.293302 7.178513 9.319619 2.833969 36 H 4.064473 5.510481 6.986909 11.066663 2.768336 37 H 3.257090 6.387254 7.988587 10.134667 3.502392 38 H 3.793037 1.917693 4.052202 9.744812 1.934180 39 H 5.279634 3.545861 4.959921 11.538298 2.710563 40 H 7.586497 6.078248 5.814406 15.074197 4.730544 41 H 7.581766 5.306431 5.862093 14.000432 4.714285 42 H 6.411696 3.228129 2.153186 12.902518 4.016871 43 H 3.359291 7.332828 8.684263 7.746477 5.836376 44 H 7.099464 2.103222 2.150451 11.912591 4.961053 45 H 4.111195 8.215019 9.827303 5.633539 7.107941 46 H 2.449447 5.890203 8.049995 5.652386 4.881737 47 H 5.847228 9.636971 11.397965 3.494361 8.904542 48 H 4.844670 7.767245 9.924190 3.495017 7.272321 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457009 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585999 6.197333 4.757833 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583395 7.054600 5.333737 3.585147 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.689009 8.337950 6.625998 4.732208 27 C 5.223897 5.877149 7.086924 5.359111 4.123813 28 C 7.366371 7.826531 9.445904 7.698084 5.979929 29 C 6.586786 7.142371 8.357127 6.633841 5.509510 30 C 7.548996 8.030331 9.460024 7.706648 6.310260 31 C 8.923409 9.354741 10.760551 9.011847 7.720640 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608224 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408219 5.626191 43 H 4.947976 5.465546 7.199428 5.796790 3.498554 44 H 6.490815 4.462021 5.036971 7.289508 6.982585 45 H 6.362580 6.835350 8.594939 6.947789 4.863974 46 H 4.570995 5.313830 6.256679 4.578313 3.716735 47 H 8.305868 8.711004 10.422564 8.681277 6.876334 48 H 7.049162 7.596682 8.616359 6.950467 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309085 6.827793 4.543890 4.997726 22 C 6.662683 7.301189 1.373790 8.015559 8.567319 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925288 7.809830 1.470284 9.276086 9.178011 25 C 4.912317 4.342187 7.250769 5.585277 5.076640 26 C 9.127112 9.158265 2.511240 10.494068 10.524948 27 C 8.141639 7.607436 2.482773 9.440361 8.975634 28 C 10.326690 10.156571 3.780616 11.685563 11.535632 29 C 9.463117 8.776807 3.762801 10.745040 10.134828 30 C 10.483372 9.991456 4.273867 11.805605 11.364478 31 C 11.830065 11.210594 5.702420 13.137772 12.573768 32 H 2.737819 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632058 5.471891 5.749144 34 H 2.893270 4.122075 4.798577 4.169403 5.116593 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348041 3.009738 5.347772 4.130040 3.849013 37 H 4.528147 4.636828 4.296965 5.490142 5.579956 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102694 4.405637 5.371484 43 H 7.581470 8.341009 2.220580 8.923393 9.593667 44 H 5.798617 4.892382 7.953317 6.368245 5.533443 45 H 9.240213 9.540847 2.745886 10.611510 10.883350 46 H 7.392112 6.661543 2.670898 8.643566 8.015146 47 H 11.250892 11.180227 4.655769 12.619489 12.558928 48 H 9.811364 8.868641 4.630109 11.037402 10.191844 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078046 8.854813 0.000000 24 C 7.823614 2.538609 9.812085 0.000000 25 C 2.091004 7.662918 5.632887 7.947024 0.000000 26 C 8.830102 3.025598 11.106157 1.403782 9.024625 27 C 8.033514 3.778125 9.784101 1.403217 7.808523 28 C 9.876287 4.409582 12.213756 2.425957 9.857698 29 C 9.168123 4.960033 11.019548 2.426841 8.752729 30 C 10.034827 5.219181 12.180245 2.803777 9.738243 31 C 11.263740 6.624105 13.452002 4.232348 10.818121 32 H 4.950267 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824876 6.132032 4.664002 3.871290 34 H 2.646797 4.614964 5.108077 6.065500 4.137735 35 H 6.410640 4.871327 5.727626 4.901479 6.527760 36 H 6.153627 5.781521 4.316186 6.398552 6.582318 37 H 7.009715 4.634086 5.932932 5.355604 7.593207 38 H 3.677138 5.671153 5.124485 5.635210 3.138934 39 H 4.687767 7.285971 3.372922 7.434889 4.276763 40 H 5.058226 8.515226 2.162735 9.990022 6.336400 41 H 5.779350 9.439994 2.145526 9.850676 5.539502 42 H 1.081145 6.945174 5.175808 8.213249 3.150622 43 H 7.614991 1.080595 9.826208 2.948837 8.471461 44 H 3.136752 8.480567 6.223366 8.508575 1.081491 45 H 8.948341 2.727847 11.342784 2.165836 9.368901 46 H 7.467714 4.044523 8.888533 2.147345 7.142316 47 H 10.706158 5.068222 13.198772 3.408811 10.746345 48 H 9.523054 5.902198 11.179692 3.409988 8.887917 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078496 7.520846 8.394519 33 H 5.708916 5.020549 6.821953 6.255200 7.063153 34 H 7.066287 6.558242 8.293727 7.864092 8.652182 35 H 6.255140 4.669646 7.192827 5.859478 7.028255 36 H 7.706665 6.350834 8.763918 7.593306 8.719448 37 H 6.541361 5.516154 7.632985 6.771026 7.737953 38 H 6.935049 5.329265 7.797765 6.404578 7.571067 39 H 8.812809 7.054074 9.703379 8.131113 9.404817 40 H 11.149474 10.261992 12.389702 11.594116 12.599184 41 H 11.223883 9.516787 12.161597 10.598420 11.881923 42 H 9.152462 8.580814 10.278435 9.771130 10.565833 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583599 8.222311 10.304555 9.046047 10.061649 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382953 3.251867 0.000000 34 H 10.015373 2.606353 1.778875 0.000000 35 H 8.269196 3.059450 4.266355 4.749416 0.000000 36 H 9.998157 2.496823 4.716714 4.527014 1.776029 37 H 9.045581 2.473855 4.854831 4.877628 1.774130 38 H 8.740958 4.034335 2.601023 3.460932 3.492713 39 H 10.555312 4.319344 4.530199 4.581150 3.546234 40 H 13.958032 4.494154 6.149627 4.650794 6.438177 41 H 13.028366 5.806304 6.602089 6.116051 5.556434 42 H 11.840565 4.914941 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667224 5.397813 5.926895 44 H 11.044982 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844874 5.867882 7.052052 6.736302 46 H 4.596554 5.573832 4.583364 6.086154 3.783301 47 H 2.676188 8.956406 7.685660 9.113526 8.221642 48 H 2.676179 8.048936 6.776213 8.410521 6.060097 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822129 0.000000 39 H 3.171462 4.712193 2.412101 0.000000 40 H 4.931220 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420180 7.187040 4.508445 5.357777 4.701720 43 H 6.815413 5.592391 6.667611 8.347277 9.354872 44 H 7.266355 8.338939 3.662964 4.661076 7.154621 45 H 8.031771 6.782149 7.433364 9.307413 11.178193 46 H 5.501049 4.869616 4.466171 6.052920 9.516943 47 H 9.758052 8.562457 8.810666 10.753769 13.285691 48 H 7.826487 7.162007 6.520999 8.117787 11.943917 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610400 0.000000 44 H 5.807103 4.167826 9.291379 0.000000 45 H 11.654823 9.148545 2.249666 10.009607 0.000000 46 H 8.508366 8.075520 4.798839 7.532895 4.298456 47 H 13.207281 11.061246 4.700577 11.198743 2.451503 48 H 10.550638 10.212691 6.348172 9.066463 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014615415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 19. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3193 639. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003029 -0.000002093 2 9 0.000000292 -0.000002325 -0.000000788 3 9 -0.000000155 0.000001415 -0.000000214 4 8 -0.000000212 0.000001490 0.000000608 5 7 0.000000060 -0.000001062 0.000002977 6 7 0.000000148 -0.000000160 -0.000001454 7 7 -0.000000242 0.000000362 0.000003705 8 7 -0.000000057 -0.000001139 0.000005185 9 7 -0.000000333 0.000002406 -0.000000003 10 6 -0.000000024 0.000000084 0.000000081 11 6 0.000000109 -0.000000396 -0.000001714 12 6 0.000000103 -0.000001343 0.000001318 13 6 -0.000000021 0.000000431 0.000000003 14 6 -0.000000022 0.000001103 -0.000002857 15 6 0.000000116 -0.000001206 -0.000001593 16 6 0.000000094 -0.000000788 -0.000000352 17 6 -0.000000262 0.000001992 0.000000322 18 6 0.000000243 -0.000001189 -0.000001351 19 6 0.000000089 -0.000000487 -0.000000496 20 6 -0.000000300 0.000002349 0.000000278 21 6 0.000000049 -0.000001872 0.000003864 22 6 0.000000407 -0.000002861 -0.000001924 23 6 -0.000000127 0.000001102 -0.000000162 24 6 0.000000096 -0.000000429 -0.000001172 25 6 -0.000000206 0.000000322 0.000005180 26 6 0.000000096 -0.000001365 -0.000001294 27 6 -0.000000136 0.000001193 -0.000000646 28 6 0.000000107 -0.000000648 -0.000000818 29 6 -0.000000382 0.000001955 -0.000000561 30 6 -0.000000216 0.000001009 -0.000000516 31 6 0.000000109 0.000001918 -0.000000409 32 1 0.000000241 -0.000001350 -0.000002127 33 1 0.000000144 -0.000001495 0.000001435 34 1 0.000000271 -0.000002519 0.000000887 35 1 -0.000000156 0.000002075 -0.000002445 36 1 -0.000000089 0.000001579 -0.000002914 37 1 0.000000070 0.000000723 -0.000004095 38 1 -0.000000253 0.000001536 0.000001822 39 1 -0.000000372 0.000002951 0.000000645 40 1 0.000000201 -0.000001456 -0.000000829 41 1 -0.000000444 0.000003572 0.000000541 42 1 0.000000238 -0.000003055 0.000003447 43 1 0.000000519 -0.000003817 -0.000002038 44 1 -0.000000369 0.000001181 0.000006084 45 1 0.000000379 -0.000002633 -0.000001629 46 1 -0.000000193 0.000001929 -0.000000655 47 1 0.000000241 -0.000001318 -0.000001096 48 1 -0.000000357 0.000003264 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000033 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 105 Trust test= 0.00D+00 RLast= 8.49D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00047 0.00261 0.00307 0.00359 0.00480 Eigenvalues --- 0.00525 0.01006 0.01139 0.01420 0.01501 Eigenvalues --- 0.01793 0.01849 0.01976 0.02042 0.02067 Eigenvalues --- 0.02128 0.02144 0.02154 0.02166 0.02176 Eigenvalues --- 0.02188 0.02194 0.02203 0.02228 0.02234 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02448 Eigenvalues --- 0.02505 0.02637 0.02894 0.03023 0.03886 Eigenvalues --- 0.04841 0.04917 0.05323 0.05589 0.05621 Eigenvalues --- 0.05688 0.05875 0.06154 0.06414 0.06769 Eigenvalues --- 0.07303 0.08051 0.08889 0.09340 0.12324 Eigenvalues --- 0.13440 0.14456 0.15259 0.15960 0.15989 Eigenvalues --- 0.16004 0.16004 0.16017 0.16022 0.16060 Eigenvalues --- 0.16071 0.16122 0.16493 0.16803 0.17448 Eigenvalues --- 0.18029 0.18730 0.20083 0.20995 0.22159 Eigenvalues --- 0.22609 0.22713 0.23123 0.23663 0.24083 Eigenvalues --- 0.24203 0.24305 0.24707 0.24963 0.25094 Eigenvalues --- 0.25117 0.25790 0.25869 0.26610 0.27304 Eigenvalues --- 0.28024 0.28650 0.29464 0.30357 0.31664 Eigenvalues --- 0.32525 0.33565 0.33940 0.34444 0.34507 Eigenvalues --- 0.34538 0.34656 0.34891 0.34916 0.35286 Eigenvalues --- 0.35416 0.35455 0.35469 0.35504 0.35547 Eigenvalues --- 0.35560 0.35633 0.35939 0.36162 0.36377 Eigenvalues --- 0.38439 0.41320 0.41508 0.42332 0.42831 Eigenvalues --- 0.43039 0.44413 0.44669 0.45249 0.46221 Eigenvalues --- 0.46462 0.47032 0.47111 0.47611 0.47970 Eigenvalues --- 0.48056 0.48753 0.50121 0.51052 0.52043 Eigenvalues --- 0.53180 0.55022 0.56359 0.57261 0.61154 Eigenvalues --- 0.64355 0.67516 1.27326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.45675900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30252 0.69748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 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0.00000 0.00000 -3.07496 D43 1.12360 0.00000 0.00000 -0.00000 0.00000 1.12360 D44 -0.97643 0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 -0.00000 0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 -0.00000 0.00000 -3.05307 D47 1.13008 0.00000 0.00000 -0.00000 0.00000 1.13008 D48 -3.09928 -0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04732 -0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 -0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 -0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 -0.00000 -0.00000 0.00000 -0.00000 -0.98915 D53 2.15745 -0.00000 -0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 -0.00000 0.00000 0.00000 1.12784 D55 -0.97540 0.00000 -0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 0.00000 -0.00000 0.00000 0.00000 -3.06328 D57 -1.07246 0.00000 -0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 -0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 -0.00000 0.00000 0.00000 1.01961 D60 -3.11781 -0.00000 -0.00000 0.00000 0.00000 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0.00314 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D87 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D89 -3.11813 -0.00000 -0.00000 -0.00000 -0.00000 -3.11813 D90 0.02381 -0.00000 -0.00000 -0.00000 -0.00000 0.02381 D91 0.02255 -0.00000 -0.00000 0.00000 -0.00000 0.02255 D92 -3.11870 -0.00000 -0.00000 -0.00000 -0.00000 -3.11870 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.14133 D115 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.094446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714522 2.562702 2 9 0 -3.569187 -1.142752 1.731913 3 9 0 -7.010346 -1.112179 -1.438194 4 8 0 -0.873558 0.290258 -1.258487 5 7 0 -2.130705 2.040712 0.730735 6 7 0 1.550274 -1.017726 0.229864 7 7 0 -1.823366 2.743135 -0.382162 8 7 0 -3.484769 3.761562 0.751132 9 7 0 8.660949 0.929700 -1.670672 10 6 0 -1.561301 -0.209820 -0.138803 11 6 0 -0.886716 -1.562269 0.256178 12 6 0 -1.438140 0.801593 1.025622 13 6 0 -3.038210 -0.457606 -0.476236 14 6 0 -0.805314 -2.513707 -0.940727 15 6 0 0.478422 -1.383340 0.866211 16 6 0 -3.968980 -0.907486 0.461860 17 6 0 -3.519364 -0.242491 -1.770089 18 6 0 2.652167 -0.968563 1.055230 19 6 0 -5.304171 -1.134876 0.170782 20 6 0 -4.851004 -0.456614 -2.113589 21 6 0 -3.122134 2.659653 1.390287 22 6 0 2.404217 -1.316048 2.361015 23 6 0 -5.722419 -0.899783 -1.130722 24 6 0 3.948874 -0.565544 0.491439 25 6 0 -2.665686 3.762722 -0.326452 26 6 0 5.113816 -0.522521 1.273527 27 6 0 4.033849 -0.212259 -0.863916 28 6 0 6.325767 -0.139247 0.723639 29 6 0 5.240854 0.172644 -1.425701 30 6 0 6.396811 0.211591 -0.633208 31 6 0 7.644681 0.607365 -1.205046 32 1 0 -1.527033 -2.012005 1.020959 33 1 0 -0.380148 1.026613 1.182490 34 1 0 -1.859320 0.401286 1.947613 35 1 0 -0.152188 -2.100529 -1.710743 36 1 0 -1.796844 -2.677972 -1.370236 37 1 0 -0.403926 -3.479721 -0.623547 38 1 0 -1.072258 1.245520 -1.315185 39 1 0 -2.815624 0.095706 -2.522178 40 1 0 -5.989075 -1.482674 0.934842 41 1 0 -5.210879 -0.286129 -3.121963 42 1 0 -3.535526 2.282955 2.315534 43 1 0 3.087329 -1.361059 3.197088 44 1 0 -2.679990 4.529047 -1.089448 45 1 0 5.080914 -0.791579 2.323988 46 1 0 3.135402 -0.243924 -1.469662 47 1 0 7.219388 -0.110190 1.337831 48 1 0 5.294555 0.443889 -2.474738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611015 4.273457 6.297563 0.000000 5 N 5.075925 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336727 8.722130 3.130650 4.811914 7 N 5.930673 4.755767 6.548542 2.772487 1.351441 8 N 7.156486 5.002136 6.401265 4.786120 2.189802 9 N 9.352683 12.862693 15.805467 9.564810 11.111296 10 C 3.861519 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672600 2.969964 6.386109 2.407773 1.449835 13 C 5.017660 2.372190 4.139045 2.420111 2.919236 14 C 3.916171 4.081853 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839990 3.023760 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260470 9.980077 4.400983 5.660114 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661206 21 C 5.959282 3.843807 6.111073 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140508 5.872919 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641543 11.141220 5.201008 6.618996 25 C 7.072807 5.396004 6.623948 4.017265 2.090255 26 C 4.702404 8.717186 12.437702 6.551362 7.703757 27 C 4.977177 8.087664 11.095670 4.948823 6.754296 28 C 6.077504 9.996687 13.545185 7.479544 8.732937 29 C 6.294681 9.450799 12.318394 6.117828 7.904415 30 C 6.767070 10.331948 13.496378 7.297631 8.827488 31 C 8.191641 11.723458 14.757405 8.524307 10.067766 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.271000 3.895893 7.443248 2.596930 2.072904 34 H 3.416340 2.313920 6.347230 3.356059 2.059650 35 H 4.384973 4.944199 6.934368 2.537868 5.198579 36 H 4.784383 3.888628 5.443981 3.110520 5.176052 37 H 3.821404 4.585683 7.064962 3.851811 5.940625 38 H 5.208260 4.606876 6.390209 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453892 42 H 5.866817 3.475229 6.139363 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186083 6.699464 44 H 8.005967 6.396879 7.120185 4.610760 3.131548 45 H 4.433126 8.677449 12.667098 7.032797 7.909980 46 H 4.909744 7.483949 10.182881 4.049902 6.147617 47 H 6.775523 10.845037 14.532571 8.508643 9.613490 48 H 7.118557 9.938776 12.446138 6.288758 8.243748 6 7 8 9 10 6 N 0.000000 7 N 5.089213 0.000000 8 N 6.961678 2.254286 0.000000 9 N 7.613554 10.717727 12.704449 0.000000 10 C 3.235819 2.974532 4.501509 10.399016 0.000000 11 C 2.497226 4.452111 5.944580 10.053883 1.562112 12 C 3.588003 2.428959 3.609080 10.453612 1.547259 13 C 4.676162 3.424827 4.416699 11.841521 1.535095 14 C 3.026060 5.383569 7.029998 10.099505 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525227 4.317762 4.702994 12.939786 2.577683 17 C 5.504728 3.703608 4.731828 12.236990 2.548759 18 C 1.377612 5.989423 7.754259 6.865815 4.444628 19 C 6.855700 5.240298 5.255677 14.236502 3.867899 20 C 6.839808 4.733162 5.278848 13.590104 3.844845 21 C 6.058143 2.198942 1.324473 12.296473 3.606687 22 C 2.315172 6.471047 7.940656 7.774611 4.816448 23 C 7.399808 5.388302 5.502417 14.509301 4.332995 24 C 2.454826 6.710386 8.605250 5.395751 5.557497 25 C 6.398162 1.323693 1.353545 11.752685 4.127464 26 C 3.746104 7.844126 9.620911 4.833157 6.830055 27 C 2.830773 6.578253 8.656169 4.833733 5.641942 28 C 4.880664 8.714316 10.557636 3.511189 7.934396 29 C 4.216427 7.589440 9.682738 3.511438 6.933376 30 C 5.073956 8.604827 10.590765 2.591976 7.984583 31 C 6.468515 9.740769 11.732018 1.163403 9.303482 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968728 2.734495 4.159890 9.481105 2.160950 34 H 4.073032 3.303544 3.919835 11.137651 2.194401 35 H 2.799428 5.293303 7.178513 9.319618 2.833969 36 H 4.064473 5.510480 6.986909 11.066662 2.768336 37 H 3.257089 6.387254 7.988587 10.134664 3.502392 38 H 3.793037 1.917693 4.052202 9.744816 1.934180 39 H 5.279633 3.545860 4.959921 11.538298 2.710562 40 H 7.586498 6.078247 5.814406 15.074198 4.730544 41 H 7.581765 5.306430 5.862093 14.000432 4.714285 42 H 6.411698 3.228129 2.153186 12.902524 4.016871 43 H 3.359291 7.332827 8.684262 7.746477 5.836376 44 H 7.099465 2.103222 2.150451 11.912599 4.961053 45 H 4.111195 8.215019 9.827304 5.633539 7.107940 46 H 2.449447 5.890209 8.050001 5.652386 4.881739 47 H 5.847228 9.636973 11.397967 3.494361 8.904543 48 H 4.844670 7.767252 9.924198 3.495017 7.272324 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585999 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583397 7.054600 5.333736 3.585147 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689010 8.337950 6.625997 4.732208 27 C 5.223897 5.877152 7.086925 5.359110 4.123813 28 C 7.366371 7.826533 9.445905 7.698084 5.979929 29 C 6.586786 7.142375 8.357129 6.633839 5.509511 30 C 7.548996 8.030334 9.460025 7.706647 6.310261 31 C 8.923409 9.354744 10.760553 9.011846 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190904 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626192 43 H 4.947976 5.465546 7.199428 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362579 6.835350 8.594939 6.947789 4.863973 46 H 4.570995 5.313834 6.256680 4.578311 3.716735 47 H 8.305868 8.711005 10.422565 8.681277 6.876334 48 H 7.049162 7.596687 8.616361 6.950465 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309085 6.827794 4.543889 4.997726 22 C 6.662684 7.301189 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809830 1.470284 9.276087 9.178011 25 C 4.912316 4.342187 7.250770 5.585276 5.076639 26 C 9.127112 9.158264 2.511240 10.494068 10.524948 27 C 8.141640 7.607436 2.482773 9.440362 8.975634 28 C 10.326691 10.156571 3.780616 11.685563 11.535632 29 C 9.463118 8.776808 3.762801 10.745041 10.134829 30 C 10.483373 9.991456 4.273867 11.805606 11.364478 31 C 11.830067 11.210595 5.702421 13.137773 12.573768 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632059 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550985 3.846258 4.098336 5.569161 4.994358 36 H 3.348040 3.009738 5.347772 4.130039 3.849012 37 H 4.528147 4.636827 4.296965 5.490142 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102695 4.405637 5.371485 43 H 7.581470 8.341009 2.220580 8.923394 9.593666 44 H 5.798616 4.892382 7.953318 6.368245 5.533443 45 H 9.240213 9.540847 2.745886 10.611510 10.883349 46 H 7.392113 6.661544 2.670898 8.643567 8.015146 47 H 11.250893 11.180227 4.655769 12.619490 12.558928 48 H 9.811366 8.868642 4.630109 11.037403 10.191845 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078046 8.854813 0.000000 24 C 7.823616 2.538609 9.812085 0.000000 25 C 2.091004 7.662918 5.632886 7.947026 0.000000 26 C 8.830104 3.025597 11.106157 1.403782 9.024627 27 C 8.033518 3.778125 9.784101 1.403217 7.808529 28 C 9.876290 4.409582 12.213757 2.425957 9.857702 29 C 9.168128 4.960033 11.019549 2.426841 8.752736 30 C 10.034832 5.219181 12.180246 2.803777 9.738248 31 C 11.263745 6.624106 13.452003 4.232348 10.818127 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824875 6.132032 4.664005 3.871290 34 H 2.646797 4.614964 5.108078 6.065502 4.137735 35 H 6.410640 4.871327 5.727625 4.901478 6.527760 36 H 6.153627 5.781521 4.316186 6.398551 6.582317 37 H 7.009715 4.634086 5.932931 5.355603 7.593207 38 H 3.677138 5.671152 5.124485 5.635211 3.138935 39 H 4.687767 7.285971 3.372922 7.434888 4.276763 40 H 5.058226 8.515227 2.162735 9.990023 6.336399 41 H 5.779350 9.439993 2.145526 9.850676 5.539502 42 H 1.081145 6.945174 5.175809 8.213251 3.150622 43 H 7.614991 1.080595 9.826208 2.948837 8.471460 44 H 3.136752 8.480566 6.223365 8.508578 1.081491 45 H 8.948341 2.727847 11.342783 2.165836 9.368901 46 H 7.467719 4.044523 8.888533 2.147345 7.142322 47 H 10.706161 5.068222 13.198772 3.408811 10.746347 48 H 9.523061 5.902198 11.179693 3.409988 8.887925 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520846 8.394519 33 H 5.708918 5.020553 6.821955 6.255204 7.063157 34 H 7.066289 6.558245 8.293729 7.864095 8.652185 35 H 6.255140 4.669645 7.192826 5.859476 7.028254 36 H 7.706664 6.350833 8.763918 7.593305 8.719447 37 H 6.541360 5.516152 7.632984 6.771023 7.737951 38 H 6.935049 5.329268 7.797766 6.404581 7.571069 39 H 8.812809 7.054074 9.703379 8.131114 9.404817 40 H 11.149475 10.261993 12.389703 11.594117 12.599185 41 H 11.223882 9.516787 12.161597 10.598420 11.881923 42 H 9.152463 8.580818 10.278438 9.771135 10.565838 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583601 8.222317 10.304558 9.046053 10.061655 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382958 3.251867 0.000000 34 H 10.015377 2.606353 1.778875 0.000000 35 H 8.269195 3.059450 4.266355 4.749416 0.000000 36 H 9.998156 2.496823 4.716714 4.527014 1.776029 37 H 9.045579 2.473855 4.854831 4.877628 1.774130 38 H 8.740961 4.034335 2.601023 3.460932 3.492713 39 H 10.555312 4.319344 4.530199 4.581150 3.546233 40 H 13.958033 4.494154 6.149627 4.650794 6.438177 41 H 13.028367 5.806304 6.602089 6.116052 5.556433 42 H 11.840571 4.914941 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667223 5.397813 5.926895 44 H 11.044989 6.969110 4.766343 5.189957 7.122295 45 H 4.580833 6.844874 5.867882 7.052052 6.736302 46 H 4.596554 5.573832 4.583368 6.086158 3.783299 47 H 2.676188 8.956405 7.685662 9.113528 8.221641 48 H 2.676179 8.048936 6.776218 8.410525 6.060096 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412101 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420180 7.187040 4.508445 5.357777 4.701720 43 H 6.815413 5.592391 6.667610 8.347276 9.354873 44 H 7.266355 8.338939 3.662965 4.661076 7.154620 45 H 8.031771 6.782149 7.433363 9.307412 11.178193 46 H 5.501048 4.869614 4.466174 6.052921 9.516944 47 H 9.758052 8.562456 8.810667 10.753768 13.285692 48 H 7.826486 7.162004 6.521003 8.117788 11.943918 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610399 0.000000 44 H 5.807103 4.167826 9.291378 0.000000 45 H 11.654822 9.148545 2.249665 10.009608 0.000000 46 H 8.508366 8.075525 4.798839 7.532901 4.298456 47 H 13.207281 11.061249 4.700577 11.198746 2.451503 48 H 10.550638 10.212697 6.348172 9.066471 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741273 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014120202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2434 721. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 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 0.000000480 -0.000003120 -0.000002120 2 9 0.000000304 -0.000002319 -0.000000773 3 9 -0.000000165 0.000001418 -0.000000214 4 8 -0.000000206 0.000001481 0.000000603 5 7 0.000000022 -0.000001025 0.000002947 6 7 0.000000070 -0.000000215 -0.000001409 7 7 -0.000000201 0.000000357 0.000003753 8 7 -0.000000062 -0.000001110 0.000005249 9 7 -0.000000260 0.000002448 -0.000000035 10 6 -0.000000015 0.000000074 0.000000093 11 6 0.000000112 -0.000000382 -0.000001683 12 6 0.000000110 -0.000001348 0.000001317 13 6 -0.000000046 0.000000419 0.000000001 14 6 -0.000000020 0.000001097 -0.000002854 15 6 0.000000159 -0.000001105 -0.000001623 16 6 0.000000113 -0.000000780 -0.000000398 17 6 -0.000000252 0.000001987 0.000000336 18 6 0.000000222 -0.000001200 -0.000001417 19 6 0.000000076 -0.000000481 -0.000000496 20 6 -0.000000290 0.000002349 0.000000270 21 6 0.000000073 -0.000001887 0.000003855 22 6 0.000000387 -0.000002833 -0.000001865 23 6 -0.000000129 0.000001097 -0.000000143 24 6 0.000000097 -0.000000442 -0.000001174 25 6 -0.000000217 0.000000259 0.000005134 26 6 0.000000231 -0.000001350 -0.000001287 27 6 -0.000000098 0.000001233 -0.000000754 28 6 0.000000133 -0.000000593 -0.000001075 29 6 -0.000000143 0.000001979 -0.000000413 30 6 -0.000000066 0.000001063 -0.000000581 31 6 -0.000000369 0.000001759 -0.000000195 32 1 0.000000245 -0.000001350 -0.000002134 33 1 0.000000125 -0.000001497 0.000001434 34 1 0.000000270 -0.000002506 0.000000881 35 1 -0.000000157 0.000002070 -0.000002444 36 1 -0.000000080 0.000001578 -0.000002912 37 1 0.000000068 0.000000724 -0.000004102 38 1 -0.000000252 0.000001544 0.000001805 39 1 -0.000000377 0.000002945 0.000000649 40 1 0.000000205 -0.000001453 -0.000000823 41 1 -0.000000449 0.000003571 0.000000534 42 1 0.000000237 -0.000003040 0.000003445 43 1 0.000000540 -0.000003814 -0.000002012 44 1 -0.000000372 0.000001192 0.000006078 45 1 0.000000374 -0.000002645 -0.000001601 46 1 -0.000000214 0.000001924 -0.000000650 47 1 0.000000184 -0.000001332 -0.000001090 48 1 -0.000000396 0.000003257 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000014 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 106 DE= -3.18D-12 DEPred=-1.09D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 5.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00052 0.00217 0.00314 0.00341 0.00498 Eigenvalues --- 0.00531 0.01003 0.01154 0.01427 0.01501 Eigenvalues --- 0.01793 0.01845 0.01975 0.02043 0.02067 Eigenvalues --- 0.02129 0.02144 0.02153 0.02164 0.02176 Eigenvalues --- 0.02188 0.02195 0.02203 0.02228 0.02233 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02448 Eigenvalues --- 0.02505 0.02633 0.02893 0.03032 0.03880 Eigenvalues --- 0.04850 0.04916 0.05325 0.05587 0.05618 Eigenvalues --- 0.05686 0.05891 0.06158 0.06420 0.06792 Eigenvalues --- 0.07306 0.08051 0.08919 0.09351 0.12342 Eigenvalues --- 0.13454 0.14514 0.15268 0.15962 0.15989 Eigenvalues --- 0.16003 0.16004 0.16016 0.16021 0.16053 Eigenvalues --- 0.16075 0.16123 0.16504 0.16798 0.17448 Eigenvalues --- 0.18042 0.18763 0.20063 0.21019 0.22173 Eigenvalues --- 0.22612 0.22736 0.23121 0.23676 0.24118 Eigenvalues --- 0.24195 0.24304 0.24710 0.24963 0.25092 Eigenvalues --- 0.25128 0.25793 0.25864 0.26629 0.27299 Eigenvalues --- 0.28037 0.28653 0.29471 0.30335 0.31679 Eigenvalues --- 0.32530 0.33578 0.34018 0.34445 0.34511 Eigenvalues --- 0.34540 0.34678 0.34887 0.34900 0.35314 Eigenvalues --- 0.35417 0.35465 0.35470 0.35504 0.35550 Eigenvalues --- 0.35560 0.35638 0.35932 0.36158 0.36402 Eigenvalues --- 0.38471 0.41228 0.41417 0.42331 0.42839 Eigenvalues --- 0.43028 0.44413 0.44598 0.45447 0.46385 Eigenvalues --- 0.46456 0.47044 0.47128 0.47612 0.47987 Eigenvalues --- 0.48076 0.48778 0.50073 0.51068 0.52050 Eigenvalues --- 0.53211 0.54997 0.56403 0.57167 0.61231 Eigenvalues --- 0.64254 0.67748 1.27157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.40891748D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.15863621D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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0.00000 0.00000 -0.00059 D121 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.243286D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714527 2.562698 2 9 0 -3.569186 -1.142755 1.731913 3 9 0 -7.010348 -1.112174 -1.438192 4 8 0 -0.873558 0.290260 -1.258488 5 7 0 -2.130704 2.040710 0.730738 6 7 0 1.550274 -1.017727 0.229861 7 7 0 -1.823365 2.743135 -0.382158 8 7 0 -3.484767 3.761561 0.751139 9 7 0 8.660950 0.929701 -1.670669 10 6 0 -1.561302 -0.209820 -0.138804 11 6 0 -0.886716 -1.562270 0.256174 12 6 0 -1.438139 0.801590 1.025623 13 6 0 -3.038210 -0.457606 -0.476236 14 6 0 -0.805314 -2.513706 -0.940733 15 6 0 0.478421 -1.383343 0.866207 16 6 0 -3.968980 -0.907486 0.461860 17 6 0 -3.519365 -0.242488 -1.770089 18 6 0 2.652166 -0.968565 1.055228 19 6 0 -5.304171 -1.134875 0.170782 20 6 0 -4.851006 -0.456610 -2.113588 21 6 0 -3.122132 2.659651 1.390292 22 6 0 2.404217 -1.316052 2.361012 23 6 0 -5.722420 -0.899779 -1.130721 24 6 0 3.948873 -0.565544 0.491438 25 6 0 -2.665685 3.762722 -0.326446 26 6 0 5.113811 -0.522501 1.273532 27 6 0 4.033854 -0.212279 -0.863922 28 6 0 6.325763 -0.139227 0.723645 29 6 0 5.240859 0.172624 -1.425706 30 6 0 6.396811 0.211591 -0.633207 31 6 0 7.644682 0.607365 -1.205044 32 1 0 -1.527034 -2.012007 1.020955 33 1 0 -0.380146 1.026610 1.182490 34 1 0 -1.859318 0.401283 1.947614 35 1 0 -0.152188 -2.100527 -1.710748 36 1 0 -1.796845 -2.677969 -1.370242 37 1 0 -0.403927 -3.479721 -0.623554 38 1 0 -1.072258 1.245522 -1.315184 39 1 0 -2.815625 0.095710 -2.522178 40 1 0 -5.989075 -1.482674 0.934842 41 1 0 -5.210881 -0.286123 -3.121961 42 1 0 -3.535523 2.282951 2.315538 43 1 0 3.087328 -1.361065 3.197085 44 1 0 -2.679989 4.529049 -1.089441 45 1 0 5.080905 -0.791540 2.323997 46 1 0 3.135411 -0.243959 -1.469672 47 1 0 7.219380 -0.110154 1.337841 48 1 0 5.294564 0.443854 -2.474747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611015 4.273457 6.297563 0.000000 5 N 5.075924 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336727 8.722130 3.130650 4.811913 7 N 5.930673 4.755767 6.548542 2.772488 1.351442 8 N 7.156485 5.002136 6.401264 4.786120 2.189802 9 N 9.352683 12.862693 15.805470 9.564812 11.111296 10 C 3.861518 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672599 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919236 14 C 3.916171 4.081853 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400983 5.660112 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959281 3.843807 6.111072 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140509 5.872917 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641542 11.141221 5.201008 6.618994 25 C 7.072806 5.396004 6.623948 4.017265 2.090255 26 C 4.702403 8.717182 12.437700 6.551358 7.703744 27 C 4.977178 8.087667 11.095674 4.948831 6.754308 28 C 6.077504 9.996683 13.545184 7.479541 8.732926 29 C 6.294681 9.450802 12.318398 6.117835 7.904425 30 C 6.767070 10.331947 13.496379 7.297632 8.827487 31 C 8.191640 11.723458 14.757407 8.524308 10.067765 32 H 2.767164 2.330547 6.076499 3.305045 4.107696 33 H 3.271000 3.895893 7.443248 2.596930 2.072904 34 H 3.416339 2.313920 6.347230 3.356059 2.059650 35 H 4.384973 4.944200 6.934370 2.537868 5.198579 36 H 4.784383 3.888630 5.443982 3.110519 5.176052 37 H 3.821404 4.585684 7.064963 3.851811 5.940625 38 H 5.208260 4.606876 6.390208 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866815 3.475228 6.139362 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186083 6.699463 44 H 8.005967 6.396879 7.120185 4.610760 3.131548 45 H 4.433125 8.677441 12.667094 7.032789 7.909957 46 H 4.909745 7.483956 10.182888 4.049916 6.147640 47 H 6.775523 10.845032 14.532569 8.508637 9.613472 48 H 7.118557 9.938781 12.446145 6.288769 8.243766 6 7 8 9 10 6 N 0.000000 7 N 5.089213 0.000000 8 N 6.961677 2.254286 0.000000 9 N 7.613554 10.717727 12.704449 0.000000 10 C 3.235819 2.974532 4.501509 10.399017 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588002 2.428959 3.609080 10.453612 1.547259 13 C 4.676162 3.424827 4.416699 11.841522 1.535095 14 C 3.026060 5.383569 7.029999 10.099506 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525227 4.317761 4.702994 12.939786 2.577683 17 C 5.504728 3.703608 4.731828 12.236992 2.548759 18 C 1.377612 5.989422 7.754257 6.865815 4.444628 19 C 6.855700 5.240298 5.255677 14.236503 3.867899 20 C 6.839809 4.733162 5.278848 13.590106 3.844845 21 C 6.058142 2.198941 1.324473 12.296473 3.606687 22 C 2.315172 6.471046 7.940653 7.774611 4.816447 23 C 7.399808 5.388302 5.502416 14.509303 4.332995 24 C 2.454826 6.710385 8.605248 5.395751 5.557497 25 C 6.398162 1.323693 1.353545 11.752685 4.127464 26 C 3.746104 7.844112 9.620895 4.833157 6.830050 27 C 2.830774 6.578267 8.656182 4.833733 5.641947 28 C 4.880664 8.714304 10.557622 3.511189 7.934392 29 C 4.216427 7.589453 9.682751 3.511438 6.933381 30 C 5.073956 8.604827 10.590764 2.591975 7.984584 31 C 6.468516 9.740769 11.732018 1.163403 9.303483 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968726 2.734495 4.159890 9.481104 2.160950 34 H 4.073030 3.303544 3.919835 11.137650 2.194401 35 H 2.799428 5.293303 7.178513 9.319618 2.833969 36 H 4.064473 5.510480 6.986909 11.066662 2.768336 37 H 3.257090 6.387254 7.988587 10.134665 3.502392 38 H 3.793037 1.917693 4.052202 9.744817 1.934180 39 H 5.279634 3.545860 4.959921 11.538301 2.710562 40 H 7.586498 6.078247 5.814405 15.074199 4.730544 41 H 7.581766 5.306429 5.862092 14.000435 4.714285 42 H 6.411696 3.228129 2.153186 12.902523 4.016871 43 H 3.359291 7.332827 8.684261 7.746477 5.836375 44 H 7.099465 2.103222 2.150451 11.912600 4.961054 45 H 4.111195 8.214996 9.827276 5.633538 7.107932 46 H 2.449447 5.890236 8.050028 5.652385 4.881750 47 H 5.847228 9.636955 11.397945 3.494361 8.904537 48 H 4.844670 7.767274 9.924221 3.495017 7.272332 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583396 7.054600 5.333737 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689000 8.337946 6.626002 4.732208 27 C 5.223897 5.877161 7.086930 5.359106 4.123814 28 C 7.366372 7.826525 9.445902 7.698088 5.979929 29 C 6.586787 7.142382 8.357133 6.633836 5.509511 30 C 7.548997 8.030333 9.460026 7.706648 6.310261 31 C 8.923410 9.354744 10.760554 9.011847 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626191 43 H 4.947976 5.465544 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835333 8.594932 6.947798 4.863973 46 H 4.570995 5.313852 6.256689 4.578301 3.716735 47 H 8.305868 8.710992 10.422560 8.681284 6.876334 48 H 7.049162 7.596700 8.616368 6.950459 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827792 4.543889 4.997725 22 C 6.662683 7.301189 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809830 1.470284 9.276087 9.178011 25 C 4.912316 4.342186 7.250768 5.585276 5.076639 26 C 9.127109 9.158262 2.511240 10.494065 10.524946 27 C 8.141644 7.607442 2.482774 9.440366 8.975639 28 C 10.326688 10.156570 3.780616 11.685561 11.535630 29 C 9.463122 8.776813 3.762801 10.745045 10.134834 30 C 10.483374 9.991458 4.273867 11.805607 11.364480 31 C 11.830067 11.210596 5.702420 13.137774 12.573771 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632057 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846260 4.098336 5.569162 4.994360 36 H 3.348041 3.009738 5.347772 4.130040 3.849013 37 H 4.528147 4.636828 4.296966 5.490142 5.579956 38 H 4.022974 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102692 4.405636 5.371484 43 H 7.581469 8.341009 2.220580 8.923392 9.593666 44 H 5.798616 4.892382 7.953316 6.368244 5.533442 45 H 9.240207 9.540841 2.745886 10.611504 10.883345 46 H 7.392121 6.661553 2.670898 8.643574 8.015154 47 H 11.250888 11.180223 4.655769 12.619485 12.558925 48 H 9.811372 8.868650 4.630109 11.037409 10.191852 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823614 2.538609 9.812086 0.000000 25 C 2.091004 7.662916 5.632886 7.947025 0.000000 26 C 8.830089 3.025597 11.106154 1.403782 9.024612 27 C 8.033530 3.778126 9.784105 1.403217 7.808543 28 C 9.876277 4.409582 12.213755 2.425957 9.857688 29 C 9.168139 4.960033 11.019553 2.426841 8.752749 30 C 10.034831 5.219181 12.180247 2.803777 9.738248 31 C 11.263744 6.624105 13.452004 4.232348 10.818128 32 H 4.950267 4.211275 4.844381 5.688427 6.038172 33 H 3.198201 3.824874 6.132031 4.664002 3.871290 34 H 2.646797 4.614961 5.108078 6.065500 4.137735 35 H 6.410641 4.871328 5.727627 4.901479 6.527760 36 H 6.153627 5.781522 4.316187 6.398552 6.582317 37 H 7.009714 4.634088 5.932932 5.355605 7.593207 38 H 3.677138 5.671151 5.124485 5.635211 3.138935 39 H 4.687767 7.285971 3.372922 7.434889 4.276763 40 H 5.058226 8.515226 2.162735 9.990023 6.336398 41 H 5.779350 9.439993 2.145526 9.850677 5.539502 42 H 1.081145 6.945171 5.175808 8.213249 3.150622 43 H 7.614989 1.080595 9.826207 2.948837 8.471459 44 H 3.136752 8.480565 6.223365 8.508576 1.081491 45 H 8.948315 2.727846 11.342779 2.165836 9.368875 46 H 7.467744 4.044524 8.888540 2.147345 7.142351 47 H 10.706140 5.068221 13.198769 3.408811 10.746326 48 H 9.523080 5.902198 11.179700 3.409988 8.887950 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708905 5.020563 6.821945 6.255212 7.063155 34 H 7.066278 6.558252 8.293720 7.864101 8.652184 35 H 6.255145 4.669640 7.192830 5.859473 7.028255 36 H 7.706669 6.350829 8.763922 7.593302 8.719448 37 H 6.541369 5.516144 7.632992 6.771017 7.737952 38 H 6.935042 5.329278 7.797760 6.404590 7.571070 39 H 8.812806 7.054079 9.703377 8.131120 9.404819 40 H 11.149472 10.261996 12.389701 11.594120 12.599186 41 H 11.223881 9.516792 12.161596 10.598425 11.881925 42 H 9.152449 8.580828 10.278425 9.771145 10.565836 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583585 8.222332 10.304544 9.046068 10.061655 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382957 3.251867 0.000000 34 H 10.015375 2.606353 1.778875 0.000000 35 H 8.269196 3.059450 4.266355 4.749416 0.000000 36 H 9.998157 2.496823 4.716714 4.527015 1.776029 37 H 9.045579 2.473855 4.854831 4.877628 1.774130 38 H 8.740963 4.034335 2.601023 3.460932 3.492713 39 H 10.555314 4.319344 4.530199 4.581150 3.546234 40 H 13.958034 4.494154 6.149627 4.650794 6.438178 41 H 13.028369 5.806304 6.602089 6.116052 5.556435 42 H 11.840569 4.914941 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667222 5.397811 5.926896 44 H 11.044990 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867861 7.052035 6.736310 46 H 4.596554 5.573832 4.583389 6.086173 3.783288 47 H 2.676188 8.956406 7.685647 9.113515 8.221648 48 H 2.676179 8.048936 6.776232 8.410536 6.060089 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822129 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931221 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508445 5.357777 4.701720 43 H 6.815414 5.592392 6.667610 8.347276 9.354872 44 H 7.266354 8.338939 3.662965 4.661076 7.154620 45 H 8.031778 6.782165 7.433350 9.307407 11.178188 46 H 5.501040 4.869597 4.466195 6.052931 9.516951 47 H 9.758058 8.562468 8.810656 10.753765 13.285688 48 H 7.826480 7.161993 6.521019 8.117797 11.943924 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610397 0.000000 44 H 5.807102 4.167826 9.291377 0.000000 45 H 11.654818 9.148519 2.249664 10.009581 0.000000 46 H 8.508374 8.075547 4.798839 7.532932 4.298456 47 H 13.207278 11.061229 4.700576 11.198723 2.451503 48 H 10.550646 10.212715 6.348172 9.066498 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014246798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2387 2248. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000505 -0.000003094 -0.000002126 2 9 0.000000313 -0.000002319 -0.000000762 3 9 -0.000000135 0.000001420 -0.000000210 4 8 -0.000000190 0.000001471 0.000000598 5 7 0.000000031 -0.000001081 0.000002972 6 7 0.000000114 -0.000000207 -0.000001445 7 7 -0.000000171 0.000000410 0.000003659 8 7 -0.000000010 -0.000001174 0.000005198 9 7 -0.000000242 0.000002446 -0.000000047 10 6 0.000000027 0.000000087 0.000000070 11 6 0.000000137 -0.000000401 -0.000001710 12 6 0.000000122 -0.000001383 0.000001304 13 6 -0.000000009 0.000000429 0.000000036 14 6 -0.000000032 0.000001092 -0.000002857 15 6 0.000000087 -0.000001109 -0.000001574 16 6 0.000000089 -0.000000799 -0.000000340 17 6 -0.000000325 0.000001996 0.000000243 18 6 0.000000296 -0.000001205 -0.000001294 19 6 0.000000037 -0.000000478 -0.000000543 20 6 -0.000000304 0.000002338 0.000000300 21 6 -0.000000002 -0.000001772 0.000003864 22 6 0.000000381 -0.000002831 -0.000001907 23 6 -0.000000112 0.000001105 -0.000000159 24 6 0.000000072 -0.000000433 -0.000001230 25 6 -0.000000262 0.000000276 0.000005215 26 6 0.000000164 -0.000001367 -0.000001255 27 6 -0.000000083 0.000001228 -0.000000724 28 6 0.000000132 -0.000000621 -0.000000999 29 6 -0.000000232 0.000001971 -0.000000414 30 6 -0.000000060 0.000001084 -0.000000668 31 6 -0.000000325 0.000001775 -0.000000199 32 1 0.000000232 -0.000001353 -0.000002120 33 1 0.000000141 -0.000001490 0.000001433 34 1 0.000000252 -0.000002516 0.000000899 35 1 -0.000000155 0.000002076 -0.000002445 36 1 -0.000000086 0.000001576 -0.000002913 37 1 0.000000069 0.000000723 -0.000004101 38 1 -0.000000262 0.000001559 0.000001816 39 1 -0.000000366 0.000002947 0.000000653 40 1 0.000000216 -0.000001453 -0.000000815 41 1 -0.000000440 0.000003569 0.000000546 42 1 0.000000238 -0.000003049 0.000003453 43 1 0.000000514 -0.000003809 -0.000002056 44 1 -0.000000367 0.000001166 0.000006092 45 1 0.000000383 -0.000002667 -0.000001617 46 1 -0.000000203 0.000001948 -0.000000644 47 1 0.000000218 -0.000001354 -0.000001073 48 1 -0.000000395 0.000003275 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000026 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 107 Trust test= 0.00D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00056 0.00194 0.00321 0.00337 0.00506 Eigenvalues --- 0.00547 0.01000 0.01155 0.01431 0.01503 Eigenvalues --- 0.01794 0.01848 0.01977 0.02042 0.02067 Eigenvalues --- 0.02128 0.02145 0.02155 0.02164 0.02176 Eigenvalues --- 0.02189 0.02194 0.02203 0.02227 0.02232 Eigenvalues --- 0.02237 0.02260 0.02267 0.02283 0.02447 Eigenvalues --- 0.02505 0.02652 0.02969 0.03078 0.03884 Eigenvalues --- 0.04845 0.04918 0.05314 0.05574 0.05617 Eigenvalues --- 0.05686 0.05881 0.06180 0.06435 0.06783 Eigenvalues --- 0.07294 0.08020 0.09098 0.09341 0.12331 Eigenvalues --- 0.13453 0.14654 0.15254 0.15962 0.15989 Eigenvalues --- 0.16003 0.16004 0.16015 0.16022 0.16042 Eigenvalues --- 0.16076 0.16124 0.16534 0.16697 0.17424 Eigenvalues --- 0.18064 0.18792 0.19953 0.21044 0.22181 Eigenvalues --- 0.22613 0.22786 0.23087 0.23701 0.24158 Eigenvalues --- 0.24182 0.24320 0.24717 0.24962 0.25094 Eigenvalues --- 0.25141 0.25805 0.25898 0.26592 0.27282 Eigenvalues --- 0.27984 0.28627 0.29465 0.30394 0.31653 Eigenvalues --- 0.32443 0.33512 0.34360 0.34453 0.34522 Eigenvalues --- 0.34549 0.34687 0.34896 0.34900 0.35331 Eigenvalues --- 0.35417 0.35463 0.35498 0.35506 0.35549 Eigenvalues --- 0.35580 0.35693 0.35942 0.36187 0.36388 Eigenvalues --- 0.38573 0.41103 0.41378 0.42308 0.42838 Eigenvalues --- 0.43007 0.44317 0.44575 0.45652 0.46446 Eigenvalues --- 0.46702 0.47070 0.47088 0.47613 0.48000 Eigenvalues --- 0.48117 0.49044 0.50052 0.51049 0.52082 Eigenvalues --- 0.53194 0.55086 0.56429 0.57209 0.61211 Eigenvalues --- 0.64118 0.67759 1.26921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.24375118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08894 0.91106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.370593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714530 2.562700 2 9 0 -3.569186 -1.142750 1.731915 3 9 0 -7.010348 -1.112174 -1.438189 4 8 0 -0.873558 0.290255 -1.258490 5 7 0 -2.130701 2.040711 0.730732 6 7 0 1.550273 -1.017727 0.229864 7 7 0 -1.823362 2.743133 -0.382165 8 7 0 -3.484761 3.761564 0.751130 9 7 0 8.660946 0.929711 -1.670668 10 6 0 -1.561301 -0.209822 -0.138804 11 6 0 -0.886717 -1.562271 0.256177 12 6 0 -1.438137 0.801591 1.025620 13 6 0 -3.038210 -0.457607 -0.476235 14 6 0 -0.805316 -2.513710 -0.940728 15 6 0 0.478421 -1.383344 0.866210 16 6 0 -3.968980 -0.907484 0.461862 17 6 0 -3.519365 -0.242492 -1.770089 18 6 0 2.652166 -0.968566 1.055229 19 6 0 -5.304171 -1.134873 0.170785 20 6 0 -4.851006 -0.456614 -2.113587 21 6 0 -3.122128 2.659655 1.390286 22 6 0 2.404217 -1.316055 2.361014 23 6 0 -5.722420 -0.899780 -1.130719 24 6 0 3.948872 -0.565544 0.491439 25 6 0 -2.665680 3.762721 -0.326455 26 6 0 5.113814 -0.522519 1.273528 27 6 0 4.033848 -0.212259 -0.863916 28 6 0 6.325765 -0.139242 0.723641 29 6 0 5.240852 0.172647 -1.425699 30 6 0 6.396808 0.211596 -0.633205 31 6 0 7.644678 0.607373 -1.205043 32 1 0 -1.527035 -2.012007 1.020958 33 1 0 -0.380144 1.026610 1.182487 34 1 0 -1.859317 0.401286 1.947612 35 1 0 -0.152189 -2.100533 -1.710744 36 1 0 -1.796846 -2.677973 -1.370238 37 1 0 -0.403929 -3.479724 -0.623548 38 1 0 -1.072257 1.245517 -1.315188 39 1 0 -2.815625 0.095704 -2.522179 40 1 0 -5.989075 -1.482669 0.934846 41 1 0 -5.210882 -0.286129 -3.121960 42 1 0 -3.535519 2.282958 2.315533 43 1 0 3.087329 -1.361067 3.197086 44 1 0 -2.679983 4.529046 -1.089452 45 1 0 5.080912 -0.791576 2.323989 46 1 0 3.135402 -0.243926 -1.469662 47 1 0 7.219385 -0.110184 1.337834 48 1 0 5.294553 0.443893 -2.474736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611017 4.273457 6.297563 0.000000 5 N 5.075928 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336726 8.722130 3.130650 4.811910 7 N 5.930676 4.755767 6.548542 2.772487 1.351442 8 N 7.156489 5.002136 6.401266 4.786120 2.189802 9 N 9.352683 12.862689 15.805467 9.564808 11.111286 10 C 3.861520 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672602 2.969964 6.386109 2.407773 1.449835 13 C 5.017660 2.372190 4.139045 2.420111 2.919236 14 C 3.916170 4.081854 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023761 4.306974 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259415 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400983 5.660111 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661206 21 C 5.959284 3.843807 6.111073 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140510 5.872919 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641541 11.141220 5.201007 6.618990 25 C 7.072810 5.396004 6.623949 4.017265 2.090255 26 C 4.702404 8.717183 12.437701 6.551361 7.703750 27 C 4.977177 8.087662 11.095671 4.948822 6.754291 28 C 6.077504 9.996684 13.545184 7.479543 8.732929 29 C 6.294681 9.450797 12.318394 6.117827 7.904407 30 C 6.767070 10.331945 13.496378 7.297629 8.827480 31 C 8.191640 11.723455 14.757405 8.524305 10.067756 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271004 3.895893 7.443248 2.596930 2.072904 34 H 3.416343 2.313920 6.347230 3.356059 2.059650 35 H 4.384972 4.944200 6.934370 2.537868 5.198579 36 H 4.784382 3.888630 5.443983 3.110519 5.176052 37 H 3.821401 4.585684 7.064963 3.851810 5.940625 38 H 5.208262 4.606876 6.390209 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453892 42 H 5.866819 3.475229 6.139363 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186085 6.699465 44 H 8.005970 6.396880 7.120186 4.610759 3.131548 45 H 4.433126 8.677446 12.667097 7.032797 7.909974 46 H 4.909744 7.483948 10.182882 4.049901 6.147612 47 H 6.775523 10.845034 14.532571 8.508641 9.613482 48 H 7.118556 9.938774 12.446139 6.288756 8.243740 6 7 8 9 10 6 N 0.000000 7 N 5.089210 0.000000 8 N 6.961674 2.254286 0.000000 9 N 7.613554 10.717716 12.704436 0.000000 10 C 3.235818 2.974532 4.501510 10.399013 0.000000 11 C 2.497226 4.452111 5.944581 10.053883 1.562112 12 C 3.587999 2.428959 3.609080 10.453605 1.547259 13 C 4.676161 3.424827 4.416700 11.841519 1.535095 14 C 3.026061 5.383569 7.029999 10.099508 2.553918 15 C 1.299030 4.887173 6.495394 8.873538 2.558842 16 C 5.525226 4.317762 4.702995 12.939783 2.577683 17 C 5.504728 3.703608 4.731829 12.236989 2.548759 18 C 1.377612 5.989421 7.754256 6.865815 4.444627 19 C 6.855700 5.240298 5.255678 14.236501 3.867899 20 C 6.839808 4.733163 5.278849 13.590103 3.844845 21 C 6.058139 2.198941 1.324473 12.296462 3.606687 22 C 2.315172 6.471048 7.940655 7.774611 4.816448 23 C 7.399808 5.388302 5.502418 14.509300 4.332995 24 C 2.454826 6.710381 8.605243 5.395751 5.557496 25 C 6.398159 1.323693 1.353545 11.752672 4.127465 26 C 3.746104 7.844120 9.620903 4.833157 6.830053 27 C 2.830773 6.578247 8.656162 4.833733 5.641940 28 C 4.880664 8.714308 10.557626 3.511189 7.934394 29 C 4.216427 7.589433 9.682729 3.511438 6.933374 30 C 5.073956 8.604818 10.590754 2.591975 7.984581 31 C 6.468515 9.740759 11.732006 1.163403 9.303479 32 H 3.329301 4.966681 6.102428 10.940452 2.143384 33 H 2.968723 2.734495 4.159890 9.481097 2.160950 34 H 4.073028 3.303544 3.919835 11.137644 2.194401 35 H 2.799429 5.293302 7.178513 9.319620 2.833969 36 H 4.064474 5.510479 6.986909 11.066664 2.768335 37 H 3.257092 6.387254 7.988587 10.134670 3.502392 38 H 3.793035 1.917693 4.052202 9.744810 1.934180 39 H 5.279633 3.545861 4.959922 11.538298 2.710562 40 H 7.586497 6.078247 5.814407 15.074196 4.730545 41 H 7.581766 5.306430 5.862093 14.000433 4.714285 42 H 6.411694 3.228129 2.153186 12.902512 4.016872 43 H 3.359291 7.332829 8.684263 7.746477 5.836377 44 H 7.099462 2.103222 2.150451 11.912585 4.961054 45 H 4.111195 8.215014 9.827296 5.633539 7.107939 46 H 2.449447 5.890204 8.049995 5.652386 4.881738 47 H 5.847228 9.636965 11.397956 3.494361 8.904541 48 H 4.844670 7.767244 9.924189 3.495017 7.272322 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922795 18 C 3.676229 4.457007 5.914968 4.280829 2.221021 19 C 4.438903 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585999 6.197332 4.757833 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942847 5.583393 7.054599 5.333738 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.689005 8.337948 6.625999 4.732208 27 C 5.223897 5.877147 7.086925 5.359112 4.123813 28 C 7.366372 7.826527 9.445903 7.698086 5.979929 29 C 6.586786 7.142369 8.357127 6.633842 5.509511 30 C 7.548996 8.030328 9.460024 7.706650 6.310261 31 C 8.923409 9.354737 10.760551 9.011849 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626191 43 H 4.947976 5.465546 7.199428 5.796790 3.498554 44 H 6.490815 4.462021 5.036971 7.289508 6.982585 45 H 6.362580 6.835346 8.594937 6.947791 4.863974 46 H 4.570995 5.313830 6.256680 4.578313 3.716735 47 H 8.305868 8.710999 10.422563 8.681279 6.876334 48 H 7.049162 7.596681 8.616360 6.950467 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309086 6.827790 4.543890 4.997726 22 C 6.662683 7.301190 1.373790 8.015559 8.567319 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925287 7.809830 1.470284 9.276086 9.178011 25 C 4.912317 4.342187 7.250767 5.585277 5.076640 26 C 9.127110 9.158264 2.511240 10.494067 10.524948 27 C 8.141639 7.607437 2.482774 9.440362 8.975635 28 C 10.326688 10.156571 3.780616 11.685562 11.535631 29 C 9.463117 8.776808 3.762801 10.745041 10.134829 30 C 10.483371 9.991456 4.273867 11.805605 11.364478 31 C 11.830064 11.210594 5.702420 13.137771 12.573768 32 H 2.737819 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632056 5.471891 5.749144 34 H 2.893270 4.122075 4.798575 4.169403 5.116593 35 H 4.550986 3.846260 4.098336 5.569163 4.994361 36 H 3.348042 3.009738 5.347772 4.130041 3.849013 37 H 4.528147 4.636828 4.296967 5.490143 5.579956 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803172 7.102691 4.405637 5.371485 43 H 7.581470 8.341010 2.220580 8.923393 9.593667 44 H 5.798617 4.892383 7.953315 6.368245 5.533444 45 H 9.240211 9.540846 2.745886 10.611508 10.883349 46 H 7.392113 6.661545 2.670898 8.643567 8.015147 47 H 11.250890 11.180226 4.655769 12.619488 12.558928 48 H 9.811365 8.868642 4.630109 11.037402 10.191845 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078046 8.854813 0.000000 24 C 7.823610 2.538609 9.812085 0.000000 25 C 2.091004 7.662918 5.632887 7.947020 0.000000 26 C 8.830096 3.025597 11.106156 1.403782 9.024620 27 C 8.033512 3.778125 9.784102 1.403217 7.808522 28 C 9.876281 4.409582 12.213756 2.425957 9.857692 29 C 9.168120 4.960033 11.019549 2.426841 8.752727 30 C 10.034822 5.219181 12.180245 2.803777 9.738238 31 C 11.263734 6.624105 13.452002 4.232348 10.818116 32 H 4.950267 4.211275 4.844380 5.688427 6.038172 33 H 3.198201 3.824876 6.132031 4.663999 3.871289 34 H 2.646797 4.614963 5.108077 6.065498 4.137735 35 H 6.410641 4.871327 5.727628 4.901480 6.527760 36 H 6.153628 5.781521 4.316187 6.398553 6.582317 37 H 7.009715 4.634086 5.932932 5.355607 7.593207 38 H 3.677138 5.671153 5.124485 5.635209 3.138934 39 H 4.687768 7.285972 3.372922 7.434889 4.276763 40 H 5.058227 8.515226 2.162735 9.990022 6.336400 41 H 5.779351 9.439994 2.145526 9.850677 5.539503 42 H 1.081145 6.945173 5.175809 8.213245 3.150622 43 H 7.614991 1.080595 9.826208 2.948837 8.471462 44 H 3.136752 8.480567 6.223366 8.508572 1.081491 45 H 8.948333 2.727847 11.342782 2.165836 9.368894 46 H 7.467714 4.044523 8.888534 2.147345 7.142317 47 H 10.706151 5.068222 13.198771 3.408811 10.746337 48 H 9.523052 5.902198 11.179694 3.409988 8.887916 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078496 7.520847 8.394519 33 H 5.708911 5.020547 6.821948 6.255197 7.063149 34 H 7.066283 6.558241 8.293723 7.864090 8.652179 35 H 6.255141 4.669647 7.192828 5.859479 7.028257 36 H 7.706666 6.350835 8.763920 7.593307 8.719449 37 H 6.541364 5.516155 7.632989 6.771028 7.737956 38 H 6.935047 5.329265 7.797763 6.404577 7.571065 39 H 8.812809 7.054074 9.703379 8.131114 9.404817 40 H 11.149473 10.261992 12.389701 11.594116 12.599184 41 H 11.223883 9.516788 12.161597 10.598421 11.881923 42 H 9.152455 8.580811 10.278429 9.771127 10.565828 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583594 8.222310 10.304549 9.046044 10.061644 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382949 3.251867 0.000000 34 H 10.015370 2.606354 1.778875 0.000000 35 H 8.269198 3.059450 4.266354 4.749416 0.000000 36 H 9.998159 2.496823 4.716713 4.527015 1.776029 37 H 9.045584 2.473855 4.854830 4.877628 1.774130 38 H 8.740956 4.034335 2.601023 3.460932 3.492713 39 H 10.555312 4.319343 4.530199 4.581150 3.546234 40 H 13.958032 4.494154 6.149627 4.650794 6.438179 41 H 13.028367 5.806303 6.602089 6.116052 5.556435 42 H 11.840560 4.914942 3.580306 2.546706 6.846373 43 H 6.634978 5.143112 4.667225 5.397812 5.926895 44 H 11.044977 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844874 5.867876 7.052047 6.736304 46 H 4.596554 5.573833 4.583363 6.086154 3.783301 47 H 2.676188 8.956406 7.685655 9.113521 8.221644 48 H 2.676179 8.048937 6.776211 8.410519 6.060098 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171461 4.712193 2.412101 0.000000 40 H 4.931222 6.132755 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420181 7.187041 4.508445 5.357777 4.701721 43 H 6.815413 5.592390 6.667612 8.347277 9.354872 44 H 7.266354 8.338939 3.662964 4.661076 7.154621 45 H 8.031772 6.782153 7.433361 9.307412 11.178191 46 H 5.501049 4.869617 4.466172 6.052922 9.516944 47 H 9.758054 8.562461 8.810663 10.753768 13.285690 48 H 7.826488 7.162009 6.520999 8.117788 11.943918 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485521 7.610399 0.000000 44 H 5.807104 4.167826 9.291380 0.000000 45 H 11.654822 9.148537 2.249665 10.009601 0.000000 46 H 8.508368 8.075520 4.798839 7.532896 4.298456 47 H 13.207281 11.061239 4.700577 11.198735 2.451503 48 H 10.550640 10.212689 6.348172 9.066462 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3015294686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000427 -0.000003167 -0.000002074 2 9 0.000000312 -0.000002326 -0.000000745 3 9 -0.000000167 0.000001417 -0.000000222 4 8 -0.000000200 0.000001497 0.000000615 5 7 -0.000000013 -0.000000975 0.000002929 6 7 0.000000047 -0.000000260 -0.000001339 7 7 -0.000000164 0.000000328 0.000003788 8 7 -0.000000101 -0.000001128 0.000005325 9 7 -0.000000313 0.000002422 -0.000000007 10 6 -0.000000037 0.000000073 0.000000082 11 6 0.000000104 -0.000000398 -0.000001671 12 6 0.000000112 -0.000001354 0.000001322 13 6 -0.000000076 0.000000408 0.000000014 14 6 -0.000000026 0.000001102 -0.000002852 15 6 0.000000266 -0.000001021 -0.000001695 16 6 0.000000126 -0.000000756 -0.000000496 17 6 -0.000000216 0.000001986 0.000000381 18 6 0.000000141 -0.000001188 -0.000001575 19 6 0.000000087 -0.000000484 -0.000000486 20 6 -0.000000267 0.000002359 0.000000252 21 6 0.000000096 -0.000001896 0.000003835 22 6 0.000000396 -0.000002817 -0.000001809 23 6 -0.000000154 0.000001083 -0.000000105 24 6 0.000000105 -0.000000456 -0.000001114 25 6 -0.000000201 0.000000241 0.000005095 26 6 0.000000312 -0.000001327 -0.000001278 27 6 -0.000000160 0.000001226 -0.000000791 28 6 0.000000096 -0.000000599 -0.000001069 29 6 -0.000000129 0.000001983 -0.000000434 30 6 -0.000000087 0.000001035 -0.000000496 31 6 -0.000000232 0.000001813 -0.000000273 32 1 0.000000247 -0.000001351 -0.000002137 33 1 0.000000118 -0.000001498 0.000001432 34 1 0.000000275 -0.000002499 0.000000879 35 1 -0.000000159 0.000002067 -0.000002441 36 1 -0.000000073 0.000001575 -0.000002910 37 1 0.000000069 0.000000723 -0.000004107 38 1 -0.000000251 0.000001533 0.000001798 39 1 -0.000000390 0.000002944 0.000000650 40 1 0.000000207 -0.000001453 -0.000000825 41 1 -0.000000457 0.000003573 0.000000523 42 1 0.000000242 -0.000003027 0.000003429 43 1 0.000000559 -0.000003812 -0.000001986 44 1 -0.000000377 0.000001208 0.000006069 45 1 0.000000358 -0.000002644 -0.000001602 46 1 -0.000000223 0.000001917 -0.000000654 47 1 0.000000171 -0.000001330 -0.000001092 48 1 -0.000000401 0.000003253 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 108 DE= -3.68D-11 DEPred=-5.37D-12 R= 6.86D+00 Trust test= 6.86D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00048 0.00245 0.00309 0.00344 0.00464 Eigenvalues --- 0.00527 0.01007 0.01137 0.01422 0.01501 Eigenvalues --- 0.01794 0.01854 0.01975 0.02043 0.02067 Eigenvalues --- 0.02129 0.02144 0.02153 0.02165 0.02175 Eigenvalues --- 0.02189 0.02195 0.02203 0.02228 0.02233 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02450 Eigenvalues --- 0.02505 0.02645 0.02965 0.03036 0.03885 Eigenvalues --- 0.04847 0.04919 0.05363 0.05588 0.05629 Eigenvalues --- 0.05689 0.05902 0.06187 0.06439 0.06811 Eigenvalues --- 0.07308 0.08068 0.09130 0.09327 0.12238 Eigenvalues --- 0.13451 0.14379 0.15187 0.15955 0.15989 Eigenvalues --- 0.16003 0.16004 0.16016 0.16020 0.16045 Eigenvalues --- 0.16070 0.16123 0.16505 0.16852 0.17425 Eigenvalues --- 0.18023 0.18793 0.20037 0.20914 0.22155 Eigenvalues --- 0.22608 0.22701 0.23132 0.23664 0.24060 Eigenvalues --- 0.24182 0.24309 0.24706 0.24963 0.25090 Eigenvalues --- 0.25128 0.25802 0.25910 0.26612 0.27309 Eigenvalues --- 0.28042 0.28680 0.29456 0.30453 0.31661 Eigenvalues --- 0.32507 0.33664 0.34069 0.34445 0.34509 Eigenvalues --- 0.34539 0.34677 0.34898 0.34920 0.35331 Eigenvalues --- 0.35422 0.35469 0.35473 0.35508 0.35555 Eigenvalues --- 0.35562 0.35641 0.35945 0.36167 0.36404 Eigenvalues --- 0.38584 0.41143 0.41368 0.42326 0.42830 Eigenvalues --- 0.43049 0.44365 0.44610 0.45419 0.46437 Eigenvalues --- 0.46482 0.47079 0.47123 0.47611 0.47979 Eigenvalues --- 0.48108 0.48810 0.49987 0.51020 0.52055 Eigenvalues --- 0.53162 0.55024 0.56369 0.56958 0.61300 Eigenvalues --- 0.64127 0.67602 1.27074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.27513703D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62999 0.37001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 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1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 -0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 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0.00593 0.00000 0.00000 -0.00000 -0.00000 0.00593 D25 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 -0.00000 -0.00000 -0.00000 -0.92419 D31 1.24686 -0.00000 -0.00000 -0.00000 -0.00000 1.24686 D32 -2.98856 -0.00000 -0.00000 -0.00000 -0.00000 -2.98856 D33 -2.99430 -0.00000 -0.00000 -0.00000 -0.00000 -2.99430 D34 -0.82325 -0.00000 -0.00000 -0.00000 -0.00000 -0.82325 D35 1.22451 -0.00000 -0.00000 -0.00000 -0.00000 1.22451 D36 1.17201 -0.00000 -0.00000 -0.00000 -0.00000 1.17201 D37 -2.94012 -0.00000 -0.00000 -0.00000 -0.00000 -2.94013 D38 -0.89236 -0.00000 -0.00000 -0.00000 -0.00000 -0.89236 D39 1.15754 0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 0.00000 0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 0.00000 0.00000 1.12360 D44 -0.97643 0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13008 0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 -0.00000 -0.00000 -0.00000 -0.00000 -3.09928 D49 0.04732 -0.00000 -0.00000 0.00000 -0.00000 0.04732 D50 1.12370 -0.00000 -0.00000 -0.00000 -0.00000 1.12370 D51 -2.01290 -0.00000 -0.00000 0.00000 -0.00000 -2.01290 D52 -0.98915 0.00000 -0.00000 -0.00000 -0.00000 -0.98915 D53 2.15745 0.00000 -0.00000 0.00000 -0.00000 2.15745 D54 1.12784 -0.00000 -0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 -0.00000 -0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06327 -0.00000 -0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07246 0.00000 0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 0.00000 -0.00000 -0.00000 -0.00000 3.10748 D59 1.01961 0.00000 -0.00000 -0.00000 -0.00000 1.01961 D60 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D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 0.00000 0.00000 -0.00177 D89 -3.11814 -0.00000 -0.00001 0.00000 -0.00000 -3.11814 D90 0.02380 -0.00000 -0.00001 0.00000 -0.00000 0.02380 D91 0.02255 -0.00000 -0.00001 0.00000 -0.00001 0.02254 D92 -3.11870 -0.00000 -0.00001 0.00000 -0.00001 -3.11870 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00000 -0.00000 -0.00000 0.00233 D103 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D107 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D108 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 -0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.685331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714520 2.562701 2 9 0 -3.569187 -1.142754 1.731912 3 9 0 -7.010345 -1.112179 -1.438196 4 8 0 -0.873558 0.290261 -1.258486 5 7 0 -2.130707 2.040711 0.730738 6 7 0 1.550274 -1.017725 0.229863 7 7 0 -1.823368 2.743136 -0.382158 8 7 0 -3.484772 3.761561 0.751137 9 7 0 8.660951 0.929695 -1.670673 10 6 0 -1.561302 -0.209819 -0.138803 11 6 0 -0.886716 -1.562268 0.256177 12 6 0 -1.438141 0.801592 1.025624 13 6 0 -3.038210 -0.457606 -0.476236 14 6 0 -0.805313 -2.513705 -0.940729 15 6 0 0.478422 -1.383340 0.866210 16 6 0 -3.968980 -0.907487 0.461859 17 6 0 -3.519363 -0.242489 -1.770090 18 6 0 2.652167 -0.968562 1.055229 19 6 0 -5.304171 -1.134877 0.170780 20 6 0 -4.851003 -0.456612 -2.113590 21 6 0 -3.122137 2.659651 1.390291 22 6 0 2.404217 -1.316047 2.361014 23 6 0 -5.722418 -0.899782 -1.130723 24 6 0 3.948874 -0.565544 0.491438 25 6 0 -2.665689 3.762722 -0.326447 26 6 0 5.113814 -0.522512 1.273529 27 6 0 4.033852 -0.212270 -0.863920 28 6 0 6.325766 -0.139239 0.723641 29 6 0 5.240857 0.172632 -1.425704 30 6 0 6.396812 0.211588 -0.633209 31 6 0 7.644683 0.607361 -1.205047 32 1 0 -1.527033 -2.012005 1.020958 33 1 0 -0.380149 1.026613 1.182492 34 1 0 -1.859321 0.401285 1.947614 35 1 0 -0.152187 -2.100526 -1.710745 36 1 0 -1.796843 -2.677969 -1.370239 37 1 0 -0.403925 -3.479719 -0.623550 38 1 0 -1.072259 1.245523 -1.315183 39 1 0 -2.815623 0.095709 -2.522178 40 1 0 -5.989075 -1.482676 0.934840 41 1 0 -5.210878 -0.286126 -3.121963 42 1 0 -3.535528 2.282951 2.315536 43 1 0 3.087329 -1.361057 3.197087 44 1 0 -2.679993 4.529049 -1.089442 45 1 0 5.080911 -0.791561 2.323992 46 1 0 3.135407 -0.243941 -1.469667 47 1 0 7.219386 -0.110175 1.337835 48 1 0 5.294560 0.443870 -2.474743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075923 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130650 4.811915 7 N 5.930671 4.755767 6.548542 2.772488 1.351442 8 N 7.156484 5.002135 6.401264 4.786120 2.189802 9 N 9.352683 12.862694 15.805468 9.564812 11.111301 10 C 3.861518 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672598 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081852 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839990 3.023759 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260470 9.980077 4.400983 5.660115 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661206 21 C 5.959280 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140508 5.872918 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641544 11.141220 5.201008 6.618998 25 C 7.072805 5.396003 6.623948 4.017265 2.090255 26 C 4.702404 8.717186 12.437701 6.551360 7.703754 27 C 4.977178 8.087667 11.095672 4.948827 6.754305 28 C 6.077504 9.996687 13.545184 7.479543 8.732936 29 C 6.294681 9.450802 12.318395 6.117832 7.904424 30 C 6.767070 10.331949 13.496378 7.297632 8.827492 31 C 8.191640 11.723460 14.757406 8.524308 10.067770 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270998 3.895893 7.443248 2.596929 2.072904 34 H 3.416338 2.313920 6.347231 3.356059 2.059650 35 H 4.384974 4.944199 6.934367 2.537869 5.198579 36 H 4.784383 3.888628 5.443980 3.110520 5.176052 37 H 3.821405 4.585683 7.064962 3.851811 5.940625 38 H 5.208258 4.606876 6.390208 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866815 3.475228 6.139362 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186082 6.699463 44 H 8.005965 6.396879 7.120185 4.610760 3.131548 45 H 4.433125 8.677447 12.667096 7.032793 7.909972 46 H 4.909744 7.483953 10.182884 4.049909 6.147631 47 H 6.775523 10.845036 14.532570 8.508640 9.613486 48 H 7.118557 9.938779 12.446141 6.288764 8.243761 6 7 8 9 10 6 N 0.000000 7 N 5.089215 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613554 10.717732 12.704456 0.000000 10 C 3.235820 2.974532 4.501509 10.399018 0.000000 11 C 2.497226 4.452111 5.944580 10.053883 1.562112 12 C 3.588004 2.428959 3.609080 10.453616 1.547259 13 C 4.676162 3.424827 4.416699 11.841522 1.535095 14 C 3.026059 5.383570 7.029998 10.099504 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939787 2.577683 17 C 5.504728 3.703608 4.731828 12.236991 2.548759 18 C 1.377612 5.989424 7.754260 6.865815 4.444628 19 C 6.855700 5.240297 5.255676 14.236504 3.867899 20 C 6.839808 4.733162 5.278848 13.590104 3.844845 21 C 6.058144 2.198942 1.324473 12.296479 3.606687 22 C 2.315172 6.471046 7.940655 7.774611 4.816447 23 C 7.399808 5.388302 5.502416 14.509302 4.332995 24 C 2.454826 6.710388 8.605252 5.395751 5.557498 25 C 6.398164 1.323693 1.353545 11.752692 4.127464 26 C 3.746104 7.844122 9.620907 4.833157 6.830053 27 C 2.830774 6.578263 8.656180 4.833733 5.641945 28 C 4.880664 8.714314 10.557635 3.511189 7.934395 29 C 4.216427 7.589451 9.682750 3.511438 6.933380 30 C 5.073956 8.604831 10.590770 2.591975 7.984585 31 C 6.468515 9.740774 11.732024 1.163403 9.303484 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968729 2.734495 4.159891 9.481109 2.160950 34 H 4.073033 3.303544 3.919835 11.137654 2.194401 35 H 2.799427 5.293303 7.178513 9.319616 2.833969 36 H 4.064472 5.510480 6.986908 11.066660 2.768336 37 H 3.257088 6.387254 7.988586 10.134662 3.502392 38 H 3.793038 1.917693 4.052202 9.744819 1.934180 39 H 5.279633 3.545860 4.959921 11.538299 2.710562 40 H 7.586498 6.078247 5.814405 15.074199 4.730544 41 H 7.581765 5.306429 5.862092 14.000433 4.714285 42 H 6.411699 3.228129 2.153186 12.902530 4.016871 43 H 3.359291 7.332826 8.684261 7.746477 5.836375 44 H 7.099467 2.103222 2.150451 11.912606 4.961053 45 H 4.111195 8.215010 9.827294 5.633538 7.107937 46 H 2.449447 5.890225 8.050017 5.652385 4.881745 47 H 5.847228 9.636968 11.397962 3.494361 8.904541 48 H 4.844670 7.767267 9.924215 3.495017 7.272329 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439159 22 C 3.914231 4.585998 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583399 7.054600 5.333736 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689008 8.337949 6.625999 4.732208 27 C 5.223897 5.877159 7.086928 5.359107 4.123814 28 C 7.366372 7.826532 9.445904 7.698085 5.979929 29 C 6.586787 7.142381 8.357131 6.633837 5.509511 30 C 7.548996 8.030337 9.460026 7.706646 6.310261 31 C 8.923409 9.354748 10.760554 9.011845 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943599 6.408218 5.626192 43 H 4.947976 5.465545 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835344 8.594936 6.947793 4.863973 46 H 4.570995 5.313845 6.256685 4.578305 3.716735 47 H 8.305868 8.711002 10.422563 8.681279 6.876334 48 H 7.049162 7.596696 8.616365 6.950461 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826228 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827795 4.543889 4.997725 22 C 6.662684 7.301189 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809830 1.470284 9.276088 9.178011 25 C 4.912316 4.342186 7.250770 5.585276 5.076639 26 C 9.127112 9.158263 2.511240 10.494068 10.524947 27 C 8.141642 7.607439 2.482774 9.440365 8.975636 28 C 10.326690 10.156571 3.780616 11.685563 11.535631 29 C 9.463121 8.776810 3.762801 10.745044 10.134831 30 C 10.483375 9.991457 4.273867 11.805607 11.364478 31 C 11.830068 11.210595 5.702420 13.137774 12.573769 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636827 4.296964 5.490141 5.579955 38 H 4.022974 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803171 7.102696 4.405636 5.371484 43 H 7.581470 8.341009 2.220580 8.923394 9.593666 44 H 5.798616 4.892382 7.953318 6.368244 5.533442 45 H 9.240211 9.540844 2.745885 10.611508 10.883347 46 H 7.392117 6.661548 2.670898 8.643570 8.015149 47 H 11.250892 11.180225 4.655769 12.619489 12.558927 48 H 9.811370 8.868646 4.630109 11.037406 10.191848 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823619 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632886 7.947029 0.000000 26 C 8.830101 3.025597 11.106156 1.403782 9.024623 27 C 8.033528 3.778126 9.784103 1.403217 7.808540 28 C 9.876289 4.409582 12.213756 2.425957 9.857700 29 C 9.168138 4.960033 11.019551 2.426841 8.752747 30 C 10.034837 5.219181 12.180247 2.803777 9.738253 31 C 11.263751 6.624105 13.452004 4.232348 10.818133 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824875 6.132032 4.664007 3.871290 34 H 2.646797 4.614963 5.108078 6.065503 4.137735 35 H 6.410640 4.871328 5.727625 4.901478 6.527760 36 H 6.153626 5.781522 4.316185 6.398551 6.582317 37 H 7.009714 4.634087 5.932931 5.355602 7.593207 38 H 3.677138 5.671151 5.124485 5.635212 3.138935 39 H 4.687767 7.285970 3.372922 7.434888 4.276763 40 H 5.058225 8.515227 2.162735 9.990023 6.336398 41 H 5.779350 9.439993 2.145526 9.850676 5.539501 42 H 1.081145 6.945173 5.175808 8.213254 3.150622 43 H 7.614990 1.080595 9.826208 2.948837 8.471459 44 H 3.136752 8.480565 6.223364 8.508580 1.081491 45 H 8.948332 2.727846 11.342782 2.165836 9.368891 46 H 7.467734 4.044523 8.888536 2.147345 7.142340 47 H 10.706156 5.068221 13.198771 3.408811 10.746342 48 H 9.523075 5.902198 11.179696 3.409988 8.887943 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078496 7.520846 8.394519 33 H 5.708915 5.020561 6.821954 6.255212 7.063160 34 H 7.066286 6.558251 8.293728 7.864101 8.652188 35 H 6.255141 4.669642 7.192827 5.859473 7.028253 36 H 7.706666 6.350831 8.763919 7.593302 8.719446 37 H 6.541363 5.516146 7.632986 6.771018 7.737949 38 H 6.935047 5.329275 7.797765 6.404588 7.571072 39 H 8.812807 7.054076 9.703378 8.131117 9.404818 40 H 11.149474 10.261995 12.389703 11.594119 12.599186 41 H 11.223881 9.516789 12.161596 10.598422 11.881923 42 H 9.152460 8.580827 10.278437 9.771145 10.565842 43 H 2.917170 4.325205 4.254204 5.325419 5.300666 44 H 9.583597 8.222328 10.304556 9.046066 10.061660 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382961 3.251867 0.000000 34 H 10.015379 2.606353 1.778875 0.000000 35 H 8.269194 3.059450 4.266356 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045576 2.473855 4.854831 4.877628 1.774130 38 H 8.740964 4.034335 2.601023 3.460932 3.492713 39 H 10.555313 4.319344 4.530199 4.581150 3.546233 40 H 13.958034 4.494155 6.149627 4.650795 6.438176 41 H 13.028367 5.806304 6.602089 6.116052 5.556433 42 H 11.840576 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143113 4.667222 5.397812 5.926896 44 H 11.044996 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844874 5.867874 7.052046 6.736305 46 H 4.596554 5.573832 4.583382 6.086167 3.783293 47 H 2.676188 8.956406 7.685658 9.113525 8.221643 48 H 2.676179 8.048936 6.776229 8.410533 6.060091 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521624 6.288713 4.768499 2.498557 4.300578 42 H 6.420179 7.187039 4.508445 5.357777 4.701719 43 H 6.815414 5.592392 6.667609 8.347276 9.354873 44 H 7.266355 8.338939 3.662965 4.661076 7.154619 45 H 8.031773 6.782155 7.433357 9.307409 11.178192 46 H 5.501043 4.869604 4.466186 6.052925 9.516947 47 H 9.758054 8.562460 8.810663 10.753766 13.285691 48 H 7.826482 7.161997 6.521013 8.117792 11.943921 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610398 0.000000 44 H 5.807102 4.167826 9.291377 0.000000 45 H 11.654820 9.148536 2.249665 10.009598 0.000000 46 H 8.508369 8.075539 4.798839 7.532920 4.298456 47 H 13.207279 11.061244 4.700577 11.198740 2.451503 48 H 10.550641 10.212711 6.348172 9.066490 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013746652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 661. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000380 -0.000003171 -0.000002090 2 9 0.000000305 -0.000002320 -0.000000744 3 9 -0.000000211 0.000001415 -0.000000230 4 8 -0.000000210 0.000001499 0.000000608 5 7 -0.000000104 -0.000000943 0.000003023 6 7 -0.000000019 -0.000000270 -0.000001273 7 7 -0.000000156 0.000000298 0.000003757 8 7 -0.000000095 -0.000001156 0.000005385 9 7 -0.000000308 0.000002432 -0.000000009 10 6 -0.000000064 0.000000037 0.000000115 11 6 0.000000083 -0.000000364 -0.000001649 12 6 0.000000131 -0.000001361 0.000001304 13 6 -0.000000125 0.000000404 -0.000000028 14 6 -0.000000019 0.000001109 -0.000002857 15 6 0.000000358 -0.000001022 -0.000001754 16 6 0.000000149 -0.000000737 -0.000000548 17 6 -0.000000147 0.000001978 0.000000471 18 6 0.000000045 -0.000001176 -0.000001691 19 6 0.000000111 -0.000000481 -0.000000453 20 6 -0.000000273 0.000002363 0.000000222 21 6 0.000000149 -0.000001931 0.000003805 22 6 0.000000430 -0.000002845 -0.000001740 23 6 -0.000000137 0.000001081 -0.000000083 24 6 0.000000127 -0.000000466 -0.000001070 25 6 -0.000000191 0.000000274 0.000005050 26 6 0.000000429 -0.000001316 -0.000001285 27 6 -0.000000154 0.000001258 -0.000000880 28 6 0.000000091 -0.000000564 -0.000001248 29 6 0.000000037 0.000002006 -0.000000341 30 6 -0.000000021 0.000001052 -0.000000481 31 6 -0.000000444 0.000001740 -0.000000184 32 1 0.000000261 -0.000001356 -0.000002140 33 1 0.000000110 -0.000001492 0.000001436 34 1 0.000000282 -0.000002489 0.000000863 35 1 -0.000000166 0.000002061 -0.000002433 36 1 -0.000000068 0.000001575 -0.000002909 37 1 0.000000069 0.000000719 -0.000004108 38 1 -0.000000236 0.000001533 0.000001792 39 1 -0.000000395 0.000002938 0.000000644 40 1 0.000000201 -0.000001450 -0.000000828 41 1 -0.000000465 0.000003572 0.000000512 42 1 0.000000248 -0.000003011 0.000003408 43 1 0.000000587 -0.000003817 -0.000001954 44 1 -0.000000379 0.000001218 0.000006058 45 1 0.000000348 -0.000002665 -0.000001584 46 1 -0.000000246 0.000001924 -0.000000644 47 1 0.000000133 -0.000001348 -0.000001100 48 1 -0.000000429 0.000003264 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000041 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 109 DE= -1.77D-11 DEPred=-1.69D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00056 0.00188 0.00321 0.00340 0.00510 Eigenvalues --- 0.00538 0.01001 0.01146 0.01425 0.01502 Eigenvalues --- 0.01794 0.01847 0.01975 0.02042 0.02067 Eigenvalues --- 0.02129 0.02145 0.02152 0.02164 0.02175 Eigenvalues --- 0.02189 0.02194 0.02203 0.02227 0.02232 Eigenvalues --- 0.02238 0.02261 0.02267 0.02284 0.02449 Eigenvalues --- 0.02505 0.02641 0.02959 0.03016 0.03866 Eigenvalues --- 0.04853 0.04918 0.05346 0.05580 0.05625 Eigenvalues --- 0.05687 0.05897 0.06163 0.06435 0.06838 Eigenvalues --- 0.07312 0.08048 0.09140 0.09330 0.12314 Eigenvalues --- 0.13452 0.14486 0.15202 0.15960 0.15986 Eigenvalues --- 0.16001 0.16004 0.16015 0.16017 0.16036 Eigenvalues --- 0.16071 0.16122 0.16512 0.16809 0.17424 Eigenvalues --- 0.18040 0.18774 0.19966 0.20994 0.22168 Eigenvalues --- 0.22614 0.22726 0.23093 0.23708 0.24088 Eigenvalues --- 0.24181 0.24304 0.24726 0.24962 0.25101 Eigenvalues --- 0.25124 0.25807 0.25896 0.26599 0.27292 Eigenvalues --- 0.28052 0.28660 0.29457 0.30415 0.31668 Eigenvalues --- 0.32477 0.33574 0.34188 0.34447 0.34514 Eigenvalues --- 0.34542 0.34675 0.34860 0.34904 0.35342 Eigenvalues --- 0.35422 0.35471 0.35496 0.35521 0.35553 Eigenvalues --- 0.35568 0.35667 0.35914 0.36169 0.36391 Eigenvalues --- 0.38626 0.41005 0.41395 0.42331 0.42800 Eigenvalues --- 0.43046 0.44154 0.44550 0.45575 0.46455 Eigenvalues --- 0.46827 0.47124 0.47221 0.47616 0.48043 Eigenvalues --- 0.48262 0.48882 0.49955 0.50980 0.52036 Eigenvalues --- 0.53227 0.55038 0.56240 0.56902 0.61193 Eigenvalues --- 0.63993 0.67633 1.26941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.42146344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50605 0.49395 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 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 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0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 -0.00000 -0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 -0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.134597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714534 2.562698 2 9 0 -3.569186 -1.142750 1.731915 3 9 0 -7.010349 -1.112172 -1.438188 4 8 0 -0.873558 0.290254 -1.258491 5 7 0 -2.130699 2.040711 0.730732 6 7 0 1.550272 -1.017728 0.229863 7 7 0 -1.823361 2.743132 -0.382165 8 7 0 -3.484758 3.761565 0.751132 9 7 0 8.660944 0.929715 -1.670666 10 6 0 -1.561301 -0.209823 -0.138805 11 6 0 -0.886717 -1.562273 0.256176 12 6 0 -1.438136 0.801590 1.025619 13 6 0 -3.038210 -0.457607 -0.476236 14 6 0 -0.805316 -2.513711 -0.940729 15 6 0 0.478421 -1.383346 0.866209 16 6 0 -3.968980 -0.907484 0.461862 17 6 0 -3.519365 -0.242492 -1.770089 18 6 0 2.652165 -0.968568 1.055229 19 6 0 -5.304172 -1.134872 0.170786 20 6 0 -4.851006 -0.456613 -2.113587 21 6 0 -3.122125 2.659655 1.390287 22 6 0 2.404217 -1.316058 2.361013 23 6 0 -5.722421 -0.899778 -1.130718 24 6 0 3.948872 -0.565544 0.491439 25 6 0 -2.665678 3.762721 -0.326454 26 6 0 5.113812 -0.522514 1.273530 27 6 0 4.033849 -0.212264 -0.863917 28 6 0 6.325763 -0.139236 0.723643 29 6 0 5.240853 0.172644 -1.425700 30 6 0 6.396807 0.211598 -0.633205 31 6 0 7.644677 0.607376 -1.205041 32 1 0 -1.527035 -2.012008 1.020957 33 1 0 -0.380143 1.026609 1.182486 34 1 0 -1.859315 0.401285 1.947611 35 1 0 -0.152189 -2.100534 -1.710745 36 1 0 -1.796847 -2.677974 -1.370239 37 1 0 -0.403930 -3.479725 -0.623549 38 1 0 -1.072257 1.245516 -1.315189 39 1 0 -2.815625 0.095703 -2.522179 40 1 0 -5.989076 -1.482667 0.934847 41 1 0 -5.210882 -0.286128 -3.121960 42 1 0 -3.535515 2.282958 2.315535 43 1 0 3.087328 -1.361072 3.197085 44 1 0 -2.679982 4.529046 -1.089451 45 1 0 5.080910 -0.791568 2.323992 46 1 0 3.135403 -0.243934 -1.469664 47 1 0 7.219382 -0.110173 1.337837 48 1 0 5.294555 0.443886 -2.474738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611018 4.273457 6.297563 0.000000 5 N 5.075929 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336725 8.722130 3.130649 4.811909 7 N 5.930678 4.755766 6.548541 2.772487 1.351442 8 N 7.156490 5.002136 6.401267 4.786121 2.189802 9 N 9.352683 12.862688 15.805467 9.564807 11.111282 10 C 3.861521 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672603 2.969964 6.386109 2.407773 1.449835 13 C 5.017661 2.372190 4.139045 2.420111 2.919236 14 C 3.916169 4.081855 6.380769 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023761 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259415 3.616210 3.612959 2.746971 3.659988 18 C 2.538000 6.260467 9.980077 4.400983 5.660110 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661206 21 C 5.959285 3.843807 6.111075 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140510 5.872918 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641540 11.141220 5.201007 6.618988 25 C 7.072811 5.396003 6.623949 4.017265 2.090255 26 C 4.702404 8.717182 12.437700 6.551360 7.703745 27 C 4.977178 8.087662 11.095671 4.948823 6.754291 28 C 6.077504 9.996682 13.545184 7.479541 8.732924 29 C 6.294681 9.450797 12.318395 6.117827 7.904407 30 C 6.767070 10.331944 13.496377 7.297628 8.827477 31 C 8.191640 11.723454 14.757405 8.524304 10.067753 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271005 3.895893 7.443248 2.596930 2.072904 34 H 3.416343 2.313920 6.347230 3.356059 2.059650 35 H 4.384971 4.944201 6.934371 2.537868 5.198579 36 H 4.784381 3.888631 5.443984 3.110518 5.176052 37 H 3.821400 4.585685 7.064964 3.851810 5.940625 38 H 5.208263 4.606876 6.390208 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325163 3.851443 40 H 6.938233 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453893 42 H 5.866819 3.475230 6.139366 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186085 6.699465 44 H 8.005972 6.396879 7.120185 4.610760 3.131548 45 H 4.433126 8.677444 12.667096 7.032795 7.909967 46 H 4.909744 7.483949 10.182883 4.049903 6.147615 47 H 6.775523 10.845032 14.532569 8.508639 9.613475 48 H 7.118557 9.938774 12.446140 6.288757 8.243742 6 7 8 9 10 6 N 0.000000 7 N 5.089209 0.000000 8 N 6.961673 2.254286 0.000000 9 N 7.613554 10.717713 12.704431 0.000000 10 C 3.235817 2.974532 4.501510 10.399012 0.000000 11 C 2.497226 4.452111 5.944581 10.053883 1.562112 12 C 3.587998 2.428959 3.609080 10.453602 1.547259 13 C 4.676161 3.424827 4.416701 11.841518 1.535095 14 C 3.026062 5.383569 7.029999 10.099509 2.553918 15 C 1.299030 4.887173 6.495393 8.873538 2.558842 16 C 5.525226 4.317761 4.702995 12.939782 2.577683 17 C 5.504727 3.703608 4.731831 12.236989 2.548759 18 C 1.377612 5.989420 7.754254 6.865814 4.444627 19 C 6.855699 5.240297 5.255679 14.236500 3.867899 20 C 6.839808 4.733162 5.278851 13.590103 3.844845 21 C 6.058137 2.198942 1.324473 12.296457 3.606688 22 C 2.315172 6.471048 7.940655 7.774611 4.816448 23 C 7.399808 5.388301 5.502419 14.509300 4.332995 24 C 2.454826 6.710380 8.605240 5.395751 5.557495 25 C 6.398158 1.323693 1.353545 11.752668 4.127465 26 C 3.746104 7.844115 9.620896 4.833157 6.830051 27 C 2.830774 6.578249 8.656162 4.833733 5.641940 28 C 4.880664 8.714303 10.557619 3.511188 7.934392 29 C 4.216427 7.589433 9.682729 3.511437 6.933374 30 C 5.073956 8.604816 10.590750 2.591975 7.984580 31 C 6.468515 9.740756 11.732001 1.163403 9.303478 32 H 3.329301 4.966681 6.102428 10.940452 2.143384 33 H 2.968721 2.734495 4.159890 9.481093 2.160950 34 H 4.073026 3.303544 3.919835 11.137640 2.194401 35 H 2.799429 5.293302 7.178514 9.319621 2.833969 36 H 4.064474 5.510479 6.986910 11.066665 2.768335 37 H 3.257092 6.387253 7.988588 10.134672 3.502392 38 H 3.793035 1.917693 4.052203 9.744808 1.934180 39 H 5.279633 3.545861 4.959924 11.538297 2.710562 40 H 7.586497 6.078246 5.814407 15.074196 4.730544 41 H 7.581765 5.306429 5.862096 14.000432 4.714285 42 H 6.411692 3.228129 2.153186 12.902507 4.016872 43 H 3.359291 7.332830 8.684262 7.746477 5.836377 44 H 7.099461 2.103222 2.150451 11.912582 4.961054 45 H 4.111195 8.215007 9.827287 5.633538 7.107936 46 H 2.449447 5.890209 8.049999 5.652385 4.881739 47 H 5.847228 9.636959 11.397947 3.494361 8.904538 48 H 4.844670 7.767246 9.924190 3.495017 7.272322 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815232 4.491026 17 C 3.574689 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457005 5.914967 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175824 21 C 4.909982 2.534010 3.634318 6.129026 5.439158 22 C 3.914231 4.585998 6.197332 4.757833 2.438782 23 C 5.074091 5.089160 2.798008 5.178686 6.532380 24 C 4.942847 5.583391 7.054599 5.333738 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.689001 8.337947 6.626001 4.732209 27 C 5.223897 5.877147 7.086925 5.359112 4.123813 28 C 7.366372 7.826523 9.445902 7.698088 5.979929 29 C 6.586787 7.142369 8.357128 6.633842 5.509511 30 C 7.548996 8.030325 9.460023 7.706651 6.310261 31 C 8.923409 9.354734 10.760550 9.011850 7.720640 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577798 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653952 4.951717 40 H 5.147911 5.092850 3.427756 5.608226 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943601 6.408220 5.626190 43 H 4.947976 5.465546 7.199428 5.796790 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835340 8.594935 6.947794 4.863974 46 H 4.570995 5.313833 6.256681 4.578311 3.716735 47 H 8.305868 8.710994 10.422561 8.681281 6.876334 48 H 7.049162 7.596682 8.616361 6.950467 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826228 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782012 4.309087 6.827788 4.543891 4.997728 22 C 6.662683 7.301189 1.373790 8.015558 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925287 7.809829 1.470284 9.276086 9.178011 25 C 4.912316 4.342188 7.250766 5.585276 5.076640 26 C 9.127109 9.158263 2.511240 10.494066 10.524947 27 C 8.141639 7.607437 2.482774 9.440362 8.975635 28 C 10.326687 10.156570 3.780616 11.685560 11.535630 29 C 9.463117 8.776808 3.762801 10.745041 10.134830 30 C 10.483371 9.991455 4.273867 11.805604 11.364477 31 C 11.830063 11.210593 5.702420 13.137771 12.573768 32 H 2.737820 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632054 5.471891 5.749144 34 H 2.893270 4.122076 4.798573 4.169403 5.116594 35 H 4.550987 3.846260 4.098336 5.569164 4.994361 36 H 3.348043 3.009738 5.347772 4.130042 3.849013 37 H 4.528148 4.636827 4.296967 5.490143 5.579956 38 H 4.022974 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715227 4.803174 7.102688 4.405639 5.371488 43 H 7.581469 8.341010 2.220580 8.923392 9.593667 44 H 5.798616 4.892383 7.953314 6.368244 5.533443 45 H 9.240209 9.540844 2.745886 10.611507 10.883348 46 H 7.392114 6.661546 2.670898 8.643568 8.015148 47 H 11.250888 11.180224 4.655769 12.619486 12.558926 48 H 9.811365 8.868643 4.630109 11.037403 10.191846 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078048 8.854813 0.000000 24 C 7.823607 2.538609 9.812085 0.000000 25 C 2.091004 7.662918 5.632887 7.947018 0.000000 26 C 8.830090 3.025597 11.106155 1.403782 9.024614 27 C 8.033512 3.778126 9.784102 1.403217 7.808523 28 C 9.876274 4.409582 12.213755 2.425957 9.857687 29 C 9.168119 4.960033 11.019550 2.426841 8.752727 30 C 10.034818 5.219181 12.180245 2.803777 9.738235 31 C 11.263730 6.624105 13.452002 4.232348 10.818112 32 H 4.950268 4.211275 4.844380 5.688427 6.038172 33 H 3.198200 3.824876 6.132032 4.663997 3.871289 34 H 2.646797 4.614962 5.108078 6.065495 4.137735 35 H 6.410641 4.871327 5.727628 4.901480 6.527760 36 H 6.153629 5.781521 4.316188 6.398553 6.582317 37 H 7.009715 4.634086 5.932933 5.355608 7.593208 38 H 3.677139 5.671154 5.124485 5.635208 3.138935 39 H 4.687769 7.285972 3.372922 7.434888 4.276764 40 H 5.058227 8.515225 2.162735 9.990021 6.336398 41 H 5.779353 9.439994 2.145526 9.850676 5.539503 42 H 1.081145 6.945171 5.175812 8.213242 3.150622 43 H 7.614990 1.080595 9.826208 2.948837 8.471462 44 H 3.136753 8.480567 6.223365 8.508570 1.081491 45 H 8.948325 2.727847 11.342781 2.165836 9.368887 46 H 7.467718 4.044523 8.888535 2.147345 7.142322 47 H 10.706142 5.068222 13.198769 3.408811 10.746330 48 H 9.523053 5.902198 11.179694 3.409988 8.887919 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078497 7.520847 8.394519 33 H 5.708907 5.020547 6.821943 6.255197 7.063146 34 H 7.066279 6.558240 8.293719 7.864089 8.652176 35 H 6.255143 4.669646 7.192830 5.859479 7.028257 36 H 7.706668 6.350834 8.763921 7.593307 8.719450 37 H 6.541368 5.516155 7.632992 6.771028 7.737958 38 H 6.935044 5.329266 7.797760 6.404578 7.571064 39 H 8.812808 7.054075 9.703378 8.131115 9.404816 40 H 11.149472 10.261993 12.389700 11.594116 12.599183 41 H 11.223882 9.516789 12.161596 10.598422 11.881923 42 H 9.152449 8.580811 10.278422 9.771126 10.565824 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583589 8.222312 10.304543 9.046045 10.061641 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159900 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382946 3.251868 0.000000 34 H 10.015367 2.606354 1.778875 0.000000 35 H 8.269198 3.059450 4.266353 4.749416 0.000000 36 H 9.998159 2.496823 4.716713 4.527015 1.776029 37 H 9.045586 2.473855 4.854830 4.877628 1.774130 38 H 8.740955 4.034335 2.601023 3.460932 3.492712 39 H 10.555311 4.319343 4.530199 4.581150 3.546234 40 H 13.958031 4.494154 6.149627 4.650794 6.438180 41 H 13.028367 5.806303 6.602089 6.116052 5.556436 42 H 11.840555 4.914942 3.580305 2.546705 6.846374 43 H 6.634978 5.143112 4.667225 5.397812 5.926894 44 H 11.044974 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867870 7.052041 6.736306 46 H 4.596554 5.573832 4.583366 6.086156 3.783299 47 H 2.676188 8.956406 7.685649 9.113516 8.221645 48 H 2.676179 8.048937 6.776212 8.410520 6.060097 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712193 2.412101 0.000000 40 H 4.931223 6.132755 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420182 7.187041 4.508446 5.357780 4.701722 43 H 6.815413 5.592390 6.667613 8.347277 9.354872 44 H 7.266354 8.338939 3.662965 4.661077 7.154619 45 H 8.031775 6.782157 7.433357 9.307410 11.178190 46 H 5.501048 4.869614 4.466175 6.052923 9.516945 47 H 9.758056 8.562465 8.810659 10.753766 13.285688 48 H 7.826487 7.162008 6.521000 8.117789 11.943918 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485521 7.610397 0.000000 44 H 5.807104 4.167826 9.291381 0.000000 45 H 11.654821 9.148528 2.249665 10.009594 0.000000 46 H 8.508369 8.075522 4.798839 7.532901 4.298456 47 H 13.207280 11.061229 4.700577 11.198728 2.451503 48 H 10.550641 10.212689 6.348172 9.066465 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3015774773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3053 354. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000496 -0.000003115 -0.000002119 2 9 0.000000314 -0.000002328 -0.000000754 3 9 -0.000000136 0.000001418 -0.000000212 4 8 -0.000000195 0.000001494 0.000000594 5 7 0.000000078 -0.000001051 0.000002888 6 7 0.000000145 -0.000000218 -0.000001387 7 7 -0.000000218 0.000000389 0.000003780 8 7 -0.000000073 -0.000001066 0.000005200 9 7 -0.000000286 0.000002431 -0.000000026 10 6 0.000000005 0.000000096 0.000000086 11 6 0.000000125 -0.000000394 -0.000001696 12 6 0.000000104 -0.000001351 0.000001313 13 6 0.000000000 0.000000430 0.000000028 14 6 -0.000000031 0.000001092 -0.000002846 15 6 0.000000091 -0.000001098 -0.000001620 16 6 0.000000098 -0.000000790 -0.000000357 17 6 -0.000000311 0.000001994 0.000000261 18 6 0.000000299 -0.000001206 -0.000001360 19 6 0.000000035 -0.000000487 -0.000000529 20 6 -0.000000302 0.000002342 0.000000291 21 6 0.000000063 -0.000001880 0.000003846 22 6 0.000000424 -0.000002797 -0.000001916 23 6 -0.000000112 0.000001106 -0.000000165 24 6 0.000000076 -0.000000437 -0.000001205 25 6 -0.000000216 0.000000234 0.000005155 26 6 0.000000077 -0.000001379 -0.000001267 27 6 -0.000000116 0.000001200 -0.000000647 28 6 0.000000113 -0.000000655 -0.000000842 29 6 -0.000000386 0.000001952 -0.000000515 30 6 -0.000000151 0.000001047 -0.000000611 31 6 -0.000000026 0.000001872 -0.000000348 32 1 0.000000229 -0.000001351 -0.000002127 33 1 0.000000134 -0.000001503 0.000001430 34 1 0.000000260 -0.000002516 0.000000900 35 1 -0.000000150 0.000002077 -0.000002453 36 1 -0.000000088 0.000001574 -0.000002916 37 1 0.000000070 0.000000723 -0.000004101 38 1 -0.000000264 0.000001532 0.000001821 39 1 -0.000000377 0.000002951 0.000000647 40 1 0.000000213 -0.000001456 -0.000000817 41 1 -0.000000440 0.000003570 0.000000552 42 1 0.000000219 -0.000003051 0.000003476 43 1 0.000000506 -0.000003805 -0.000002060 44 1 -0.000000376 0.000001177 0.000006100 45 1 0.000000379 -0.000002638 -0.000001628 46 1 -0.000000180 0.000001932 -0.000000650 47 1 0.000000250 -0.000001326 -0.000001067 48 1 -0.000000370 0.000003263 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000028 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 110 DE= 2.36D-11 DEPred=-2.13D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00240 0.00313 0.00355 0.00489 Eigenvalues --- 0.00525 0.01003 0.01140 0.01418 0.01502 Eigenvalues --- 0.01794 0.01847 0.01976 0.02042 0.02067 Eigenvalues --- 0.02129 0.02144 0.02152 0.02165 0.02175 Eigenvalues --- 0.02189 0.02195 0.02203 0.02228 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02450 Eigenvalues --- 0.02505 0.02642 0.02948 0.03008 0.03878 Eigenvalues --- 0.04848 0.04919 0.05355 0.05585 0.05626 Eigenvalues --- 0.05689 0.05877 0.06164 0.06452 0.06843 Eigenvalues --- 0.07315 0.08059 0.09119 0.09319 0.12287 Eigenvalues --- 0.13465 0.14415 0.15204 0.15958 0.15989 Eigenvalues --- 0.16003 0.16004 0.16016 0.16019 0.16037 Eigenvalues --- 0.16071 0.16121 0.16500 0.16818 0.17426 Eigenvalues --- 0.18026 0.18769 0.20027 0.20950 0.22162 Eigenvalues --- 0.22615 0.22710 0.23112 0.23697 0.24050 Eigenvalues --- 0.24177 0.24298 0.24717 0.24962 0.25104 Eigenvalues --- 0.25123 0.25823 0.25904 0.26609 0.27293 Eigenvalues --- 0.28094 0.28683 0.29448 0.30495 0.31650 Eigenvalues --- 0.32501 0.33608 0.34084 0.34445 0.34511 Eigenvalues --- 0.34540 0.34671 0.34898 0.34915 0.35351 Eigenvalues --- 0.35425 0.35475 0.35478 0.35509 0.35553 Eigenvalues --- 0.35563 0.35645 0.35936 0.36178 0.36400 Eigenvalues --- 0.38579 0.41151 0.41391 0.42348 0.42822 Eigenvalues --- 0.43041 0.44210 0.44627 0.45495 0.46448 Eigenvalues --- 0.46521 0.47100 0.47136 0.47615 0.48069 Eigenvalues --- 0.48141 0.48809 0.49936 0.50981 0.51999 Eigenvalues --- 0.53212 0.54845 0.56101 0.56775 0.61208 Eigenvalues --- 0.63852 0.67685 1.26979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-7.01278914D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.02717250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 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0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.395281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562697 2 9 0 -3.569188 -1.142770 1.731904 3 9 0 -7.010342 -1.112181 -1.438209 4 8 0 -0.873559 0.290279 -1.258478 5 7 0 -2.130718 2.040709 0.730757 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823380 2.743145 -0.382132 8 7 0 -3.484792 3.761552 0.751167 9 7 0 8.660967 0.929653 -1.670681 10 6 0 -1.561303 -0.209812 -0.138800 11 6 0 -0.886713 -1.562262 0.256170 12 6 0 -1.438148 0.801591 1.025634 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513691 -0.940743 15 6 0 0.478424 -1.383333 0.866204 16 6 0 -3.968980 -0.907493 0.461852 17 6 0 -3.519362 -0.242476 -1.770090 18 6 0 2.652169 -0.968555 1.055224 19 6 0 -5.304169 -1.134886 0.170770 20 6 0 -4.851001 -0.456601 -2.113594 21 6 0 -3.122153 2.659638 1.390313 22 6 0 2.404217 -1.316033 2.361011 23 6 0 -5.722416 -0.899782 -1.130733 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665707 3.762726 -0.326414 26 6 0 5.113806 -0.522454 1.273540 27 6 0 4.033872 -0.212334 -0.863940 28 6 0 6.325761 -0.139192 0.723651 29 6 0 5.240880 0.172557 -1.425726 30 6 0 6.396822 0.211568 -0.633215 31 6 0 7.644696 0.607329 -1.205054 32 1 0 -1.527029 -2.012006 1.020948 33 1 0 -0.380157 1.026615 1.182506 34 1 0 -1.859327 0.401274 1.947622 35 1 0 -0.152183 -2.100505 -1.710755 36 1 0 -1.796838 -2.677955 -1.370253 37 1 0 -0.403917 -3.479705 -0.623570 38 1 0 -1.072264 1.245540 -1.315169 39 1 0 -2.815622 0.095731 -2.522175 40 1 0 -5.989074 -1.482694 0.934825 41 1 0 -5.210875 -0.286108 -3.121967 42 1 0 -3.535545 2.282928 2.315554 43 1 0 3.087328 -1.361043 3.197084 44 1 0 -2.680013 4.529059 -1.089403 45 1 0 5.080889 -0.791446 2.324017 46 1 0 3.135436 -0.244047 -1.469700 47 1 0 7.219370 -0.110084 1.337857 48 1 0 5.294595 0.443743 -2.474778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075909 3.634010 6.201278 2.932834 0.000000 6 N 2.562361 5.336732 8.722131 3.130653 4.811926 7 N 5.930658 4.755767 6.548542 2.772489 1.351441 8 N 7.156470 5.002133 6.401260 4.786121 2.189802 9 N 9.352683 12.862706 15.805475 9.564826 11.111338 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392956 3.841117 12 C 3.672585 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916178 4.081850 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260473 9.980077 4.400982 5.660120 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136314 4.661205 21 C 5.959266 3.843804 6.111069 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140501 5.872911 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641549 11.141222 5.201012 6.619012 25 C 7.072791 5.396002 6.623946 4.017266 2.090255 26 C 4.702403 8.717182 12.437697 6.551350 7.703736 27 C 4.977178 8.087684 11.095682 4.948854 6.754364 28 C 6.077503 9.996687 13.545182 7.479538 8.732929 29 C 6.294682 9.450820 12.318406 6.117859 7.904484 30 C 6.767070 10.331959 13.496383 7.297643 8.827521 31 C 8.191640 11.723471 14.757412 8.524321 10.067804 32 H 2.767166 2.330546 6.076500 3.305045 4.107694 33 H 3.270983 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944197 6.934364 2.537870 5.198580 36 H 4.784388 3.888624 5.443977 3.110522 5.176052 37 H 3.821416 4.585681 7.064960 3.851812 5.940625 38 H 5.208248 4.606876 6.390207 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755746 5.453891 42 H 5.866801 3.475225 6.139358 4.881652 2.131617 43 H 2.446111 6.819355 11.113542 6.186075 6.699455 44 H 8.005951 6.396878 7.120183 4.610761 3.131548 45 H 4.433124 8.677434 12.667086 7.032770 7.909922 46 H 4.909746 7.483980 10.182900 4.049958 6.147724 47 H 6.775522 10.845031 14.532565 8.508628 9.613461 48 H 7.118558 9.938804 12.446157 6.288804 8.243848 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961691 2.254287 0.000000 9 N 7.613555 10.717773 12.704506 0.000000 10 C 3.235825 2.974533 4.501509 10.399031 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609080 10.453642 1.547259 13 C 4.676165 3.424828 4.416697 11.841533 1.535095 14 C 3.026055 5.383571 7.029998 10.099494 2.553919 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525231 4.317762 4.702991 12.939798 2.577683 17 C 5.504729 3.703609 4.731825 12.237001 2.548759 18 C 1.377612 5.989428 7.754267 6.865815 4.444630 19 C 6.855703 5.240298 5.255673 14.236513 3.867899 20 C 6.839809 4.733162 5.278845 13.590112 3.844845 21 C 6.058155 2.198941 1.324473 12.296522 3.606686 22 C 2.315172 6.471038 7.940648 7.774610 4.816444 23 C 7.399809 5.388302 5.502412 14.509310 4.332995 24 C 2.454827 6.710402 8.605269 5.395751 5.557503 25 C 6.398175 1.323693 1.353545 11.752740 4.127464 26 C 3.746105 7.844102 9.620887 4.833157 6.830046 27 C 2.830774 6.578328 8.656249 4.833733 5.641969 28 C 4.880665 8.714306 10.557628 3.511189 7.934392 29 C 4.216428 7.589518 9.682825 3.511438 6.933403 30 C 5.073957 8.604862 10.590807 2.591975 7.984595 31 C 6.468516 9.740810 11.732069 1.163404 9.303496 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968742 2.734494 4.159891 9.481139 2.160950 34 H 4.073042 3.303544 3.919835 11.137679 2.194402 35 H 2.799422 5.293306 7.178513 9.319607 2.833970 36 H 4.064468 5.510482 6.986906 11.066652 2.768336 37 H 3.257080 6.387256 7.988586 10.134644 3.502392 38 H 3.793044 1.917695 4.052203 9.744843 1.934180 39 H 5.279634 3.545861 4.959919 11.538309 2.710563 40 H 7.586501 6.078247 5.814402 15.074209 4.730544 41 H 7.581765 5.306430 5.862089 14.000440 4.714285 42 H 6.411709 3.228129 2.153186 12.902571 4.016869 43 H 3.359291 7.332817 8.684253 7.746476 5.836371 44 H 7.099478 2.103222 2.150451 11.912658 4.961054 45 H 4.111196 8.214957 9.827235 5.633539 7.107917 46 H 2.449448 5.890330 8.050124 5.652385 4.881785 47 H 5.847229 9.636940 11.397932 3.494361 8.904532 48 H 4.844671 7.767367 9.924324 3.495017 7.272363 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439160 22 C 3.914231 4.585992 6.197330 4.757837 2.438782 23 C 5.074091 5.089160 2.798008 5.178682 6.532380 24 C 4.942848 5.583410 7.054604 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688994 8.337943 6.626007 4.732209 27 C 5.223898 5.877204 7.086946 5.359086 4.123815 28 C 7.366372 7.826528 9.445902 7.698090 5.979929 29 C 6.586787 7.142427 8.357150 6.633817 5.509512 30 C 7.548997 8.030358 9.460035 7.706639 6.310261 31 C 8.923410 9.354772 10.760564 9.011836 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828874 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733027 3.787252 3.751532 39 H 3.766807 3.870740 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626192 43 H 4.947976 5.465538 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835306 8.594920 6.947812 4.863973 46 H 4.570996 5.313918 6.256715 4.578268 3.716737 47 H 8.305869 8.710984 10.422555 8.681290 6.876334 48 H 7.049163 7.596760 8.616392 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827801 4.543886 4.997722 22 C 6.662683 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178012 25 C 4.912314 4.342185 7.250775 5.585274 5.076637 26 C 9.127107 9.158256 2.511239 10.494064 10.524941 27 C 8.141659 7.607454 2.482774 9.440378 8.975648 28 C 10.326689 10.156567 3.780616 11.685562 11.535628 29 C 9.463138 8.776826 3.762801 10.745058 10.134844 30 C 10.483383 9.991464 4.273868 11.805614 11.364484 31 C 11.830078 11.210604 5.702421 13.137782 12.573776 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632066 5.471892 5.749144 34 H 2.893271 4.122076 4.798583 4.169404 5.116595 35 H 4.550982 3.846256 4.098334 5.569158 4.994356 36 H 3.348036 3.009738 5.347770 4.130035 3.849011 37 H 4.528145 4.636827 4.296962 5.490139 5.579955 38 H 4.022974 2.899902 4.938864 5.077742 4.220618 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715221 4.803168 7.102702 4.405632 5.371481 43 H 7.581470 8.341005 2.220580 8.923394 9.593664 44 H 5.798615 4.892381 7.953323 6.368243 5.533441 45 H 9.240198 9.540829 2.745885 10.611497 10.883334 46 H 7.392143 6.661575 2.670899 8.643591 8.015170 47 H 11.250885 11.180216 4.655769 12.619483 12.558919 48 H 9.811394 8.868670 4.630109 11.037427 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078042 8.854812 0.000000 24 C 7.823635 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632884 7.947044 0.000000 26 C 8.830083 3.025596 11.106151 1.403782 9.024602 27 C 8.033590 3.778126 9.784115 1.403217 7.808610 28 C 9.876283 4.409581 12.213754 2.425957 9.857692 29 C 9.168204 4.960033 11.019564 2.426841 8.752823 30 C 10.034869 5.219181 12.180252 2.803777 9.738289 31 C 11.263789 6.624105 13.452011 4.232348 10.818177 32 H 4.950264 4.211276 4.844383 5.688427 6.038170 33 H 3.198202 3.824867 6.132032 4.664021 3.871290 34 H 2.646796 4.614958 5.108079 6.065514 4.137734 35 H 6.410640 4.871330 5.727622 4.901474 6.527762 36 H 6.153624 5.781524 4.316183 6.398548 6.582318 37 H 7.009713 4.634093 5.932929 5.355595 7.593208 38 H 3.677139 5.671144 5.124484 5.635220 3.138936 39 H 4.687765 7.285966 3.372922 7.434890 4.276762 40 H 5.058223 8.515228 2.162735 9.990027 6.336397 41 H 5.779347 9.439991 2.145526 9.850676 5.539500 42 H 1.081145 6.945168 5.175804 8.213269 3.150622 43 H 7.614982 1.080595 9.826207 2.948837 8.471450 44 H 3.136752 8.480557 6.223363 8.508596 1.081491 45 H 8.948279 2.727844 11.342770 2.165836 9.368832 46 H 7.467830 4.044525 8.888556 2.147345 7.142450 47 H 10.706130 5.068220 13.198764 3.408811 10.746311 48 H 9.523170 5.902198 11.179715 3.409988 8.888054 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708899 5.020616 6.821948 6.255265 7.063185 34 H 7.066275 6.558291 8.293724 7.864141 8.652208 35 H 6.255150 4.669619 7.192832 5.859452 7.028246 36 H 7.706673 6.350812 8.763923 7.593284 8.719440 37 H 6.541377 5.516109 7.632993 6.770982 7.737935 38 H 6.935033 5.329318 7.797759 6.404631 7.571090 39 H 8.812799 7.054092 9.703373 8.131133 9.404824 40 H 11.149472 10.262008 12.389703 11.594133 12.599194 41 H 11.223875 9.516799 12.161592 10.598433 11.881927 42 H 9.152444 8.580885 10.278432 9.771206 10.565874 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583574 8.222401 10.304547 9.046146 10.061698 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382989 3.251866 0.000000 34 H 10.015402 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266358 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045559 2.473855 4.854832 4.877627 1.774130 38 H 8.740986 4.034335 2.601023 3.460932 3.492715 39 H 10.555321 4.319346 4.530198 4.581150 3.546232 40 H 13.958043 4.494155 6.149628 4.650796 6.438173 41 H 13.028373 5.806306 6.602088 6.116053 5.556430 42 H 11.840613 4.914937 3.580307 2.546704 6.846371 43 H 6.634977 5.143113 4.667214 5.397806 5.926899 44 H 11.045042 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844877 5.867829 7.052011 6.736325 46 H 4.596554 5.573830 4.583467 6.086229 3.783250 47 H 2.676188 8.956407 7.685638 9.113508 8.221655 48 H 2.676179 8.048934 6.776302 8.410589 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412099 0.000000 40 H 4.931214 6.132750 6.056463 4.951067 0.000000 41 H 4.521624 6.288712 4.768497 2.498557 4.300578 42 H 6.420174 7.187036 4.508445 5.357774 4.701715 43 H 6.815416 5.592398 6.667602 8.347271 9.354875 44 H 7.266356 8.338940 3.662966 4.661075 7.154618 45 H 8.031791 6.782190 7.433323 9.307393 11.178182 46 H 5.501011 4.869542 4.466261 6.052954 9.516967 47 H 9.758065 8.562479 8.810645 10.753757 13.285687 48 H 7.826454 7.161944 6.521078 8.117818 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485517 7.610392 0.000000 44 H 5.807101 4.167826 9.291367 0.000000 45 H 11.654807 9.148486 2.249661 10.009536 0.000000 46 H 8.508388 8.075626 4.798841 7.533035 4.298456 47 H 13.207271 11.061220 4.700574 11.198706 2.451503 48 H 10.550660 10.212798 6.348173 9.066611 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009297180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3444 3140. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000339 -0.000003063 -0.000002125 2 9 0.000000288 -0.000002298 -0.000000818 3 9 -0.000000269 0.000001406 -0.000000241 4 8 -0.000000230 0.000001565 0.000000612 5 7 0.000000122 -0.000000851 0.000002740 6 7 -0.000000067 -0.000000261 -0.000001211 7 7 -0.000000404 0.000000244 0.000003914 8 7 -0.000000100 -0.000000924 0.000005119 9 7 -0.000000423 0.000002401 0.000000044 10 6 -0.000000023 -0.000000007 0.000000158 11 6 0.000000130 -0.000000330 -0.000001617 12 6 0.000000077 -0.000001244 0.000001280 13 6 -0.000000138 0.000000404 -0.000000086 14 6 -0.000000039 0.000001087 -0.000002851 15 6 0.000000391 -0.000001099 -0.000001771 16 6 0.000000227 -0.000000780 -0.000000356 17 6 -0.000000185 0.000001996 0.000000431 18 6 0.000000056 -0.000001107 -0.000001617 19 6 0.000000020 -0.000000475 -0.000000527 20 6 -0.000000322 0.000002339 0.000000249 21 6 0.000000202 -0.000002178 0.000003935 22 6 0.000000478 -0.000002930 -0.000001798 23 6 -0.000000005 0.000001113 -0.000000111 24 6 0.000000114 -0.000000473 -0.000001090 25 6 -0.000000051 0.000000184 0.000005097 26 6 0.000000384 -0.000001309 -0.000001338 27 6 -0.000000146 0.000001239 -0.000000809 28 6 0.000000043 -0.000000616 -0.000001127 29 6 -0.000000091 0.000001998 -0.000000379 30 6 -0.000000155 0.000001009 -0.000000428 31 6 -0.000000090 0.000001849 -0.000000344 32 1 0.000000266 -0.000001380 -0.000002129 33 1 0.000000088 -0.000001490 0.000001439 34 1 0.000000260 -0.000002523 0.000000890 35 1 -0.000000164 0.000002068 -0.000002435 36 1 -0.000000090 0.000001568 -0.000002925 37 1 0.000000072 0.000000715 -0.000004115 38 1 -0.000000194 0.000001548 0.000001771 39 1 -0.000000392 0.000002930 0.000000653 40 1 0.000000212 -0.000001454 -0.000000805 41 1 -0.000000450 0.000003569 0.000000531 42 1 0.000000164 -0.000003036 0.000003545 43 1 0.000000598 -0.000003819 -0.000001962 44 1 -0.000000399 0.000001213 0.000006079 45 1 0.000000357 -0.000002686 -0.000001576 46 1 -0.000000232 0.000001950 -0.000000655 47 1 0.000000173 -0.000001348 -0.000001105 48 1 -0.000000402 0.000003286 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000053 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 111 DE= 2.41D-11 DEPred=-4.40D-12 R=-5.48D+00 Trust test=-5.48D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00180 0.00323 0.00349 0.00498 Eigenvalues --- 0.00555 0.00997 0.01133 0.01423 0.01502 Eigenvalues --- 0.01794 0.01859 0.01975 0.02041 0.02066 Eigenvalues --- 0.02129 0.02145 0.02152 0.02164 0.02175 Eigenvalues --- 0.02190 0.02194 0.02204 0.02226 0.02232 Eigenvalues --- 0.02237 0.02261 0.02267 0.02285 0.02447 Eigenvalues --- 0.02504 0.02653 0.03004 0.03176 0.03866 Eigenvalues --- 0.04850 0.04916 0.05316 0.05569 0.05619 Eigenvalues --- 0.05687 0.05871 0.06163 0.06460 0.06807 Eigenvalues --- 0.07319 0.08018 0.09136 0.09323 0.12303 Eigenvalues --- 0.13526 0.14597 0.15197 0.15961 0.15984 Eigenvalues --- 0.16000 0.16005 0.16015 0.16018 0.16061 Eigenvalues --- 0.16071 0.16120 0.16531 0.16788 0.17394 Eigenvalues --- 0.18041 0.18764 0.19991 0.21058 0.22183 Eigenvalues --- 0.22626 0.22777 0.23065 0.23717 0.24161 Eigenvalues --- 0.24176 0.24331 0.24737 0.24964 0.25112 Eigenvalues --- 0.25129 0.25834 0.25893 0.26618 0.27261 Eigenvalues --- 0.28023 0.28649 0.29443 0.30483 0.31635 Eigenvalues --- 0.32471 0.33363 0.34318 0.34452 0.34521 Eigenvalues --- 0.34561 0.34671 0.34877 0.34910 0.35354 Eigenvalues --- 0.35423 0.35470 0.35499 0.35525 0.35550 Eigenvalues --- 0.35580 0.35687 0.36004 0.36176 0.36410 Eigenvalues --- 0.38558 0.41146 0.41453 0.42288 0.42802 Eigenvalues --- 0.43027 0.43983 0.44592 0.45608 0.46428 Eigenvalues --- 0.46938 0.47095 0.47229 0.47615 0.48070 Eigenvalues --- 0.48375 0.49168 0.49829 0.50902 0.52077 Eigenvalues --- 0.53253 0.55099 0.56065 0.56891 0.61063 Eigenvalues --- 0.63773 0.67866 1.26888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.04811513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20868 0.79132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 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1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 -0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 0.00000 0.00000 -0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07394 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92769 0.00000 0.00001 -0.00001 0.00001 1.92770 D64 -1.24523 0.00000 0.00001 -0.00001 0.00001 -1.24522 D65 -2.17224 0.00000 0.00001 -0.00001 0.00001 -2.17223 D66 0.93802 0.00000 0.00001 -0.00001 0.00001 0.93802 D67 -0.11002 0.00000 0.00001 -0.00001 0.00001 -0.11002 D68 3.00024 0.00000 0.00001 -0.00001 0.00001 3.00024 D69 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14118 -0.00000 0.00000 -0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 -0.00000 0.00000 0.00000 0.00001 3.13895 D87 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 0.00000 0.00004 0.00000 0.00004 -3.11815 D90 0.02375 0.00000 0.00004 0.00000 0.00004 0.02379 D91 0.02249 0.00000 0.00004 0.00000 0.00004 0.02253 D92 -3.11876 0.00000 0.00004 0.00000 0.00004 -3.11871 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00001 0.00000 0.00001 0.00233 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00000 0.00000 0.00001 -3.13961 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00054 D107 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000030 0.000004 NO Predicted change in Energy=-2.079157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714514 2.562702 2 9 0 -3.569188 -1.142758 1.731910 3 9 0 -7.010344 -1.112180 -1.438201 4 8 0 -0.873557 0.290265 -1.258483 5 7 0 -2.130710 2.040711 0.730742 6 7 0 1.550275 -1.017724 0.229862 7 7 0 -1.823372 2.743138 -0.382152 8 7 0 -3.484778 3.761559 0.751141 9 7 0 8.660955 0.929684 -1.670677 10 6 0 -1.561302 -0.209817 -0.138801 11 6 0 -0.886715 -1.562266 0.256177 12 6 0 -1.438143 0.801593 1.025627 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805312 -2.513702 -0.940730 15 6 0 0.478423 -1.383337 0.866210 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519362 -0.242486 -1.770090 18 6 0 2.652168 -0.968560 1.055228 19 6 0 -5.304170 -1.134880 0.170777 20 6 0 -4.851002 -0.456610 -2.113592 21 6 0 -3.122142 2.659648 1.390294 22 6 0 2.404218 -1.316042 2.361014 23 6 0 -5.722417 -0.899783 -1.130727 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665694 3.762723 -0.326441 26 6 0 5.113814 -0.522505 1.273530 27 6 0 4.033856 -0.212279 -0.863923 28 6 0 6.325767 -0.139234 0.723641 29 6 0 5.240861 0.172620 -1.425708 30 6 0 6.396814 0.211583 -0.633211 31 6 0 7.644686 0.607353 -1.205050 32 1 0 -1.527031 -2.012004 1.020957 33 1 0 -0.380152 1.026615 1.182497 34 1 0 -1.859324 0.401283 1.947617 35 1 0 -0.152187 -2.100522 -1.710745 36 1 0 -1.796842 -2.677967 -1.370239 37 1 0 -0.403922 -3.479716 -0.623552 38 1 0 -1.072259 1.245527 -1.315179 39 1 0 -2.815622 0.095714 -2.522177 40 1 0 -5.989075 -1.482681 0.934835 41 1 0 -5.210876 -0.286123 -3.121965 42 1 0 -3.535535 2.282947 2.315539 43 1 0 3.087329 -1.361051 3.197087 44 1 0 -2.679998 4.529050 -1.089435 45 1 0 5.080909 -0.791545 2.323995 46 1 0 3.135411 -0.243956 -1.469672 47 1 0 7.219385 -0.110165 1.337836 48 1 0 5.294566 0.443849 -2.474749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075920 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130650 4.811919 7 N 5.930668 4.755767 6.548542 2.772488 1.351441 8 N 7.156481 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862698 15.805469 9.564815 11.111311 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672595 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081851 6.380765 2.822739 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229514 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660117 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136315 4.661205 21 C 5.959277 3.843806 6.111071 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140505 5.872917 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641546 11.141221 5.201008 6.619002 25 C 7.072801 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717187 12.437701 6.551359 7.703754 27 C 4.977178 8.087670 11.095673 4.948831 6.754317 28 C 6.077504 9.996689 13.545184 7.479542 8.732939 29 C 6.294681 9.450806 12.318396 6.117836 7.904436 30 C 6.767070 10.331952 13.496379 7.297634 8.827500 31 C 8.191640 11.723463 14.757406 8.524311 10.067780 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313921 6.347231 3.356059 2.059650 35 H 4.384976 4.944197 6.934365 2.537869 5.198579 36 H 4.784385 3.888625 5.443978 3.110522 5.176052 37 H 3.821408 4.585682 7.064961 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866813 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186079 6.699462 44 H 8.005962 6.396879 7.120184 4.610760 3.131548 45 H 4.433125 8.677447 12.667095 7.032789 7.909967 46 H 4.909745 7.483958 10.182885 4.049917 6.147647 47 H 6.775523 10.845038 14.532570 8.508639 9.613486 48 H 7.118557 9.938784 12.446142 6.288770 8.243777 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613554 10.717742 12.704469 0.000000 10 C 3.235821 2.974532 4.501509 10.399021 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588008 2.428959 3.609080 10.453623 1.547259 13 C 4.676163 3.424827 4.416698 11.841525 1.535095 14 C 3.026058 5.383570 7.029998 10.099502 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525228 4.317761 4.702992 12.939789 2.577683 17 C 5.504727 3.703607 4.731826 12.236992 2.548759 18 C 1.377612 5.989426 7.754263 6.865815 4.444629 19 C 6.855701 5.240297 5.255675 14.236505 3.867899 20 C 6.839808 4.733161 5.278846 13.590105 3.844845 21 C 6.058148 2.198941 1.324473 12.296491 3.606686 22 C 2.315172 6.471045 7.940655 7.774611 4.816447 23 C 7.399808 5.388302 5.502414 14.509303 4.332995 24 C 2.454826 6.710392 8.605258 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752703 4.127464 26 C 3.746104 7.844122 9.620908 4.833157 6.830053 27 C 2.830774 6.578275 8.656193 4.833733 5.641950 28 C 4.880664 8.714316 10.557639 3.511189 7.934396 29 C 4.216427 7.589464 9.682765 3.511438 6.933384 30 C 5.073956 8.604839 10.590781 2.591975 7.984587 31 C 6.468516 9.740783 11.732036 1.163403 9.303487 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159891 9.481118 2.160950 34 H 4.073036 3.303544 3.919835 11.137662 2.194402 35 H 2.799426 5.293303 7.178512 9.319615 2.833969 36 H 4.064471 5.510481 6.986907 11.066658 2.768336 37 H 3.257086 6.387254 7.988586 10.134657 3.502392 38 H 3.793039 1.917693 4.052202 9.744824 1.934180 39 H 5.279633 3.545860 4.959919 11.538300 2.710563 40 H 7.586499 6.078247 5.814404 15.074202 4.730544 41 H 7.581764 5.306429 5.862090 14.000432 4.714285 42 H 6.411703 3.228129 2.153186 12.902542 4.016870 43 H 3.359291 7.332824 8.684261 7.746476 5.836374 44 H 7.099469 2.103222 2.150451 11.912619 4.961053 45 H 4.111195 8.215005 9.827289 5.633539 7.107935 46 H 2.449447 5.890243 8.050035 5.652385 4.881752 47 H 5.847228 9.636967 11.397963 3.494361 8.904541 48 H 4.844671 7.767285 9.924235 3.495017 7.272335 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585998 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583403 7.054601 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174339 6.689008 8.337948 6.625999 4.732208 27 C 5.223897 5.877168 7.086931 5.359103 4.123814 28 C 7.366372 7.826535 9.445905 7.698085 5.979929 29 C 6.586787 7.142391 8.357134 6.633833 5.509511 30 C 7.548997 8.030343 9.460028 7.706644 6.310261 31 C 8.923409 9.354755 10.760556 9.011843 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943598 6.408217 5.626193 43 H 4.947976 5.465544 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982585 45 H 6.362579 6.835341 8.594934 6.947795 4.863973 46 H 4.570995 5.313858 6.256689 4.578300 3.716736 47 H 8.305868 8.711003 10.422563 8.681279 6.876334 48 H 7.049162 7.596709 8.616369 6.950455 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827798 4.543888 4.997723 22 C 6.662685 7.301188 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809830 1.470284 9.276089 9.178011 25 C 4.912315 4.342185 7.250772 5.585275 5.076638 26 C 9.127112 9.158262 2.511240 10.494068 10.524946 27 C 8.141645 7.607440 2.482774 9.440367 8.975637 28 C 10.326691 10.156570 3.780616 11.685564 11.535630 29 C 9.463124 8.776812 3.762801 10.745046 10.134832 30 C 10.483377 9.991458 4.273867 11.805609 11.364479 31 C 11.830070 11.210596 5.702420 13.137776 12.573769 32 H 2.737820 3.858824 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893270 4.122076 4.798581 4.169403 5.116594 35 H 4.550983 3.846256 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130036 3.849011 37 H 4.528145 4.636827 4.296963 5.490140 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803169 7.102699 4.405635 5.371482 43 H 7.581471 8.341008 2.220580 8.923395 9.593666 44 H 5.798615 4.892380 7.953320 6.368244 5.533441 45 H 9.240210 9.540842 2.745885 10.611508 10.883345 46 H 7.392121 6.661551 2.670898 8.643573 8.015151 47 H 11.250892 11.180224 4.655769 12.619489 12.558925 48 H 9.811373 8.868648 4.630109 11.037409 10.191850 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078044 8.854814 0.000000 24 C 7.823624 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947033 0.000000 26 C 8.830103 3.025597 11.106156 1.403782 9.024623 27 C 8.033540 3.778126 9.784104 1.403217 7.808552 28 C 9.876293 4.409582 12.213756 2.425957 9.857703 29 C 9.168152 4.960033 11.019552 2.426841 8.752762 30 C 10.034846 5.219181 12.180247 2.803777 9.738263 31 C 11.263762 6.624105 13.452004 4.232348 10.818144 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824874 6.132031 4.664012 3.871290 34 H 2.646797 4.614964 5.108078 6.065508 4.137735 35 H 6.410640 4.871329 5.727622 4.901477 6.527760 36 H 6.153625 5.781522 4.316183 6.398550 6.582317 37 H 7.009714 4.634088 5.932930 5.355600 7.593207 38 H 3.677138 5.671148 5.124485 5.635213 3.138935 39 H 4.687765 7.285969 3.372922 7.434888 4.276761 40 H 5.058225 8.515229 2.162735 9.990025 6.336398 41 H 5.779348 9.439992 2.145526 9.850675 5.539500 42 H 1.081145 6.945174 5.175806 8.213260 3.150622 43 H 7.614990 1.080595 9.826209 2.948837 8.471458 44 H 3.136753 8.480564 6.223363 8.508584 1.081491 45 H 8.948328 2.727846 11.342780 2.165836 9.368886 46 H 7.467751 4.044524 8.888538 2.147345 7.142358 47 H 10.706157 5.068221 13.198770 3.408811 10.746342 48 H 9.523093 5.902198 11.179698 3.409988 8.887963 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708916 5.020573 6.821957 6.255224 7.063168 34 H 7.066288 6.558260 8.293731 7.864110 8.652195 35 H 6.255142 4.669638 7.192827 5.859470 7.028252 36 H 7.706666 6.350827 8.763919 7.593299 8.719445 37 H 6.541363 5.516139 7.632985 6.771011 7.737945 38 H 6.935045 5.329281 7.797765 6.404595 7.571075 39 H 8.812805 7.054077 9.703377 8.131118 9.404818 40 H 11.149475 10.261997 12.389704 11.594121 12.599188 41 H 11.223880 9.516789 12.161595 10.598422 11.881923 42 H 9.152463 8.580839 10.278442 9.771158 10.565852 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583596 8.222341 10.304558 9.046081 10.061669 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382970 3.251866 0.000000 34 H 10.015387 2.606352 1.778875 0.000000 35 H 8.269192 3.059450 4.266357 4.749417 0.000000 36 H 9.998153 2.496823 4.716715 4.527013 1.776029 37 H 9.045572 2.473855 4.854832 4.877628 1.774130 38 H 8.740968 4.034335 2.601022 3.460932 3.492714 39 H 10.555313 4.319345 4.530198 4.581150 3.546232 40 H 13.958037 4.494155 6.149628 4.650795 6.438174 41 H 13.028367 5.806306 6.602088 6.116052 5.556431 42 H 11.840587 4.914939 3.580307 2.546705 6.846372 43 H 6.634978 5.143113 4.667221 5.397812 5.926897 44 H 11.045007 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844874 5.867871 7.052044 6.736308 46 H 4.596554 5.573832 4.583398 6.086179 3.783286 47 H 2.676188 8.956406 7.685659 9.113526 8.221644 48 H 2.676179 8.048936 6.776244 8.410545 6.060086 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187039 4.508445 5.357775 4.701718 43 H 6.815414 5.592393 6.667606 8.347274 9.354875 44 H 7.266355 8.338939 3.662965 4.661074 7.154619 45 H 8.031775 6.782158 7.433352 9.307406 11.178192 46 H 5.501038 4.869594 4.466197 6.052928 9.516950 47 H 9.758055 8.562460 8.810661 10.753764 13.285692 48 H 7.826477 7.161987 6.521024 8.117795 11.943924 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610399 0.000000 44 H 5.807100 4.167826 9.291375 0.000000 45 H 11.654817 9.148534 2.249664 10.009591 0.000000 46 H 8.508370 8.075554 4.798839 7.532938 4.298456 47 H 13.207277 11.061247 4.700576 11.198739 2.451503 48 H 10.550642 10.212728 6.348172 9.066511 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012777437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2307 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3446 3171. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000462 -0.000003164 -0.000002133 2 9 0.000000308 -0.000002319 -0.000000749 3 9 -0.000000166 0.000001415 -0.000000214 4 8 -0.000000215 0.000001462 0.000000600 5 7 -0.000000119 -0.000000943 0.000003001 6 7 0.000000093 -0.000000249 -0.000001389 7 7 -0.000000121 0.000000351 0.000003738 8 7 -0.000000097 -0.000001176 0.000005389 9 7 -0.000000277 0.000002433 -0.000000032 10 6 -0.000000006 0.000000062 0.000000095 11 6 0.000000091 -0.000000361 -0.000001681 12 6 0.000000123 -0.000001366 0.000001312 13 6 -0.000000071 0.000000418 -0.000000033 14 6 -0.000000016 0.000001085 -0.000002868 15 6 0.000000153 -0.000001060 -0.000001610 16 6 0.000000110 -0.000000772 -0.000000449 17 6 -0.000000224 0.000001985 0.000000381 18 6 0.000000236 -0.000001199 -0.000001439 19 6 0.000000093 -0.000000484 -0.000000475 20 6 -0.000000292 0.000002348 0.000000269 21 6 0.000000112 -0.000001914 0.000003861 22 6 0.000000388 -0.000002803 -0.000001853 23 6 -0.000000140 0.000001100 -0.000000152 24 6 0.000000114 -0.000000432 -0.000001208 25 6 -0.000000185 0.000000242 0.000005048 26 6 0.000000150 -0.000001353 -0.000001288 27 6 -0.000000085 0.000001222 -0.000000736 28 6 0.000000112 -0.000000625 -0.000000931 29 6 -0.000000270 0.000001947 -0.000000439 30 6 -0.000000101 0.000001072 -0.000000644 31 6 -0.000000228 0.000001807 -0.000000243 32 1 0.000000257 -0.000001351 -0.000002131 33 1 0.000000122 -0.000001491 0.000001439 34 1 0.000000272 -0.000002498 0.000000868 35 1 -0.000000161 0.000002070 -0.000002438 36 1 -0.000000068 0.000001579 -0.000002905 37 1 0.000000067 0.000000726 -0.000004104 38 1 -0.000000247 0.000001554 0.000001794 39 1 -0.000000377 0.000002944 0.000000655 40 1 0.000000204 -0.000001455 -0.000000824 41 1 -0.000000456 0.000003573 0.000000527 42 1 0.000000253 -0.000003005 0.000003386 43 1 0.000000530 -0.000003811 -0.000002017 44 1 -0.000000377 0.000001211 0.000006063 45 1 0.000000400 -0.000002628 -0.000001604 46 1 -0.000000192 0.000001920 -0.000000641 47 1 0.000000218 -0.000001322 -0.000001080 48 1 -0.000000376 0.000003256 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 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 23 24 25 26 27 28 112 DE= -8.05D-11 DEPred=-2.08D-11 R= 3.87D+00 Trust test= 3.87D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00251 0.00298 0.00367 0.00451 Eigenvalues --- 0.00525 0.01004 0.01127 0.01407 0.01502 Eigenvalues --- 0.01794 0.01856 0.01975 0.02042 0.02068 Eigenvalues --- 0.02129 0.02145 0.02151 0.02166 0.02175 Eigenvalues --- 0.02189 0.02195 0.02203 0.02228 0.02233 Eigenvalues --- 0.02238 0.02261 0.02268 0.02284 0.02451 Eigenvalues --- 0.02505 0.02649 0.02974 0.03026 0.03883 Eigenvalues --- 0.04850 0.04924 0.05374 0.05590 0.05634 Eigenvalues --- 0.05692 0.05894 0.06158 0.06454 0.06857 Eigenvalues --- 0.07332 0.08077 0.09103 0.09315 0.12240 Eigenvalues --- 0.13556 0.14302 0.15156 0.15955 0.15989 Eigenvalues --- 0.16002 0.16004 0.16016 0.16018 0.16047 Eigenvalues --- 0.16075 0.16119 0.16494 0.16900 0.17390 Eigenvalues --- 0.17998 0.18758 0.20123 0.20980 0.22156 Eigenvalues --- 0.22629 0.22685 0.23126 0.23670 0.24043 Eigenvalues --- 0.24166 0.24308 0.24711 0.24962 0.25104 Eigenvalues --- 0.25125 0.25852 0.25912 0.26651 0.27289 Eigenvalues --- 0.28105 0.28737 0.29445 0.30634 0.31654 Eigenvalues --- 0.32531 0.33632 0.33812 0.34445 0.34513 Eigenvalues --- 0.34540 0.34670 0.34913 0.34944 0.35353 Eigenvalues --- 0.35426 0.35463 0.35476 0.35511 0.35557 Eigenvalues --- 0.35561 0.35632 0.35950 0.36178 0.36436 Eigenvalues --- 0.38372 0.41176 0.41440 0.42332 0.42842 Eigenvalues --- 0.43029 0.44106 0.44605 0.45359 0.46420 Eigenvalues --- 0.46536 0.47075 0.47158 0.47608 0.48090 Eigenvalues --- 0.48210 0.48754 0.49818 0.50820 0.51997 Eigenvalues --- 0.53169 0.54495 0.55950 0.56749 0.61376 Eigenvalues --- 0.63721 0.67733 1.27046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.11187391D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64726 0.35274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 -0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 0.00000 1.89054 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.645095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714521 2.562698 2 9 0 -3.569187 -1.142760 1.731910 3 9 0 -7.010346 -1.112176 -1.438198 4 8 0 -0.873558 0.290265 -1.258485 5 7 0 -2.130709 2.040710 0.730743 6 7 0 1.550275 -1.017725 0.229860 7 7 0 -1.823371 2.743137 -0.382150 8 7 0 -3.484774 3.761559 0.751147 9 7 0 8.660955 0.929687 -1.670673 10 6 0 -1.561302 -0.209818 -0.138802 11 6 0 -0.886715 -1.562268 0.256174 12 6 0 -1.438142 0.801591 1.025627 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805313 -2.513702 -0.940735 15 6 0 0.478422 -1.383340 0.866207 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242484 -1.770089 18 6 0 2.652167 -0.968562 1.055227 19 6 0 -5.304171 -1.134879 0.170778 20 6 0 -4.851004 -0.456607 -2.113590 21 6 0 -3.122138 2.659648 1.390299 22 6 0 2.404217 -1.316047 2.361012 23 6 0 -5.722418 -0.899780 -1.130725 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665691 3.762723 -0.326437 26 6 0 5.113810 -0.522488 1.273534 27 6 0 4.033859 -0.212295 -0.863927 28 6 0 6.325762 -0.139217 0.723646 29 6 0 5.240865 0.172605 -1.425712 30 6 0 6.396814 0.211584 -0.633210 31 6 0 7.644686 0.607354 -1.205048 32 1 0 -1.527032 -2.012007 1.020953 33 1 0 -0.380150 1.026612 1.182496 34 1 0 -1.859322 0.401280 1.947616 35 1 0 -0.152187 -2.100521 -1.710750 36 1 0 -1.796843 -2.677965 -1.370244 37 1 0 -0.403924 -3.479716 -0.623558 38 1 0 -1.072259 1.245527 -1.315179 39 1 0 -2.815624 0.095716 -2.522177 40 1 0 -5.989075 -1.482680 0.934837 41 1 0 -5.210879 -0.286118 -3.121963 42 1 0 -3.535529 2.282946 2.315544 43 1 0 3.087329 -1.361060 3.197085 44 1 0 -2.679996 4.529052 -1.089430 45 1 0 5.080901 -0.791514 2.324003 46 1 0 3.135418 -0.243984 -1.469680 47 1 0 7.219377 -0.110134 1.337846 48 1 0 5.294573 0.443822 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075920 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130651 4.811917 7 N 5.930669 4.755767 6.548541 2.772487 1.351441 8 N 7.156481 5.002136 6.401264 4.786120 2.189802 9 N 9.352683 12.862697 15.805471 9.564816 11.111308 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672595 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400982 5.660115 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959277 3.843807 6.111072 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140506 5.872916 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641544 11.141221 5.201009 6.619000 25 C 7.072802 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717183 12.437699 6.551356 7.703742 27 C 4.977178 8.087672 11.095676 4.948837 6.754325 28 C 6.077503 9.996685 13.545183 7.479540 8.732928 29 C 6.294682 9.450808 12.318400 6.117841 7.904443 30 C 6.767070 10.331951 13.496380 7.297635 8.827498 31 C 8.191640 11.723462 14.757408 8.524312 10.067777 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270995 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347230 3.356059 2.059650 35 H 4.384975 4.944198 6.934367 2.537869 5.198579 36 H 4.784384 3.888627 5.443980 3.110520 5.176052 37 H 3.821407 4.585683 7.064962 3.851811 5.940625 38 H 5.208256 4.606876 6.390209 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866812 3.475229 6.139363 4.881654 2.131617 43 H 2.446111 6.819354 11.113542 6.186081 6.699462 44 H 8.005962 6.396879 7.120184 4.610760 3.131548 45 H 4.433125 8.677440 12.667092 7.032784 7.909948 46 H 4.909745 7.483963 10.182891 4.049928 6.147665 47 H 6.775523 10.845032 14.532567 8.508634 9.613470 48 H 7.118557 9.938788 12.446148 6.288779 8.243790 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961681 2.254286 0.000000 9 N 7.613555 10.717741 12.704465 0.000000 10 C 3.235821 2.974532 4.501509 10.399021 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453621 1.547259 13 C 4.676163 3.424826 4.416699 11.841525 1.535095 14 C 3.026059 5.383569 7.029998 10.099503 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702994 12.939790 2.577683 17 C 5.504728 3.703607 4.731828 12.236994 2.548759 18 C 1.377612 5.989424 7.754260 6.865815 4.444628 19 C 6.855701 5.240297 5.255677 14.236506 3.867899 20 C 6.839808 4.733161 5.278848 13.590107 3.844845 21 C 6.058146 2.198941 1.324473 12.296487 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816447 23 C 7.399809 5.388301 5.502416 14.509305 4.332995 24 C 2.454827 6.710390 8.605254 5.395751 5.557499 25 C 6.398165 1.323693 1.353545 11.752701 4.127464 26 C 3.746104 7.844110 9.620893 4.833157 6.830049 27 C 2.830774 6.578285 8.656201 4.833733 5.641954 28 C 4.880664 8.714305 10.557624 3.511189 7.934393 29 C 4.216428 7.589472 9.682772 3.511438 6.933387 30 C 5.073957 8.604838 10.590777 2.591975 7.984587 31 C 6.468516 9.740782 11.732032 1.163403 9.303487 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481115 2.160950 34 H 4.073034 3.303543 3.919835 11.137659 2.194401 35 H 2.799426 5.293303 7.178513 9.319616 2.833969 36 H 4.064472 5.510480 6.986908 11.066659 2.768336 37 H 3.257087 6.387254 7.988587 10.134659 3.502392 38 H 3.793039 1.917693 4.052203 9.744824 1.934180 39 H 5.279634 3.545859 4.959921 11.538303 2.710562 40 H 7.586499 6.078246 5.814406 15.074202 4.730544 41 H 7.581765 5.306428 5.862092 14.000436 4.714285 42 H 6.411700 3.228129 2.153186 12.902537 4.016871 43 H 3.359291 7.332825 8.684259 7.746476 5.836375 44 H 7.099468 2.103222 2.150451 11.912617 4.961053 45 H 4.111195 8.214986 9.827264 5.633538 7.107928 46 H 2.449447 5.890263 8.050055 5.652385 4.881760 47 H 5.847228 9.636951 11.397941 3.494361 8.904536 48 H 4.844671 7.767301 9.924251 3.495017 7.272341 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439160 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583401 7.054601 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688999 8.337945 6.626004 4.732209 27 C 5.223898 5.877174 7.086935 5.359100 4.123814 28 C 7.366372 7.826526 9.445902 7.698089 5.979929 29 C 6.586787 7.142396 8.357138 6.633831 5.509511 30 C 7.548997 8.030341 9.460029 7.706645 6.310261 31 C 8.923410 9.354753 10.760557 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787251 3.751533 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408218 5.626192 43 H 4.947976 5.465544 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835326 8.594929 6.947802 4.863973 46 H 4.570996 5.313872 6.256696 4.578292 3.716736 47 H 8.305868 8.710991 10.422559 8.681285 6.876334 48 H 7.049163 7.596718 8.616375 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826228 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309085 6.827795 4.543889 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276088 9.178012 25 C 4.912316 4.342186 7.250770 5.585276 5.076638 26 C 9.127109 9.158260 2.511240 10.494065 10.524944 27 C 8.141648 7.607445 2.482774 9.440370 8.975641 28 C 10.326688 10.156569 3.780616 11.685561 11.535629 29 C 9.463127 8.776816 3.762801 10.745049 10.134836 30 C 10.483377 9.991459 4.273868 11.805609 11.364481 31 C 11.830070 11.210598 5.702421 13.137776 12.573772 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636828 4.296965 5.490141 5.579956 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715226 4.803171 7.102696 4.405637 5.371485 43 H 7.581470 8.341008 2.220580 8.923393 9.593666 44 H 5.798616 4.892381 7.953318 6.368244 5.533441 45 H 9.240205 9.540837 2.745886 10.611503 10.883342 46 H 7.392127 6.661559 2.670899 8.643579 8.015158 47 H 11.250887 11.180221 4.655769 12.619485 12.558923 48 H 9.811378 8.868655 4.630109 11.037414 10.191856 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078046 8.854813 0.000000 24 C 7.823620 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947030 0.000000 26 C 8.830088 3.025597 11.106154 1.403782 9.024609 27 C 8.033548 3.778126 9.784108 1.403217 7.808562 28 C 9.876279 4.409582 12.213755 2.425957 9.857690 29 C 9.168158 4.960033 11.019556 2.426841 8.752771 30 C 10.034842 5.219181 12.180248 2.803777 9.738260 31 C 11.263758 6.624105 13.452006 4.232348 10.818142 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198200 3.824873 6.132031 4.664009 3.871289 34 H 2.646796 4.614962 5.108078 6.065505 4.137734 35 H 6.410641 4.871329 5.727625 4.901478 6.527760 36 H 6.153626 5.781522 4.316185 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355602 7.593207 38 H 3.677139 5.671149 5.124485 5.635213 3.138935 39 H 4.687767 7.285969 3.372922 7.434889 4.276762 40 H 5.058226 8.515227 2.162735 9.990024 6.336398 41 H 5.779350 9.439993 2.145526 9.850676 5.539500 42 H 1.081145 6.945171 5.175809 8.213255 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471458 44 H 3.136753 8.480563 6.223364 8.508582 1.081491 45 H 8.948305 2.727845 11.342776 2.165836 9.368863 46 H 7.467769 4.044524 8.888545 2.147345 7.142379 47 H 10.706138 5.068221 13.198767 3.408811 10.746322 48 H 9.523106 5.902198 11.179704 3.409988 8.887980 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708904 5.020579 6.821947 6.255229 7.063165 34 H 7.066279 6.558264 8.293723 7.864114 8.652192 35 H 6.255146 4.669634 7.192831 5.859467 7.028253 36 H 7.706670 6.350825 8.763922 7.593297 8.719446 37 H 6.541371 5.516134 7.632992 6.771007 7.737947 38 H 6.935039 5.329289 7.797759 6.404602 7.571075 39 H 8.812804 7.054083 9.703376 8.131123 9.404820 40 H 11.149472 10.262000 12.389701 11.594124 12.599188 41 H 11.223879 9.516793 12.161594 10.598427 11.881925 42 H 9.152448 8.580845 10.278428 9.771163 10.565847 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583583 8.222352 10.304546 9.046091 10.061667 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382967 3.251867 0.000000 34 H 10.015384 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877628 1.774130 38 H 8.740969 4.034335 2.601023 3.460932 3.492713 39 H 10.555316 4.319345 4.530198 4.581150 3.546233 40 H 13.958037 4.494155 6.149627 4.650794 6.438176 41 H 13.028370 5.806305 6.602088 6.116052 5.556433 42 H 11.840582 4.914941 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667221 5.397811 5.926897 44 H 11.045005 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867853 7.052029 6.736315 46 H 4.596554 5.573832 4.583413 6.086190 3.783277 47 H 2.676188 8.956406 7.685645 9.113514 8.221650 48 H 2.676179 8.048936 6.776253 8.410552 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357777 4.701721 43 H 6.815414 5.592393 6.667608 8.347275 9.354873 44 H 7.266355 8.338939 3.662965 4.661075 7.154619 45 H 8.031782 6.782171 7.433341 9.307402 11.178187 46 H 5.501032 4.869581 4.466214 6.052937 9.516955 47 H 9.758060 8.562471 8.810652 10.753762 13.285688 48 H 7.826473 7.161979 6.521035 8.117802 11.943928 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654815 9.148510 2.249663 10.009569 0.000000 46 H 8.508378 8.075570 4.798840 7.532961 4.298456 47 H 13.207276 11.061227 4.700576 11.198719 2.451503 48 H 10.550650 10.212739 6.348173 9.066531 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012621259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3523. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3523. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000476 -0.000003131 -0.000002155 2 9 0.000000304 -0.000002324 -0.000000751 3 9 -0.000000191 0.000001410 -0.000000225 4 8 -0.000000215 0.000001514 0.000000627 5 7 -0.000000213 -0.000000800 0.000002980 6 7 0.000000064 -0.000000224 -0.000001409 7 7 -0.000000188 0.000000278 0.000003877 8 7 -0.000000290 -0.000001135 0.000005540 9 7 -0.000000211 0.000002458 -0.000000065 10 6 -0.000000073 0.000000089 0.000000083 11 6 0.000000119 -0.000000384 -0.000001683 12 6 0.000000111 -0.000001335 0.000001331 13 6 -0.000000105 0.000000398 -0.000000020 14 6 -0.000000028 0.000001094 -0.000002857 15 6 0.000000076 -0.000001102 -0.000001597 16 6 0.000000186 -0.000000728 -0.000000538 17 6 -0.000000174 0.000001975 0.000000458 18 6 0.000000364 -0.000001202 -0.000001402 19 6 0.000000097 -0.000000496 -0.000000435 20 6 -0.000000254 0.000002365 0.000000232 21 6 0.000000294 -0.000002126 0.000003846 22 6 0.000000384 -0.000002805 -0.000001849 23 6 -0.000000161 0.000001088 -0.000000136 24 6 0.000000110 -0.000000409 -0.000001293 25 6 0.000000017 0.000000244 0.000004833 26 6 0.000000058 -0.000001400 -0.000001250 27 6 -0.000000055 0.000001228 -0.000000663 28 6 0.000000163 -0.000000636 -0.000000926 29 6 -0.000000323 0.000001957 -0.000000424 30 6 -0.000000066 0.000001105 -0.000000755 31 6 -0.000000344 0.000001763 -0.000000174 32 1 0.000000260 -0.000001340 -0.000002144 33 1 0.000000114 -0.000001508 0.000001436 34 1 0.000000294 -0.000002490 0.000000850 35 1 -0.000000163 0.000002063 -0.000002440 36 1 -0.000000057 0.000001576 -0.000002904 37 1 0.000000069 0.000000723 -0.000004106 38 1 -0.000000245 0.000001499 0.000001800 39 1 -0.000000402 0.000002941 0.000000649 40 1 0.000000196 -0.000001455 -0.000000823 41 1 -0.000000463 0.000003569 0.000000522 42 1 0.000000258 -0.000002967 0.000003340 43 1 0.000000534 -0.000003803 -0.000002028 44 1 -0.000000403 0.000001251 0.000006057 45 1 0.000000394 -0.000002659 -0.000001618 46 1 -0.000000180 0.000001947 -0.000000634 47 1 0.000000243 -0.000001349 -0.000001066 48 1 -0.000000379 0.000003274 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000042 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 113 DE= 8.87D-11 DEPred=-3.65D-12 R=-2.43D+01 Trust test=-2.43D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00057 0.00198 0.00318 0.00351 0.00500 Eigenvalues --- 0.00549 0.00997 0.01129 0.01414 0.01503 Eigenvalues --- 0.01795 0.01849 0.01978 0.02042 0.02067 Eigenvalues --- 0.02128 0.02145 0.02153 0.02164 0.02175 Eigenvalues --- 0.02189 0.02194 0.02203 0.02227 0.02232 Eigenvalues --- 0.02237 0.02261 0.02267 0.02283 0.02447 Eigenvalues --- 0.02504 0.02662 0.02972 0.03032 0.03881 Eigenvalues --- 0.04845 0.04922 0.05330 0.05568 0.05621 Eigenvalues --- 0.05686 0.05859 0.06167 0.06454 0.06800 Eigenvalues --- 0.07310 0.07998 0.09125 0.09320 0.12321 Eigenvalues --- 0.13542 0.14565 0.15215 0.15960 0.15987 Eigenvalues --- 0.15996 0.16005 0.16015 0.16016 0.16065 Eigenvalues --- 0.16078 0.16117 0.16509 0.16712 0.17390 Eigenvalues --- 0.18043 0.18751 0.19971 0.21086 0.22188 Eigenvalues --- 0.22641 0.22766 0.23071 0.23732 0.24126 Eigenvalues --- 0.24160 0.24322 0.24725 0.24963 0.25113 Eigenvalues --- 0.25129 0.25878 0.25885 0.26653 0.27284 Eigenvalues --- 0.28072 0.28698 0.29437 0.30626 0.31617 Eigenvalues --- 0.32419 0.33251 0.34180 0.34449 0.34517 Eigenvalues --- 0.34543 0.34671 0.34822 0.34923 0.35367 Eigenvalues --- 0.35423 0.35468 0.35499 0.35513 0.35553 Eigenvalues --- 0.35572 0.35661 0.35890 0.36190 0.36400 Eigenvalues --- 0.38315 0.41068 0.41442 0.42293 0.42784 Eigenvalues --- 0.42982 0.43885 0.44489 0.45579 0.46396 Eigenvalues --- 0.46837 0.47071 0.47295 0.47609 0.48091 Eigenvalues --- 0.48568 0.49291 0.49609 0.50728 0.51963 Eigenvalues --- 0.53270 0.54624 0.55910 0.56806 0.61297 Eigenvalues --- 0.63581 0.67800 1.26785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.89677309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44208 0.55792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.256959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714512 2.562701 2 9 0 -3.569187 -1.142759 1.731909 3 9 0 -7.010343 -1.112182 -1.438201 4 8 0 -0.873558 0.290268 -1.258483 5 7 0 -2.130713 2.040711 0.730744 6 7 0 1.550276 -1.017723 0.229861 7 7 0 -1.823375 2.743140 -0.382149 8 7 0 -3.484782 3.761557 0.751147 9 7 0 8.660958 0.929677 -1.670677 10 6 0 -1.561302 -0.209815 -0.138801 11 6 0 -0.886715 -1.562265 0.256175 12 6 0 -1.438144 0.801593 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513699 -0.940733 15 6 0 0.478423 -1.383335 0.866208 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519363 -0.242485 -1.770090 18 6 0 2.652168 -0.968559 1.055228 19 6 0 -5.304170 -1.134882 0.170776 20 6 0 -4.851002 -0.456610 -2.113592 21 6 0 -3.122144 2.659647 1.390298 22 6 0 2.404218 -1.316039 2.361014 23 6 0 -5.722417 -0.899784 -1.130727 24 6 0 3.948876 -0.565543 0.491437 25 6 0 -2.665698 3.762723 -0.326436 26 6 0 5.113813 -0.522497 1.273531 27 6 0 4.033859 -0.212287 -0.863926 28 6 0 6.325766 -0.139229 0.723643 29 6 0 5.240865 0.172610 -1.425711 30 6 0 6.396816 0.211579 -0.633211 31 6 0 7.644689 0.607347 -1.205050 32 1 0 -1.527031 -2.012004 1.020955 33 1 0 -0.380153 1.026616 1.182497 34 1 0 -1.859323 0.401282 1.947617 35 1 0 -0.152185 -2.100518 -1.710748 36 1 0 -1.796841 -2.677964 -1.370242 37 1 0 -0.403921 -3.479713 -0.623555 38 1 0 -1.072261 1.245530 -1.315178 39 1 0 -2.815623 0.095716 -2.522177 40 1 0 -5.989074 -1.482684 0.934834 41 1 0 -5.210877 -0.286122 -3.121965 42 1 0 -3.535536 2.282943 2.315543 43 1 0 3.087329 -1.361049 3.197087 44 1 0 -2.680004 4.529052 -1.089430 45 1 0 5.080906 -0.791530 2.323998 46 1 0 3.135416 -0.243969 -1.469676 47 1 0 7.219383 -0.110154 1.337840 48 1 0 5.294571 0.443833 -2.474753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611010 4.273456 6.297563 0.000000 5 N 5.075918 3.634010 6.201279 2.932834 0.000000 6 N 2.562360 5.336730 8.722130 3.130652 4.811920 7 N 5.930666 4.755766 6.548541 2.772488 1.351441 8 N 7.156478 5.002134 6.401263 4.786120 2.189802 9 N 9.352683 12.862699 15.805471 9.564818 11.111317 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672593 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420111 2.919235 14 C 3.916174 4.081851 6.380765 2.822739 5.029233 15 C 1.749953 4.146138 7.839990 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738425 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400983 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959274 3.843805 6.111071 4.205489 1.342024 22 C 1.711993 6.008940 10.154287 5.140506 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641546 11.141221 5.201010 6.619005 25 C 7.072799 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717186 12.437700 6.551359 7.703753 27 C 4.977178 8.087672 11.095675 4.948836 6.754326 28 C 6.077503 9.996688 13.545185 7.479543 8.732939 29 C 6.294681 9.450808 12.318399 6.117841 7.904445 30 C 6.767070 10.331953 13.496381 7.297637 8.827505 31 C 8.191640 11.723464 14.757409 8.524314 10.067786 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313921 6.347231 3.356059 2.059650 35 H 4.384976 4.944198 6.934365 2.537869 5.198580 36 H 4.784385 3.888626 5.443979 3.110522 5.176052 37 H 3.821409 4.585682 7.064961 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866809 3.475226 6.139361 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186080 6.699461 44 H 8.005960 6.396878 7.120183 4.610761 3.131548 45 H 4.433125 8.677445 12.667094 7.032788 7.909962 46 H 4.909745 7.483961 10.182889 4.049924 6.147660 47 H 6.775523 10.845036 14.532570 8.508639 9.613484 48 H 7.118557 9.938788 12.446146 6.288777 8.243790 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961685 2.254287 0.000000 9 N 7.613555 10.717751 12.704478 0.000000 10 C 3.235822 2.974532 4.501509 10.399024 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588009 2.428959 3.609079 10.453627 1.547259 13 C 4.676164 3.424827 4.416698 11.841527 1.535095 14 C 3.026057 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702992 12.939791 2.577683 17 C 5.504728 3.703608 4.731827 12.236995 2.548759 18 C 1.377612 5.989427 7.754264 6.865815 4.444629 19 C 6.855701 5.240297 5.255675 14.236507 3.867899 20 C 6.839808 4.733161 5.278847 13.590108 3.844845 21 C 6.058149 2.198941 1.324473 12.296498 3.606686 22 C 2.315172 6.471044 7.940653 7.774611 4.816446 23 C 7.399809 5.388301 5.502415 14.509305 4.332995 24 C 2.454826 6.710396 8.605261 5.395751 5.557500 25 C 6.398169 1.323693 1.353546 11.752713 4.127464 26 C 3.746104 7.844121 9.620907 4.833157 6.830053 27 C 2.830774 6.578286 8.656203 4.833733 5.641954 28 C 4.880664 8.714317 10.557639 3.511189 7.934396 29 C 4.216427 7.589475 9.682777 3.511438 6.933388 30 C 5.073957 8.604846 10.590787 2.591975 7.984590 31 C 6.468516 9.740791 11.732044 1.163403 9.303489 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481122 2.160950 34 H 4.073037 3.303543 3.919835 11.137665 2.194401 35 H 2.799425 5.293304 7.178513 9.319613 2.833969 36 H 4.064470 5.510481 6.986908 11.066657 2.768336 37 H 3.257084 6.387255 7.988586 10.134654 3.502392 38 H 3.793041 1.917694 4.052203 9.744829 1.934180 39 H 5.279634 3.545860 4.959921 11.538304 2.710562 40 H 7.586499 6.078246 5.814403 15.074203 4.730544 41 H 7.581765 5.306429 5.862091 14.000436 4.714285 42 H 6.411703 3.228129 2.153186 12.902548 4.016870 43 H 3.359291 7.332824 8.684259 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912630 4.961054 45 H 4.111195 8.215000 9.827282 5.633539 7.107933 46 H 2.449447 5.890258 8.050051 5.652385 4.881758 47 H 5.847228 9.636966 11.397961 3.494361 8.904540 48 H 4.844671 7.767301 9.924252 3.495017 7.272340 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089160 2.798008 5.178683 6.532380 24 C 4.942847 5.583405 7.054602 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689007 8.337948 6.626000 4.732208 27 C 5.223898 5.877174 7.086934 5.359100 4.123814 28 C 7.366372 7.826535 9.445905 7.698085 5.979929 29 C 6.586787 7.142397 8.357138 6.633830 5.509511 30 C 7.548997 8.030347 9.460030 7.706643 6.310261 31 C 8.923410 9.354759 10.760558 9.011841 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608222 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835336 8.594933 6.947797 4.863973 46 H 4.570996 5.313868 6.256694 4.578295 3.716736 47 H 8.305868 8.711001 10.422563 8.681280 6.876334 48 H 7.049162 7.596717 8.616374 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827798 4.543888 4.997725 22 C 6.662684 7.301188 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809831 1.470284 9.276089 9.178012 25 C 4.912315 4.342185 7.250774 5.585274 5.076638 26 C 9.127111 9.158262 2.511239 10.494067 10.524946 27 C 8.141648 7.607444 2.482774 9.440369 8.975640 28 C 10.326691 10.156571 3.780616 11.685564 11.535631 29 C 9.463127 8.776816 3.762801 10.745048 10.134835 30 C 10.483378 9.991460 4.273867 11.805610 11.364481 31 C 11.830072 11.210599 5.702420 13.137778 12.573772 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632064 5.471891 5.749144 34 H 2.893271 4.122076 4.798581 4.169404 5.116594 35 H 4.550983 3.846257 4.098335 5.569159 4.994356 36 H 3.348038 3.009737 5.347771 4.130036 3.849011 37 H 4.528145 4.636827 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352776 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803170 7.102699 4.405635 5.371484 43 H 7.581470 8.341007 2.220580 8.923394 9.593666 44 H 5.798615 4.892381 7.953322 6.368243 5.533441 45 H 9.240208 9.540840 2.745885 10.611506 10.883344 46 H 7.392125 6.661556 2.670899 8.643577 8.015155 47 H 11.250891 11.180224 4.655769 12.619488 12.558926 48 H 9.811377 8.868654 4.630109 11.037413 10.191854 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823626 2.538609 9.812087 0.000000 25 C 2.091005 7.662915 5.632885 7.947037 0.000000 26 C 8.830100 3.025597 11.106155 1.403782 9.024622 27 C 8.033549 3.778126 9.784107 1.403217 7.808564 28 C 9.876292 4.409582 12.213757 2.425957 9.857704 29 C 9.168161 4.960033 11.019555 2.426841 8.752774 30 C 10.034851 5.219181 12.180249 2.803777 9.738270 31 C 11.263768 6.624105 13.452007 4.232348 10.818153 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664014 3.871289 34 H 2.646796 4.614962 5.108079 6.065509 4.137734 35 H 6.410640 4.871329 5.727623 4.901476 6.527761 36 H 6.153625 5.781522 4.316184 6.398549 6.582317 37 H 7.009713 4.634089 5.932930 5.355598 7.593208 38 H 3.677139 5.671149 5.124485 5.635216 3.138936 39 H 4.687767 7.285969 3.372922 7.434889 4.276762 40 H 5.058224 8.515228 2.162735 9.990025 6.336397 41 H 5.779349 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945172 5.175807 8.213261 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471457 44 H 3.136753 8.480564 6.223363 8.508589 1.081491 45 H 8.948321 2.727845 11.342779 2.165836 9.368880 46 H 7.467764 4.044524 8.888542 2.147345 7.142374 47 H 10.706154 5.068221 13.198770 3.408811 10.746340 48 H 9.523107 5.902198 11.179702 3.409988 8.887980 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708914 5.020580 6.821957 6.255231 7.063172 34 H 7.066286 6.558265 8.293730 7.864115 8.652197 35 H 6.255143 4.669635 7.192828 5.859467 7.028250 36 H 7.706667 6.350825 8.763919 7.593297 8.719443 37 H 6.541364 5.516134 7.632985 6.771006 7.737942 38 H 6.935045 5.329289 7.797766 6.404603 7.571080 39 H 8.812806 7.054081 9.703378 8.131122 9.404821 40 H 11.149474 10.261999 12.389704 11.594124 12.599189 41 H 11.223880 9.516792 12.161596 10.598425 11.881925 42 H 9.152460 8.580846 10.278440 9.771166 10.565856 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583596 8.222354 10.304561 9.046095 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382974 3.251867 0.000000 34 H 10.015389 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266357 4.749416 0.000000 36 H 9.998152 2.496823 4.716715 4.527014 1.776029 37 H 9.045568 2.473855 4.854832 4.877627 1.774130 38 H 8.740974 4.034335 2.601023 3.460932 3.492714 39 H 10.555317 4.319345 4.530198 4.581150 3.546232 40 H 13.958038 4.494155 6.149628 4.650795 6.438175 41 H 13.028370 5.806305 6.602088 6.116052 5.556431 42 H 11.840592 4.914939 3.580306 2.546705 6.846372 43 H 6.634978 5.143113 4.667220 5.397810 5.926897 44 H 11.045018 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844874 5.867865 7.052039 6.736310 46 H 4.596554 5.573832 4.583408 6.086186 3.783281 47 H 2.676188 8.956406 7.685657 9.113523 8.221646 48 H 2.676179 8.048936 6.776253 8.410552 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712193 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701718 43 H 6.815414 5.592394 6.667607 8.347274 9.354874 44 H 7.266355 8.338940 3.662966 4.661075 7.154618 45 H 8.031777 6.782162 7.433349 9.307405 11.178190 46 H 5.501034 4.869585 4.466209 6.052934 9.516953 47 H 9.758056 8.562462 8.810661 10.753765 13.285691 48 H 7.826473 7.161980 6.521034 8.117800 11.943928 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654816 9.148526 2.249663 10.009586 0.000000 46 H 8.508375 8.075566 4.798839 7.532956 4.298456 47 H 13.207278 11.061243 4.700576 11.198738 2.451503 48 H 10.550647 10.212740 6.348172 9.066531 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011892322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3299 2873. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003136 -0.000002085 2 9 0.000000318 -0.000002325 -0.000000731 3 9 -0.000000120 0.000001428 -0.000000203 4 8 -0.000000168 0.000001461 0.000000584 5 7 0.000000046 -0.000001168 0.000003049 6 7 0.000000121 -0.000000209 -0.000001361 7 7 -0.000000147 0.000000447 0.000003589 8 7 0.000000069 -0.000001199 0.000005190 9 7 -0.000000337 0.000002422 0.000000001 10 6 0.000000030 0.000000060 0.000000074 11 6 0.000000099 -0.000000377 -0.000001685 12 6 0.000000147 -0.000001419 0.000001293 13 6 -0.000000004 0.000000439 0.000000023 14 6 -0.000000020 0.000001088 -0.000002860 15 6 0.000000231 -0.000001076 -0.000001647 16 6 0.000000024 -0.000000807 -0.000000357 17 6 -0.000000318 0.000001997 0.000000240 18 6 0.000000153 -0.000001201 -0.000001461 19 6 0.000000060 -0.000000472 -0.000000533 20 6 -0.000000322 0.000002333 0.000000302 21 6 -0.000000055 -0.000001671 0.000003799 22 6 0.000000413 -0.000002824 -0.000001886 23 6 -0.000000116 0.000001101 -0.000000158 24 6 0.000000096 -0.000000458 -0.000001141 25 6 -0.000000357 0.000000315 0.000005255 26 6 0.000000201 -0.000001345 -0.000001300 27 6 -0.000000143 0.000001214 -0.000000733 28 6 0.000000084 -0.000000640 -0.000000910 29 6 -0.000000273 0.000001965 -0.000000482 30 6 -0.000000150 0.000001034 -0.000000534 31 6 -0.000000039 0.000001865 -0.000000344 32 1 0.000000231 -0.000001356 -0.000002119 33 1 0.000000151 -0.000001488 0.000001431 34 1 0.000000247 -0.000002519 0.000000908 35 1 -0.000000153 0.000002078 -0.000002444 36 1 -0.000000092 0.000001576 -0.000002916 37 1 0.000000067 0.000000726 -0.000004099 38 1 -0.000000271 0.000001565 0.000001827 39 1 -0.000000362 0.000002949 0.000000647 40 1 0.000000216 -0.000001450 -0.000000822 41 1 -0.000000440 0.000003571 0.000000543 42 1 0.000000239 -0.000003062 0.000003468 43 1 0.000000529 -0.000003815 -0.000002016 44 1 -0.000000360 0.000001148 0.000006102 45 1 0.000000388 -0.000002632 -0.000001608 46 1 -0.000000205 0.000001919 -0.000000652 47 1 0.000000207 -0.000001318 -0.000001093 48 1 -0.000000374 0.000003265 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000028 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 114 DE= -2.09D-11 DEPred=-3.26D-12 R= 6.42D+00 Trust test= 6.42D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00238 0.00303 0.00358 0.00502 Eigenvalues --- 0.00524 0.01003 0.01130 0.01404 0.01502 Eigenvalues --- 0.01795 0.01857 0.01977 0.02044 0.02067 Eigenvalues --- 0.02129 0.02145 0.02151 0.02166 0.02175 Eigenvalues --- 0.02189 0.02196 0.02203 0.02228 0.02233 Eigenvalues --- 0.02238 0.02261 0.02268 0.02284 0.02451 Eigenvalues --- 0.02505 0.02657 0.02926 0.03019 0.03888 Eigenvalues --- 0.04848 0.04924 0.05371 0.05589 0.05633 Eigenvalues --- 0.05692 0.05893 0.06145 0.06449 0.06843 Eigenvalues --- 0.07338 0.08105 0.09108 0.09314 0.12299 Eigenvalues --- 0.13591 0.14370 0.15140 0.15961 0.15988 Eigenvalues --- 0.16003 0.16005 0.16016 0.16020 0.16057 Eigenvalues --- 0.16076 0.16116 0.16506 0.16874 0.17370 Eigenvalues --- 0.17997 0.18770 0.20112 0.21013 0.22166 Eigenvalues --- 0.22634 0.22707 0.23131 0.23703 0.24071 Eigenvalues --- 0.24161 0.24311 0.24716 0.24964 0.25106 Eigenvalues --- 0.25131 0.25873 0.25903 0.26682 0.27309 Eigenvalues --- 0.28107 0.28738 0.29445 0.30700 0.31637 Eigenvalues --- 0.32505 0.33494 0.33853 0.34445 0.34512 Eigenvalues --- 0.34537 0.34671 0.34914 0.34967 0.35352 Eigenvalues --- 0.35426 0.35460 0.35477 0.35509 0.35556 Eigenvalues --- 0.35565 0.35633 0.35934 0.36183 0.36422 Eigenvalues --- 0.38100 0.41216 0.41445 0.42302 0.42816 Eigenvalues --- 0.43016 0.43978 0.44635 0.45357 0.46394 Eigenvalues --- 0.46527 0.47046 0.47152 0.47604 0.48085 Eigenvalues --- 0.48299 0.48780 0.49745 0.50635 0.52051 Eigenvalues --- 0.53176 0.54291 0.55873 0.56730 0.61413 Eigenvalues --- 0.63616 0.67627 1.27039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.25223119D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63310 0.36690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 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2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 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1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 -0.00000 0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 -0.00000 0.00000 -0.00000 2.08610 A65 2.07163 0.00000 -0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 -0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 -0.00000 0.00000 0.00000 2.11088 A73 2.07394 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11815 -0.00000 -0.00000 -0.00000 -0.00000 -3.11816 D90 0.02379 -0.00000 -0.00000 -0.00000 -0.00000 0.02378 D91 0.02253 -0.00000 -0.00000 -0.00000 -0.00000 0.02252 D92 -3.11872 -0.00000 -0.00000 -0.00000 -0.00000 -3.11872 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00233 0.00000 -0.00000 0.00000 -0.00000 0.00233 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D107 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000004 0.000004 NO Predicted change in Energy=-9.097465D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714520 2.562698 2 9 0 -3.569186 -1.142757 1.731911 3 9 0 -7.010346 -1.112177 -1.438195 4 8 0 -0.873559 0.290265 -1.258486 5 7 0 -2.130709 2.040711 0.730742 6 7 0 1.550275 -1.017724 0.229860 7 7 0 -1.823372 2.743138 -0.382153 8 7 0 -3.484775 3.761559 0.751146 9 7 0 8.660956 0.929687 -1.670672 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438141 0.801592 1.025625 13 6 0 -3.038210 -0.457605 -0.476237 14 6 0 -0.805312 -2.513702 -0.940735 15 6 0 0.478422 -1.383339 0.866207 16 6 0 -3.968980 -0.907487 0.461858 17 6 0 -3.519365 -0.242486 -1.770090 18 6 0 2.652167 -0.968562 1.055227 19 6 0 -5.304170 -1.134878 0.170780 20 6 0 -4.851005 -0.456609 -2.113589 21 6 0 -3.122138 2.659648 1.390297 22 6 0 2.404217 -1.316046 2.361012 23 6 0 -5.722419 -0.899781 -1.130723 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665693 3.762723 -0.326439 26 6 0 5.113811 -0.522494 1.273533 27 6 0 4.033858 -0.212288 -0.863925 28 6 0 6.325764 -0.139224 0.723646 29 6 0 5.240864 0.172611 -1.425709 30 6 0 6.396815 0.211584 -0.633209 31 6 0 7.644687 0.607355 -1.205046 32 1 0 -1.527032 -2.012006 1.020953 33 1 0 -0.380149 1.026613 1.182493 34 1 0 -1.859320 0.401282 1.947615 35 1 0 -0.152186 -2.100521 -1.710749 36 1 0 -1.796842 -2.677966 -1.370244 37 1 0 -0.403923 -3.479716 -0.623557 38 1 0 -1.072261 1.245526 -1.315182 39 1 0 -2.815625 0.095714 -2.522178 40 1 0 -5.989074 -1.482679 0.934839 41 1 0 -5.210880 -0.286122 -3.121963 42 1 0 -3.535528 2.282946 2.315543 43 1 0 3.087328 -1.361058 3.197085 44 1 0 -2.679999 4.529051 -1.089433 45 1 0 5.080903 -0.791526 2.324000 46 1 0 3.135416 -0.243973 -1.469677 47 1 0 7.219380 -0.110146 1.337844 48 1 0 5.294571 0.443834 -2.474752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611013 4.273456 6.297563 0.000000 5 N 5.075920 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811917 7 N 5.930670 4.755766 6.548540 2.772488 1.351441 8 N 7.156481 5.002133 6.401264 4.786121 2.189802 9 N 9.352683 12.862696 15.805472 9.564817 11.111308 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672595 2.969963 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081853 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400984 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959276 3.843805 6.111072 4.205489 1.342024 22 C 1.711993 6.008938 10.154287 5.140508 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641544 11.141221 5.201010 6.619000 25 C 7.072803 5.396002 6.623946 4.017266 2.090255 26 C 4.702403 8.717182 12.437700 6.551358 7.703746 27 C 4.977178 8.087671 11.095676 4.948836 6.754321 28 C 6.077503 9.996685 13.545184 7.479542 8.732931 29 C 6.294681 9.450806 12.318401 6.117841 7.904439 30 C 6.767070 10.331950 13.496381 7.297636 8.827498 31 C 8.191640 11.723461 14.757410 8.524313 10.067777 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270996 3.895893 7.443248 2.596929 2.072904 34 H 3.416335 2.313920 6.347231 3.356059 2.059650 35 H 4.384975 4.944199 6.934368 2.537869 5.198580 36 H 4.784384 3.888629 5.443981 3.110520 5.176052 37 H 3.821407 4.585683 7.064962 3.851811 5.940625 38 H 5.208257 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866810 3.475227 6.139363 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186082 6.699462 44 H 8.005964 6.396877 7.120182 4.610761 3.131548 45 H 4.433125 8.677440 12.667093 7.032788 7.909955 46 H 4.909745 7.483960 10.182891 4.049925 6.147657 47 H 6.775523 10.845032 14.532569 8.508638 9.613475 48 H 7.118557 9.938786 12.446148 6.288777 8.243784 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961682 2.254287 0.000000 9 N 7.613555 10.717743 12.704466 0.000000 10 C 3.235821 2.974532 4.501509 10.399021 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588005 2.428959 3.609079 10.453620 1.547259 13 C 4.676163 3.424826 4.416699 11.841526 1.535095 14 C 3.026059 5.383570 7.029999 10.099503 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702992 12.939790 2.577683 17 C 5.504729 3.703607 4.731829 12.236996 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444629 19 C 6.855701 5.240296 5.255675 14.236507 3.867899 20 C 6.839809 4.733161 5.278848 13.590109 3.844845 21 C 6.058145 2.198942 1.324473 12.296487 3.606687 22 C 2.315172 6.471046 7.940653 7.774611 4.816447 23 C 7.399809 5.388300 5.502415 14.509306 4.332995 24 C 2.454826 6.710392 8.605255 5.395751 5.557499 25 C 6.398166 1.323693 1.353545 11.752703 4.127464 26 C 3.746104 7.844116 9.620898 4.833157 6.830051 27 C 2.830774 6.578282 8.656198 4.833733 5.641952 28 C 4.880664 8.714311 10.557629 3.511189 7.934394 29 C 4.216427 7.589469 9.682769 3.511438 6.933386 30 C 5.073957 8.604839 10.590777 2.591975 7.984587 31 C 6.468516 9.740783 11.732033 1.163403 9.303487 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968731 2.734495 4.159890 9.481114 2.160950 34 H 4.073033 3.303543 3.919835 11.137657 2.194401 35 H 2.799427 5.293303 7.178514 9.319616 2.833969 36 H 4.064472 5.510480 6.986908 11.066660 2.768336 37 H 3.257087 6.387254 7.988587 10.134659 3.502392 38 H 3.793040 1.917694 4.052204 9.744826 1.934180 39 H 5.279635 3.545860 4.959922 11.538305 2.710563 40 H 7.586499 6.078245 5.814403 15.074202 4.730544 41 H 7.581766 5.306428 5.862093 14.000438 4.714285 42 H 6.411699 3.228129 2.153186 12.902536 4.016871 43 H 3.359291 7.332826 8.684259 7.746476 5.836375 44 H 7.099470 2.103222 2.150451 11.912620 4.961054 45 H 4.111195 8.214994 9.827273 5.633539 7.107931 46 H 2.449447 5.890256 8.050047 5.652385 4.881757 47 H 5.847228 9.636959 11.397949 3.494361 8.904538 48 H 4.844671 7.767295 9.924244 3.495017 7.272339 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583400 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689001 8.337947 6.626002 4.732208 27 C 5.223898 5.877170 7.086934 5.359102 4.123814 28 C 7.366372 7.826528 9.445903 7.698087 5.979929 29 C 6.586787 7.142392 8.357137 6.633832 5.509511 30 C 7.548997 8.030340 9.460029 7.706646 6.310261 31 C 8.923410 9.354752 10.760557 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408218 5.626191 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462022 5.036969 7.289508 6.982586 45 H 6.362580 6.835330 8.594931 6.947799 4.863973 46 H 4.570996 5.313865 6.256695 4.578296 3.716736 47 H 8.305868 8.710994 10.422561 8.681283 6.876334 48 H 7.049163 7.596712 8.616374 6.950453 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309085 6.827794 4.543888 4.997726 22 C 6.662683 7.301188 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809832 1.470284 9.276088 9.178012 25 C 4.912314 4.342186 7.250772 5.585274 5.076638 26 C 9.127109 9.158262 2.511239 10.494066 10.524946 27 C 8.141647 7.607445 2.482774 9.440369 8.975642 28 C 10.326689 10.156571 3.780616 11.685562 11.535631 29 C 9.463126 8.776817 3.762801 10.745048 10.134837 30 C 10.483376 9.991461 4.273868 11.805609 11.364482 31 C 11.830070 11.210600 5.702421 13.137777 12.573773 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798577 4.169404 5.116594 35 H 4.550985 3.846259 4.098336 5.569161 4.994359 36 H 3.348040 3.009738 5.347772 4.130039 3.849012 37 H 4.528147 4.636827 4.296964 5.490142 5.579955 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803172 7.102694 4.405636 5.371486 43 H 7.581469 8.341008 2.220580 8.923392 9.593666 44 H 5.798614 4.892381 7.953321 6.368242 5.533441 45 H 9.240206 9.540840 2.745885 10.611503 10.883344 46 H 7.392125 6.661558 2.670898 8.643578 8.015158 47 H 11.250888 11.180223 4.655769 12.619486 12.558926 48 H 9.811377 8.868655 4.630109 11.037413 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078045 8.854812 0.000000 24 C 7.823620 2.538609 9.812087 0.000000 25 C 2.091005 7.662916 5.632884 7.947032 0.000000 26 C 8.830091 3.025597 11.106155 1.403782 9.024615 27 C 8.033543 3.778126 9.784108 1.403217 7.808559 28 C 9.876282 4.409582 12.213756 2.425957 9.857696 29 C 9.168154 4.960033 11.019556 2.426841 8.752768 30 C 10.034842 5.219181 12.180249 2.803777 9.738262 31 C 11.263757 6.624105 13.452007 4.232348 10.818144 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664008 3.871289 34 H 2.646796 4.614960 5.108078 6.065503 4.137734 35 H 6.410641 4.871329 5.727626 4.901478 6.527761 36 H 6.153627 5.781522 4.316186 6.398551 6.582317 37 H 7.009714 4.634088 5.932931 5.355602 7.593208 38 H 3.677139 5.671151 5.124484 5.635215 3.138936 39 H 4.687768 7.285970 3.372922 7.434891 4.276763 40 H 5.058225 8.515226 2.162735 9.990024 6.336396 41 H 5.779351 9.439993 2.145526 9.850678 5.539501 42 H 1.081145 6.945170 5.175809 8.213254 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471459 44 H 3.136753 8.480565 6.223363 8.508585 1.081491 45 H 8.948312 2.727845 11.342778 2.165836 9.368873 46 H 7.467760 4.044524 8.888544 2.147345 7.142372 47 H 10.706143 5.068221 13.198769 3.408811 10.746331 48 H 9.523099 5.902198 11.179704 3.409988 8.887974 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708907 5.020574 6.821949 6.255224 7.063164 34 H 7.066279 6.558260 8.293723 7.864109 8.652190 35 H 6.255145 4.669636 7.192830 5.859469 7.028253 36 H 7.706669 6.350826 8.763921 7.593298 8.719446 37 H 6.541369 5.516137 7.632990 6.771010 7.737947 38 H 6.935043 5.329287 7.797763 6.404600 7.571077 39 H 8.812806 7.054083 9.703378 8.131124 9.404822 40 H 11.149472 10.261999 12.389702 11.594123 12.599188 41 H 11.223881 9.516794 12.161597 10.598428 11.881927 42 H 9.152450 8.580840 10.278429 9.771158 10.565846 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583590 8.222350 10.304553 9.046089 10.061670 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382966 3.251868 0.000000 34 H 10.015382 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266355 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045574 2.473855 4.854831 4.877627 1.774130 38 H 8.740970 4.034335 2.601022 3.460932 3.492713 39 H 10.555318 4.319344 4.530199 4.581150 3.546233 40 H 13.958037 4.494154 6.149627 4.650795 6.438177 41 H 13.028372 5.806304 6.602088 6.116052 5.556433 42 H 11.840581 4.914940 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667222 5.397809 5.926896 44 H 11.045008 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867859 7.052032 6.736312 46 H 4.596554 5.573832 4.583404 6.086183 3.783282 47 H 2.676188 8.956406 7.685649 9.113516 8.221648 48 H 2.676179 8.048936 6.776247 8.410546 6.060083 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357778 4.701719 43 H 6.815414 5.592393 6.667609 8.347276 9.354872 44 H 7.266355 8.338939 3.662966 4.661076 7.154617 45 H 8.031780 6.782167 7.433347 9.307406 11.178187 46 H 5.501035 4.869587 4.466209 6.052936 9.516954 47 H 9.758058 8.562467 8.810658 10.753765 13.285688 48 H 7.826475 7.161983 6.521032 8.117802 11.943928 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807101 4.167826 9.291377 0.000000 45 H 11.654817 9.148516 2.249663 10.009579 0.000000 46 H 8.508378 8.075562 4.798840 7.532954 4.298456 47 H 13.207279 11.061231 4.700576 11.198729 2.451503 48 H 10.550650 10.212732 6.348172 9.066525 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012774992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003136 -0.000002045 2 9 0.000000313 -0.000002331 -0.000000735 3 9 -0.000000104 0.000001416 -0.000000211 4 8 -0.000000173 0.000001445 0.000000594 5 7 -0.000000030 -0.000001165 0.000003131 6 7 0.000000186 -0.000000248 -0.000001354 7 7 -0.000000039 0.000000505 0.000003522 8 7 0.000000073 -0.000001313 0.000005215 9 7 -0.000000354 0.000002389 -0.000000002 10 6 0.000000036 0.000000073 0.000000043 11 6 0.000000103 -0.000000408 -0.000001693 12 6 0.000000160 -0.000001449 0.000001302 13 6 0.000000015 0.000000445 0.000000061 14 6 -0.000000023 0.000001099 -0.000002853 15 6 0.000000177 -0.000001045 -0.000001654 16 6 0.000000024 -0.000000806 -0.000000362 17 6 -0.000000337 0.000002005 0.000000217 18 6 0.000000220 -0.000001195 -0.000001482 19 6 0.000000063 -0.000000484 -0.000000545 20 6 -0.000000306 0.000002339 0.000000308 21 6 -0.000000118 -0.000001609 0.000003806 22 6 0.000000414 -0.000002780 -0.000001929 23 6 -0.000000136 0.000001098 -0.000000151 24 6 0.000000094 -0.000000435 -0.000001184 25 6 -0.000000385 0.000000327 0.000005279 26 6 0.000000037 -0.000001383 -0.000001314 27 6 -0.000000150 0.000001198 -0.000000594 28 6 0.000000095 -0.000000712 -0.000000693 29 6 -0.000000504 0.000001953 -0.000000589 30 6 -0.000000260 0.000001009 -0.000000544 31 6 0.000000257 0.000001972 -0.000000462 32 1 0.000000227 -0.000001351 -0.000002120 33 1 0.000000158 -0.000001479 0.000001433 34 1 0.000000244 -0.000002512 0.000000907 35 1 -0.000000152 0.000002079 -0.000002449 36 1 -0.000000089 0.000001576 -0.000002913 37 1 0.000000070 0.000000727 -0.000004099 38 1 -0.000000279 0.000001573 0.000001819 39 1 -0.000000358 0.000002959 0.000000653 40 1 0.000000217 -0.000001457 -0.000000825 41 1 -0.000000438 0.000003572 0.000000544 42 1 0.000000260 -0.000003064 0.000003422 43 1 0.000000514 -0.000003808 -0.000002026 44 1 -0.000000347 0.000001147 0.000006095 45 1 0.000000408 -0.000002635 -0.000001633 46 1 -0.000000170 0.000001942 -0.000000647 47 1 0.000000272 -0.000001326 -0.000001091 48 1 -0.000000341 0.000003282 -0.000000153 ------------------------------------------------------------------- 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 0.000000455 RMS 0.000000054 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 115 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00053 0.00254 0.00315 0.00365 0.00514 Eigenvalues --- 0.00558 0.00999 0.01127 0.01408 0.01504 Eigenvalues --- 0.01795 0.01849 0.01989 0.02044 0.02068 Eigenvalues --- 0.02129 0.02145 0.02155 0.02165 0.02175 Eigenvalues --- 0.02189 0.02195 0.02202 0.02228 0.02234 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02447 Eigenvalues --- 0.02505 0.02673 0.02887 0.03014 0.03885 Eigenvalues --- 0.04833 0.04931 0.05338 0.05580 0.05623 Eigenvalues --- 0.05689 0.05846 0.06176 0.06447 0.06803 Eigenvalues --- 0.07316 0.08019 0.09112 0.09325 0.12397 Eigenvalues --- 0.13534 0.14505 0.15275 0.15962 0.15985 Eigenvalues --- 0.16004 0.16005 0.16014 0.16024 0.16065 Eigenvalues --- 0.16071 0.16115 0.16516 0.16635 0.17389 Eigenvalues --- 0.18063 0.18789 0.19991 0.21056 0.22190 Eigenvalues --- 0.22641 0.22759 0.23123 0.23765 0.24053 Eigenvalues --- 0.24161 0.24320 0.24720 0.24965 0.25113 Eigenvalues --- 0.25134 0.25869 0.25892 0.26676 0.27301 Eigenvalues --- 0.28129 0.28674 0.29435 0.30739 0.31541 Eigenvalues --- 0.32467 0.33245 0.34006 0.34444 0.34504 Eigenvalues --- 0.34536 0.34674 0.34886 0.34927 0.35360 Eigenvalues --- 0.35428 0.35456 0.35491 0.35504 0.35560 Eigenvalues --- 0.35572 0.35653 0.35897 0.36197 0.36344 Eigenvalues --- 0.38014 0.41312 0.41490 0.42322 0.42796 Eigenvalues --- 0.43019 0.43896 0.44658 0.45492 0.46285 Eigenvalues --- 0.46483 0.47031 0.47113 0.47605 0.48099 Eigenvalues --- 0.48255 0.48900 0.49754 0.50581 0.52049 Eigenvalues --- 0.53202 0.54287 0.55850 0.56714 0.61237 Eigenvalues --- 0.63508 0.67722 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.06652568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.31549896D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.942052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714473 2.562714 2 9 0 -3.569194 -1.142769 1.731903 3 9 0 -7.010331 -1.112203 -1.438228 4 8 0 -0.873556 0.290283 -1.258469 5 7 0 -2.130732 2.040714 0.730754 6 7 0 1.550280 -1.017716 0.229866 7 7 0 -1.823388 2.743150 -0.382133 8 7 0 -3.484815 3.761550 0.751150 9 7 0 8.660970 0.929628 -1.670701 10 6 0 -1.561304 -0.209807 -0.138793 11 6 0 -0.886711 -1.562253 0.256185 12 6 0 -1.438158 0.801599 1.025639 13 6 0 -3.038208 -0.457603 -0.476237 14 6 0 -0.805303 -2.513688 -0.940723 15 6 0 0.478426 -1.383318 0.866217 16 6 0 -3.968981 -0.907497 0.461849 17 6 0 -3.519355 -0.242482 -1.770093 18 6 0 2.652172 -0.968544 1.055231 19 6 0 -5.304167 -1.134897 0.170760 20 6 0 -4.850990 -0.456614 -2.113603 21 6 0 -3.122176 2.659639 1.390301 22 6 0 2.404221 -1.316006 2.361022 23 6 0 -5.722408 -0.899797 -1.130746 24 6 0 3.948882 -0.565540 0.491435 25 6 0 -2.665720 3.762727 -0.326424 26 6 0 5.113824 -0.522516 1.273522 27 6 0 4.033860 -0.212277 -0.863925 28 6 0 6.325779 -0.139260 0.723628 29 6 0 5.240868 0.172608 -1.425716 30 6 0 6.396825 0.211556 -0.633224 31 6 0 7.644700 0.607310 -1.205069 32 1 0 -1.527025 -2.011995 1.020965 33 1 0 -0.380169 1.026629 1.182516 34 1 0 -1.859341 0.401284 1.947625 35 1 0 -0.152180 -2.100504 -1.710738 36 1 0 -1.796832 -2.677958 -1.370232 37 1 0 -0.403908 -3.479700 -0.623545 38 1 0 -1.072262 1.245544 -1.315162 39 1 0 -2.815612 0.095727 -2.522174 40 1 0 -5.989074 -1.482707 0.934812 41 1 0 -5.210860 -0.286124 -3.121978 42 1 0 -3.535574 2.282929 2.315539 43 1 0 3.087331 -1.361005 3.197096 44 1 0 -2.680023 4.529059 -1.089415 45 1 0 5.080921 -0.791558 2.323987 46 1 0 3.135413 -0.243944 -1.469671 47 1 0 7.219401 -0.110202 1.337819 48 1 0 5.294571 0.443837 -2.474757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.753079 4.678898 0.000000 4 O 4.610999 4.273457 6.297563 0.000000 5 N 5.075904 3.634011 6.201279 2.932834 0.000000 6 N 2.562361 5.336738 8.722129 3.130652 4.811936 7 N 5.930649 4.755771 6.548547 2.772490 1.351442 8 N 7.156466 5.002134 6.401258 4.786119 2.189802 9 N 9.352684 12.862716 15.805468 9.564825 11.111361 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833197 3.090215 6.369640 2.392957 3.841117 12 C 3.672581 2.969965 6.386110 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420112 2.919234 14 C 3.916181 4.081844 6.380757 2.822743 5.029233 15 C 1.749954 4.146144 7.839991 3.023754 4.306977 16 C 5.229516 1.352117 3.591937 3.738426 3.484741 17 C 6.259411 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260482 9.980078 4.400979 5.660132 19 C 6.536707 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136315 4.661204 21 C 5.959264 3.843804 6.111066 4.205487 1.342025 22 C 1.711993 6.008951 10.154291 5.140496 5.872916 23 C 7.497794 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641559 11.141220 5.201010 6.619029 25 C 7.072784 5.396005 6.623949 4.017266 2.090255 26 C 4.702403 8.717204 12.437704 6.551362 7.703788 27 C 4.977177 8.087680 11.095668 4.948834 6.754344 28 C 6.077503 9.996707 13.545187 7.479548 8.732979 29 C 6.294681 9.450818 12.318391 6.117842 7.904471 30 C 6.767070 10.331968 13.496378 7.297641 8.827541 31 C 8.191641 11.723481 14.757406 8.524320 10.067826 32 H 2.767168 2.330545 6.076504 3.305045 4.107692 33 H 3.270974 3.895895 7.443249 2.596929 2.072904 34 H 3.416326 2.313922 6.347232 3.356059 2.059650 35 H 4.384982 4.944191 6.934352 2.537872 5.198581 36 H 4.784391 3.888613 5.443968 3.110529 5.176051 37 H 3.821421 4.585675 7.064955 3.851814 5.940625 38 H 5.208239 4.606877 6.390210 0.977354 2.436889 39 H 6.469718 4.494322 4.497744 2.325164 3.851439 40 H 6.938242 2.570356 2.609896 5.841447 5.229047 41 H 8.360964 5.195101 2.599138 4.755746 5.453890 42 H 5.866802 3.475222 6.139350 4.881650 2.131617 43 H 2.446111 6.819366 11.113547 6.186068 6.699457 44 H 8.005943 6.396881 7.120188 4.610762 3.131548 45 H 4.433124 8.677465 12.667101 7.032792 7.910000 46 H 4.909745 7.483964 10.182877 4.049918 6.147667 47 H 6.775523 10.845058 14.532575 8.508645 9.613530 48 H 7.118557 9.938795 12.446135 6.288777 8.243813 6 7 8 9 10 6 N 0.000000 7 N 5.089232 0.000000 8 N 6.961702 2.254287 0.000000 9 N 7.613555 10.717790 12.704536 0.000000 10 C 3.235827 2.974534 4.501507 10.399035 0.000000 11 C 2.497226 4.452113 5.944579 10.053883 1.562112 12 C 3.588025 2.428959 3.609080 10.453661 1.547259 13 C 4.676166 3.424830 4.416694 11.841534 1.535095 14 C 3.026050 5.383574 7.029995 10.099486 2.553919 15 C 1.299030 4.887173 6.495397 8.873539 2.558842 16 C 5.525233 4.317765 4.702989 12.939801 2.577683 17 C 5.504727 3.703610 4.731820 12.236994 2.548759 18 C 1.377612 5.989434 7.754280 6.865815 4.444632 19 C 6.855704 5.240302 5.255672 14.236513 3.867899 20 C 6.839806 4.733165 5.278840 13.590103 3.844845 21 C 6.058167 2.198942 1.324472 12.296552 3.606684 22 C 2.315172 6.471037 7.940655 7.774611 4.816444 23 C 7.399808 5.388306 5.502410 14.509305 4.332995 24 C 2.454826 6.710413 8.605289 5.395752 5.557506 25 C 6.398183 1.323693 1.353545 11.752763 4.127465 26 C 3.746103 7.844149 9.620950 4.833158 6.830062 27 C 2.830774 6.578300 8.656226 4.833734 5.641957 28 C 4.880664 8.714351 10.557691 3.511190 7.934407 29 C 4.216427 7.589497 9.682809 3.511438 6.933393 30 C 5.073956 8.604877 10.590833 2.591976 7.984599 31 C 6.468516 9.740827 11.732098 1.163403 9.303500 32 H 3.329300 4.966680 6.102422 10.940450 2.143384 33 H 2.968757 2.734493 4.159892 9.481163 2.160951 34 H 4.073054 3.303544 3.919835 11.137700 2.194401 35 H 2.799419 5.293308 7.178511 9.319598 2.833969 36 H 4.064465 5.510486 6.986903 11.066643 2.768337 37 H 3.257073 6.387258 7.988584 10.134630 3.502392 38 H 3.793044 1.917696 4.052202 9.744846 1.934180 39 H 5.279630 3.545861 4.959913 11.538299 2.710562 40 H 7.586503 6.078252 5.814402 15.074211 4.730545 41 H 7.581761 5.306432 5.862083 14.000426 4.714285 42 H 6.411723 3.228129 2.153186 12.902605 4.016867 43 H 3.359291 7.332812 8.684257 7.746477 5.836370 44 H 7.099484 2.103222 2.150451 11.912679 4.961054 45 H 4.111194 8.215030 9.827331 5.633540 7.107944 46 H 2.449447 5.890261 8.050058 5.652386 4.881756 47 H 5.847228 9.637006 11.398021 3.494362 8.904554 48 H 4.844671 7.767320 9.924279 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070684 0.000000 15 C 1.505907 2.910769 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815222 4.491030 17 C 3.574691 3.638352 1.397083 3.634875 4.922793 18 C 3.676229 4.457026 5.914971 4.280822 2.221021 19 C 4.438903 4.407592 2.451919 4.834899 5.829560 20 C 4.749089 4.804724 2.442775 4.687728 6.175823 21 C 4.909980 2.534010 3.634310 6.129021 5.439164 22 C 3.914231 4.585997 6.197332 4.757836 2.438782 23 C 5.074091 5.089160 2.798008 5.178676 6.532381 24 C 4.942847 5.583426 7.054606 5.333725 3.585148 25 C 5.644442 3.478974 4.239384 6.575097 6.147343 26 C 6.174338 6.689036 8.337955 6.625988 4.732208 27 C 5.223897 5.877191 7.086934 5.359094 4.123814 28 C 7.366371 7.826567 9.445913 7.698071 5.979929 29 C 6.586786 7.142419 8.357139 6.633821 5.509511 30 C 7.548996 8.030376 9.460035 7.706631 6.310261 31 C 8.923409 9.354791 10.760565 9.011828 7.720641 32 H 1.094147 2.815001 2.634658 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150027 2.577804 34 H 2.768115 1.089819 2.828873 4.236817 3.133592 35 H 2.167495 4.190908 3.542919 1.090969 2.748221 36 H 2.172176 4.239831 2.696334 1.092974 3.443051 37 H 2.164168 4.703085 4.011771 1.093114 2.718956 38 H 3.222931 2.410460 2.733029 3.787255 3.751528 39 H 3.766808 3.870738 2.131099 3.653954 4.951713 40 H 5.147910 5.092852 3.427756 5.608212 6.468628 41 H 5.633716 5.711318 3.427793 5.397115 7.034026 42 H 5.103219 2.873557 3.943590 6.408210 5.626197 43 H 4.947977 5.465541 7.199427 5.796795 3.498554 44 H 6.490816 4.462021 5.036971 7.289511 6.982585 45 H 6.362578 6.835367 8.594942 6.947783 4.863973 46 H 4.570995 5.313876 6.256689 4.578293 3.716735 47 H 8.305867 8.711037 10.422573 8.681265 6.876334 48 H 7.049162 7.596736 8.616373 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647969 6.826226 0.000000 19 C 1.385340 2.783679 8.007078 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782005 4.309077 6.827817 4.543883 4.997717 22 C 6.662690 7.301185 1.373790 8.015566 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925298 7.809829 1.470284 9.276094 9.178009 25 C 4.912317 4.342184 7.250784 5.585277 5.076638 26 C 9.127123 9.158263 2.511239 10.494077 10.524946 27 C 8.141650 7.607437 2.482773 9.440368 8.975632 28 C 10.326703 10.156572 3.780616 11.685573 11.535631 29 C 9.463130 8.776810 3.762801 10.745048 10.134826 30 C 10.483386 9.991458 4.273867 11.805615 11.364476 31 C 11.830081 11.210598 5.702421 13.137783 12.573768 32 H 2.737822 3.858828 4.307628 3.969755 4.826331 33 H 4.140021 4.492552 3.632080 5.471892 5.749144 34 H 2.893271 4.122076 4.798598 4.169405 5.116594 35 H 4.550975 3.846250 4.098331 5.569148 4.994347 36 H 3.348026 3.009738 5.347767 4.130023 3.849007 37 H 4.528140 4.636827 4.296955 5.490133 5.579952 38 H 4.022975 2.899904 4.938862 5.077744 4.220620 39 H 3.352777 1.084096 6.620209 3.867717 2.148203 40 H 2.152983 3.867064 8.657367 1.083441 3.411882 41 H 3.843460 2.165800 8.929841 3.401653 1.084155 42 H 3.715215 4.803160 7.102721 4.405626 5.371472 43 H 7.581476 8.341005 2.220580 8.923401 9.593665 44 H 5.798618 4.892381 7.953329 6.368247 5.533443 45 H 9.240223 9.540844 2.745885 10.611519 10.883348 46 H 7.392123 6.661545 2.670898 8.643571 8.015143 47 H 11.250906 11.180227 4.655769 12.619500 12.558928 48 H 9.811378 8.868645 4.630109 11.037410 10.191843 21 22 23 24 25 21 C 0.000000 22 C 6.876708 0.000000 23 C 5.078038 8.854816 0.000000 24 C 7.823656 2.538609 9.812087 0.000000 25 C 2.091004 7.662910 5.632886 7.947059 0.000000 26 C 8.830144 3.025597 11.106160 1.403782 9.024657 27 C 8.033572 3.778125 9.784102 1.403217 7.808581 28 C 9.876342 4.409582 12.213760 2.425957 9.857746 29 C 9.168193 4.960033 11.019550 2.426841 8.752801 30 C 10.034896 5.219181 12.180248 2.803777 9.738309 31 C 11.263818 6.624105 13.452006 4.232349 10.818198 32 H 4.950260 4.211276 4.844386 5.688426 6.038169 33 H 3.198203 3.824871 6.132032 4.664040 3.871289 34 H 2.646797 4.614969 5.108079 6.065533 4.137735 35 H 6.410639 4.871330 5.727612 4.901468 6.527763 36 H 6.153619 5.781523 4.316174 6.398542 6.582319 37 H 7.009710 4.634091 5.932925 5.355584 7.593209 38 H 3.677138 5.671138 5.124486 5.635220 3.138936 39 H 4.687759 7.285963 3.372923 7.434884 4.276759 40 H 5.058222 8.515237 2.162735 9.990032 6.336401 41 H 5.779341 9.439990 2.145526 9.850670 5.539500 42 H 1.081145 6.945182 5.175796 8.213295 3.150622 43 H 7.614990 1.080595 9.826212 2.948836 8.471447 44 H 3.136752 8.480556 6.223367 8.508608 1.081491 45 H 8.948370 2.727846 11.342787 2.165836 9.368918 46 H 7.467774 4.044523 8.888533 2.147345 7.142378 47 H 10.706212 5.068221 13.198776 3.408811 10.746390 48 H 9.523134 5.902197 11.179694 3.409988 8.888003 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789006 0.000000 29 C 2.790202 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403271 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452766 1.428572 32 H 6.810522 6.141273 8.078495 7.520845 8.394517 33 H 5.708948 5.020603 6.821995 6.255260 7.063207 34 H 7.066318 6.558284 8.293765 7.864139 8.652228 35 H 6.255131 4.669628 7.192814 5.859457 7.028238 36 H 7.706656 6.350819 8.763906 7.593288 8.719432 37 H 6.541343 5.516123 7.632961 6.770991 7.737922 38 H 6.935055 5.329291 7.797779 6.404609 7.571092 39 H 8.812803 7.054071 9.703375 8.131113 9.404815 40 H 11.149486 10.262000 12.389716 11.594125 12.599197 41 H 11.223877 9.516780 12.161591 10.598413 11.881916 42 H 9.152508 8.580873 10.278495 9.771201 10.565904 43 H 2.917169 4.325204 4.254204 5.325418 5.300665 44 H 9.583628 8.222368 10.304601 9.046119 10.061715 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872978 2.146715 3.397636 47 H 2.146530 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410728 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383013 3.251862 0.000000 34 H 10.015423 2.606347 1.778875 0.000000 35 H 8.269177 3.059450 4.266363 4.749417 0.000000 36 H 9.998139 2.496823 4.716717 4.527009 1.776029 37 H 9.045546 2.473856 4.854834 4.877626 1.774130 38 H 8.740989 4.034335 2.601021 3.460932 3.492717 39 H 10.555312 4.319350 4.530197 4.581149 3.546228 40 H 13.958046 4.494157 6.149629 4.650796 6.438163 41 H 13.028361 5.806311 6.602088 6.116052 5.556422 42 H 11.840646 4.914932 3.580309 2.546705 6.846368 43 H 6.634978 5.143114 4.667214 5.397815 5.926899 44 H 11.045062 6.969109 4.766342 5.189957 7.122299 45 H 4.580833 6.844873 5.867901 7.052074 6.736297 46 H 4.596555 5.573831 4.583422 6.086197 3.783279 47 H 2.676189 8.956404 7.685699 9.113563 8.221631 48 H 2.676180 8.048935 6.776279 8.410572 6.060073 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990226 4.822132 0.000000 39 H 3.171469 4.712196 2.412100 0.000000 40 H 4.931201 6.132743 6.056466 4.951067 0.000000 41 H 4.521623 6.288711 4.768499 2.498557 4.300578 42 H 6.420166 7.187032 4.508444 5.357767 4.701710 43 H 6.815417 5.592398 6.667593 8.347267 9.354885 44 H 7.266360 8.338942 3.662967 4.661074 7.154623 45 H 8.031765 6.782138 7.433361 9.307405 11.178205 46 H 5.501032 4.869583 4.466203 6.052920 9.516950 47 H 9.758041 8.562435 8.810677 10.753764 13.285706 48 H 7.826467 7.161968 6.521039 8.117789 11.943926 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.485516 7.610405 0.000000 44 H 5.807102 4.167826 9.291362 0.000000 45 H 11.654817 9.148580 2.249664 10.009621 0.000000 46 H 8.508359 8.075578 4.798838 7.532957 4.298456 47 H 13.207276 11.061306 4.700576 11.198786 2.451503 48 H 10.550631 10.212769 6.348172 9.066552 4.959818 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478952 4.306701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622982 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006869191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1421 440. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 -0.000003154 -0.000002239 2 9 0.000000310 -0.000002284 -0.000000824 3 9 -0.000000259 0.000001414 -0.000000227 4 8 -0.000000229 0.000001554 0.000000598 5 7 0.000000264 -0.000000958 0.000002750 6 7 -0.000000039 -0.000000297 -0.000001318 7 7 -0.000000365 0.000000285 0.000003954 8 7 0.000000008 -0.000000780 0.000005086 9 7 -0.000000356 0.000002431 0.000000035 10 6 -0.000000036 -0.000000054 0.000000192 11 6 0.000000070 -0.000000243 -0.000001688 12 6 0.000000051 -0.000001260 0.000001291 13 6 -0.000000091 0.000000426 -0.000000088 14 6 -0.000000023 0.000001077 -0.000002835 15 6 0.000000280 -0.000001068 -0.000001646 16 6 0.000000196 -0.000000803 -0.000000328 17 6 -0.000000175 0.000001986 0.000000429 18 6 0.000000054 -0.000001169 -0.000001467 19 6 0.000000032 -0.000000466 -0.000000533 20 6 -0.000000353 0.000002332 0.000000256 21 6 0.000000133 -0.000002114 0.000003825 22 6 0.000000428 -0.000002879 -0.000001773 23 6 0.000000001 0.000001121 -0.000000132 24 6 0.000000109 -0.000000499 -0.000001027 25 6 -0.000000249 0.000000095 0.000005153 26 6 0.000000513 -0.000001274 -0.000001347 27 6 -0.000000119 0.000001258 -0.000000927 28 6 0.000000064 -0.000000514 -0.000001389 29 6 0.000000209 0.000002002 -0.000000305 30 6 -0.000000033 0.000001032 -0.000000399 31 6 -0.000000514 0.000001720 -0.000000192 32 1 0.000000252 -0.000001387 -0.000002127 33 1 0.000000079 -0.000001501 0.000001426 34 1 0.000000262 -0.000002516 0.000000906 35 1 -0.000000159 0.000002072 -0.000002441 36 1 -0.000000091 0.000001567 -0.000002926 37 1 0.000000077 0.000000715 -0.000004119 38 1 -0.000000212 0.000001564 0.000001753 39 1 -0.000000399 0.000002929 0.000000640 40 1 0.000000208 -0.000001450 -0.000000813 41 1 -0.000000439 0.000003575 0.000000535 42 1 0.000000164 -0.000003067 0.000003607 43 1 0.000000555 -0.000003816 -0.000001971 44 1 -0.000000386 0.000001205 0.000006083 45 1 0.000000365 -0.000002646 -0.000001546 46 1 -0.000000281 0.000001913 -0.000000670 47 1 0.000000090 -0.000001329 -0.000001115 48 1 -0.000000430 0.000003257 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000069 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 116 DE= 4.55D-12 DEPred=-7.94D-12 R=-5.73D-01 Trust test=-5.73D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00046 0.00224 0.00312 0.00352 0.00515 Eigenvalues --- 0.00551 0.01002 0.01146 0.01406 0.01503 Eigenvalues --- 0.01796 0.01859 0.01986 0.02048 0.02067 Eigenvalues --- 0.02129 0.02146 0.02152 0.02165 0.02175 Eigenvalues --- 0.02189 0.02198 0.02204 0.02228 0.02233 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02452 Eigenvalues --- 0.02505 0.02685 0.02870 0.03017 0.03885 Eigenvalues --- 0.04859 0.04929 0.05374 0.05593 0.05639 Eigenvalues --- 0.05692 0.05927 0.06158 0.06452 0.06857 Eigenvalues --- 0.07376 0.08122 0.09124 0.09327 0.12370 Eigenvalues --- 0.13613 0.14434 0.15167 0.15961 0.15987 Eigenvalues --- 0.16003 0.16005 0.16016 0.16022 0.16070 Eigenvalues --- 0.16078 0.16115 0.16498 0.16907 0.17372 Eigenvalues --- 0.18048 0.18846 0.20181 0.21031 0.22176 Eigenvalues --- 0.22635 0.22722 0.23166 0.23742 0.24151 Eigenvalues --- 0.24160 0.24308 0.24718 0.24967 0.25110 Eigenvalues --- 0.25137 0.25890 0.25929 0.26708 0.27304 Eigenvalues --- 0.28124 0.28756 0.29441 0.30710 0.31604 Eigenvalues --- 0.32499 0.33443 0.33932 0.34446 0.34519 Eigenvalues --- 0.34541 0.34674 0.34907 0.34980 0.35347 Eigenvalues --- 0.35427 0.35470 0.35486 0.35517 0.35565 Eigenvalues --- 0.35574 0.35645 0.36007 0.36190 0.36461 Eigenvalues --- 0.37941 0.41297 0.41462 0.42455 0.42832 Eigenvalues --- 0.43028 0.43933 0.44709 0.45355 0.46405 Eigenvalues --- 0.46634 0.47021 0.47170 0.47603 0.48060 Eigenvalues --- 0.48263 0.48825 0.49782 0.50572 0.51893 Eigenvalues --- 0.53191 0.54137 0.55885 0.56703 0.61272 Eigenvalues --- 0.63652 0.67745 1.27177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.05412713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.297521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714485 2.562707 2 9 0 -3.569192 -1.142770 1.731903 3 9 0 -7.010335 -1.112194 -1.438221 4 8 0 -0.873557 0.290283 -1.258472 5 7 0 -2.130728 2.040712 0.730756 6 7 0 1.550279 -1.017718 0.229862 7 7 0 -1.823386 2.743148 -0.382132 8 7 0 -3.484808 3.761549 0.751157 9 7 0 8.660970 0.929635 -1.670694 10 6 0 -1.561303 -0.209808 -0.138795 11 6 0 -0.886711 -1.562256 0.256179 12 6 0 -1.438155 0.801596 1.025638 13 6 0 -3.038209 -0.457602 -0.476237 14 6 0 -0.805304 -2.513688 -0.940731 15 6 0 0.478426 -1.383323 0.866212 16 6 0 -3.968980 -0.907496 0.461850 17 6 0 -3.519357 -0.242478 -1.770092 18 6 0 2.652171 -0.968548 1.055229 19 6 0 -5.304168 -1.134894 0.170763 20 6 0 -4.850994 -0.456608 -2.113600 21 6 0 -3.122169 2.659638 1.390306 22 6 0 2.404219 -1.316016 2.361018 23 6 0 -5.722411 -0.899791 -1.130741 24 6 0 3.948881 -0.565541 0.491434 25 6 0 -2.665717 3.762726 -0.326420 26 6 0 5.113817 -0.522491 1.273529 27 6 0 4.033865 -0.212301 -0.863932 28 6 0 6.325772 -0.139234 0.723637 29 6 0 5.240873 0.172586 -1.425720 30 6 0 6.396825 0.211559 -0.633221 31 6 0 7.644699 0.607315 -1.205064 32 1 0 -1.527026 -2.011999 1.020958 33 1 0 -0.380165 1.026624 1.182513 34 1 0 -1.859336 0.401280 1.947624 35 1 0 -0.152182 -2.100503 -1.710746 36 1 0 -1.796834 -2.677957 -1.370240 37 1 0 -0.403910 -3.479701 -0.623556 38 1 0 -1.072263 1.245544 -1.315164 39 1 0 -2.815616 0.095730 -2.522174 40 1 0 -5.989073 -1.482703 0.934817 41 1 0 -5.210866 -0.286117 -3.121974 42 1 0 -3.535565 2.282928 2.315545 43 1 0 3.087330 -1.361019 3.197092 44 1 0 -2.680021 4.529058 -1.089410 45 1 0 5.080909 -0.791512 2.323999 46 1 0 3.135423 -0.243986 -1.469683 47 1 0 7.219389 -0.110155 1.337834 48 1 0 5.294581 0.443797 -2.474766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753077 4.678898 0.000000 4 O 4.611001 4.273457 6.297563 0.000000 5 N 5.075906 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336736 8.722130 3.130653 4.811934 7 N 5.930652 4.755769 6.548544 2.772489 1.351442 8 N 7.156467 5.002133 6.401257 4.786119 2.189802 9 N 9.352684 12.862713 15.805471 9.564826 11.111355 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672582 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919234 14 C 3.916180 4.081846 6.380759 2.822742 5.029233 15 C 1.749954 4.146142 7.839991 3.023755 4.306977 16 C 5.229514 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260479 9.980078 4.400980 5.660128 19 C 6.536705 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661204 21 C 5.959264 3.843804 6.111065 4.205488 1.342025 22 C 1.711993 6.008947 10.154290 5.140498 5.872914 23 C 7.497792 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641556 11.141221 5.201011 6.619024 25 C 7.072786 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717196 12.437701 6.551357 7.703769 27 C 4.977178 8.087683 11.095674 4.948843 6.754355 28 C 6.077503 9.996699 13.545185 7.479544 8.732961 29 C 6.294682 9.450820 12.318398 6.117849 7.904479 30 C 6.767070 10.331965 13.496380 7.297642 8.827536 31 C 8.191641 11.723478 14.757409 8.524321 10.067820 32 H 2.767167 2.330546 6.076503 3.305045 4.107693 33 H 3.270978 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313922 6.347231 3.356059 2.059650 35 H 4.384981 4.944193 6.934356 2.537871 5.198581 36 H 4.784390 3.888617 5.443972 3.110527 5.176051 37 H 3.821419 4.585678 7.064957 3.851813 5.940625 38 H 5.208242 4.606877 6.390209 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851439 40 H 6.938239 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866802 3.475223 6.139352 4.881651 2.131617 43 H 2.446111 6.819362 11.113545 6.186071 6.699456 44 H 8.005946 6.396880 7.120184 4.610761 3.131548 45 H 4.433124 8.677453 12.667096 7.032783 7.909970 46 H 4.909745 7.483971 10.182887 4.049935 6.147692 47 H 6.775523 10.845048 14.532571 8.508639 9.613504 48 H 7.118557 9.938799 12.446144 6.288789 8.243830 6 7 8 9 10 6 N 0.000000 7 N 5.089231 0.000000 8 N 6.961699 2.254287 0.000000 9 N 7.613555 10.717787 12.704528 0.000000 10 C 3.235827 2.974534 4.501507 10.399035 0.000000 11 C 2.497226 4.452113 5.944579 10.053884 1.562112 12 C 3.588022 2.428959 3.609080 10.453656 1.547259 13 C 4.676166 3.424828 4.416694 11.841534 1.535095 14 C 3.026052 5.383573 7.029996 10.099489 2.553919 15 C 1.299030 4.887174 6.495397 8.873539 2.558842 16 C 5.525232 4.317763 4.702989 12.939801 2.577683 17 C 5.504728 3.703609 4.731821 12.236998 2.548759 18 C 1.377612 5.989433 7.754276 6.865815 4.444631 19 C 6.855704 5.240300 5.255671 14.236514 3.867899 20 C 6.839807 4.733163 5.278840 13.590108 3.844845 21 C 6.058164 2.198942 1.324472 12.296544 3.606684 22 C 2.315172 6.471038 7.940653 7.774611 4.816444 23 C 7.399809 5.388304 5.502409 14.509307 4.332995 24 C 2.454826 6.710411 8.605284 5.395752 5.557505 25 C 6.398181 1.323693 1.353545 11.752758 4.127464 26 C 3.746104 7.844132 9.620927 4.833158 6.830056 27 C 2.830774 6.578313 8.656238 4.833734 5.641963 28 C 4.880664 8.714335 10.557668 3.511189 7.934402 29 C 4.216427 7.589508 9.682819 3.511438 6.933398 30 C 5.073957 8.604874 10.590826 2.591976 7.984598 31 C 6.468516 9.740824 11.732090 1.163403 9.303500 32 H 3.329300 4.966680 6.102423 10.940451 2.143384 33 H 2.968753 2.734493 4.159891 9.481156 2.160951 34 H 4.073050 3.303544 3.919835 11.137694 2.194402 35 H 2.799420 5.293307 7.178511 9.319602 2.833969 36 H 4.064466 5.510485 6.986904 11.066646 2.768337 37 H 3.257075 6.387257 7.988584 10.134633 3.502392 38 H 3.793044 1.917695 4.052202 9.744846 1.934180 39 H 5.279632 3.545860 4.959914 11.538304 2.710562 40 H 7.586502 6.078250 5.814401 15.074211 4.730544 41 H 7.581763 5.306430 5.862083 14.000432 4.714285 42 H 6.411719 3.228129 2.153186 12.902595 4.016868 43 H 3.359291 7.332814 8.684256 7.746477 5.836371 44 H 7.099482 2.103222 2.150451 11.912675 4.961054 45 H 4.111195 8.215002 9.827294 5.633539 7.107934 46 H 2.449448 5.890291 8.050087 5.652386 4.881769 47 H 5.847228 9.636981 11.397988 3.494362 8.904545 48 H 4.844671 7.767342 9.924301 3.495017 7.272353 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815224 4.491029 17 C 3.574690 3.638352 1.397083 3.634875 4.922793 18 C 3.676229 4.457023 5.914971 4.280824 2.221021 19 C 4.438903 4.407592 2.451919 4.834901 5.829559 20 C 4.749089 4.804724 2.442775 4.687730 6.175824 21 C 4.909980 2.534010 3.634311 6.129021 5.439163 22 C 3.914231 4.585996 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178678 6.532381 24 C 4.942847 5.583421 7.054606 5.333728 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174339 6.689020 8.337951 6.625995 4.732208 27 C 5.223897 5.877199 7.086939 5.359090 4.123814 28 C 7.366372 7.826553 9.445909 7.698078 5.979929 29 C 6.586786 7.142424 8.357144 6.633818 5.509511 30 C 7.548997 8.030371 9.460036 7.706633 6.310261 31 C 8.923410 9.354786 10.760565 9.011831 7.720641 32 H 1.094147 2.815002 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133591 35 H 2.167495 4.190907 3.542921 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718956 38 H 3.222932 2.410460 2.733029 3.787254 3.751530 39 H 3.766807 3.870739 2.131099 3.653954 4.951714 40 H 5.147910 5.092851 3.427756 5.608215 6.468627 41 H 5.633716 5.711318 3.427793 5.397117 7.034026 42 H 5.103220 2.873557 3.943592 6.408212 5.626196 43 H 4.947976 5.465540 7.199426 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289510 6.982585 45 H 6.362579 6.835344 8.594934 6.947795 4.863973 46 H 4.570995 5.313895 6.256700 4.578282 3.716736 47 H 8.305868 8.711017 10.422566 8.681275 6.876334 48 H 7.049162 7.596748 8.616381 6.950438 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647968 6.826227 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782005 4.309078 6.827812 4.543883 4.997718 22 C 6.662687 7.301186 1.373790 8.015564 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809831 1.470284 9.276093 9.178010 25 C 4.912315 4.342183 7.250782 5.585275 5.076636 26 C 9.127117 9.158261 2.511239 10.494072 10.524945 27 C 8.141654 7.607445 2.482774 9.440373 8.975639 28 C 10.326698 10.156570 3.780616 11.685569 11.535630 29 C 9.463134 8.776817 3.762801 10.745053 10.134834 30 C 10.483386 9.991461 4.273868 11.805615 11.364480 31 C 11.830081 11.210601 5.702421 13.137784 12.573772 32 H 2.737822 3.858827 4.307628 3.969754 4.826330 33 H 4.140020 4.492552 3.632076 5.471892 5.749143 34 H 2.893271 4.122076 4.798593 4.169404 5.116594 35 H 4.550977 3.846251 4.098333 5.569151 4.994349 36 H 3.348030 3.009738 5.347768 4.130027 3.849009 37 H 4.528142 4.636827 4.296957 5.490136 5.579954 38 H 4.022975 2.899904 4.938863 5.077744 4.220620 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657365 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715217 4.803162 7.102715 4.405627 5.371474 43 H 7.581474 8.341005 2.220580 8.923398 9.593665 44 H 5.798616 4.892380 7.953328 6.368244 5.533440 45 H 9.240213 9.540838 2.745885 10.611510 10.883343 46 H 7.392131 6.661558 2.670899 8.643580 8.015154 47 H 11.250898 11.180223 4.655769 12.619494 12.558925 48 H 9.811385 8.868656 4.630109 11.037417 10.191854 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078038 8.854815 0.000000 24 C 7.823650 2.538609 9.812087 0.000000 25 C 2.091004 7.662910 5.632884 7.947055 0.000000 26 C 8.830122 3.025596 11.106157 1.403782 9.024637 27 C 8.033582 3.778126 9.784107 1.403217 7.808595 28 C 9.876321 4.409581 12.213758 2.425957 9.857727 29 C 9.168201 4.960033 11.019556 2.426841 8.752813 30 C 10.034889 5.219181 12.180250 2.803777 9.738304 31 C 11.263810 6.624105 13.452009 4.232349 10.818194 32 H 4.950262 4.211276 4.844385 5.688426 6.038170 33 H 3.198202 3.824870 6.132032 4.664034 3.871289 34 H 2.646797 4.614965 5.108079 6.065527 4.137734 35 H 6.410639 4.871331 5.727615 4.901471 6.527761 36 H 6.153620 5.781524 4.316177 6.398544 6.582318 37 H 7.009711 4.634091 5.932927 5.355587 7.593208 38 H 3.677138 5.671140 5.124486 5.635220 3.138936 39 H 4.687760 7.285964 3.372922 7.434886 4.276759 40 H 5.058221 8.515233 2.162735 9.990030 6.336398 41 H 5.779342 9.439990 2.145526 9.850673 5.539498 42 H 1.081145 6.945178 5.175798 8.213287 3.150622 43 H 7.614988 1.080595 9.826210 2.948837 8.471449 44 H 3.136752 8.480557 6.223363 8.508605 1.081491 45 H 8.948335 2.727845 11.342780 2.165836 9.368885 46 H 7.467799 4.044524 8.888542 2.147345 7.142409 47 H 10.706182 5.068221 13.198772 3.408811 10.746361 48 H 9.523152 5.902198 11.179703 3.409988 8.888027 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452766 1.428572 32 H 6.810523 6.141273 8.078496 7.520845 8.394518 33 H 5.708930 5.020611 6.821978 6.255264 7.063201 34 H 7.066302 6.558289 8.293750 7.864142 8.652222 35 H 6.255139 4.669624 7.192822 5.859455 7.028241 36 H 7.706663 6.350816 8.763913 7.593286 8.719435 37 H 6.541356 5.516116 7.632973 6.770985 7.737925 38 H 6.935046 5.329303 7.797772 6.404619 7.571092 39 H 8.812802 7.054080 9.703375 8.131122 9.404819 40 H 11.149481 10.262004 12.389711 11.594129 12.599196 41 H 11.223876 9.516788 12.161592 10.598421 11.881921 42 H 9.152485 8.580880 10.278473 9.771206 10.565895 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583609 8.222384 10.304582 9.046134 10.061712 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383006 3.251864 0.000000 34 H 10.015417 2.606349 1.778875 0.000000 35 H 8.269181 3.059450 4.266362 4.749417 0.000000 36 H 9.998143 2.496822 4.716717 4.527011 1.776029 37 H 9.045549 2.473856 4.854834 4.877627 1.774130 38 H 8.740989 4.034335 2.601022 3.460932 3.492715 39 H 10.555316 4.319348 4.530198 4.581149 3.546229 40 H 13.958045 4.494156 6.149628 4.650796 6.438166 41 H 13.028366 5.806309 6.602088 6.116052 5.556424 42 H 11.840636 4.914934 3.580308 2.546705 6.846368 43 H 6.634978 5.143114 4.667214 5.397812 5.926900 44 H 11.045058 6.969109 4.766342 5.189957 7.122297 45 H 4.580833 6.844874 5.867873 7.052050 6.736309 46 H 4.596554 5.573831 4.583443 6.086212 3.783267 47 H 2.676188 8.956405 7.685676 9.113543 8.221641 48 H 2.676180 8.048935 6.776291 8.410581 6.060067 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990225 4.822132 0.000000 39 H 3.171468 4.712195 2.412100 0.000000 40 H 4.931206 6.132746 6.056465 4.951067 0.000000 41 H 4.521624 6.288712 4.768499 2.498557 4.300578 42 H 6.420169 7.187034 4.508444 5.357769 4.701711 43 H 6.815417 5.592398 6.667596 8.347269 9.354881 44 H 7.266358 8.338940 3.662966 4.661073 7.154620 45 H 8.031776 6.782158 7.433345 9.307400 11.178196 46 H 5.501024 4.869564 4.466228 6.052934 9.516957 47 H 9.758051 8.562451 8.810665 10.753761 13.285699 48 H 7.826461 7.161956 6.521057 8.117802 11.943932 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485517 7.610401 0.000000 44 H 5.807099 4.167826 9.291364 0.000000 45 H 11.654813 9.148544 2.249663 10.009589 0.000000 46 H 8.508371 8.075600 4.798839 7.532991 4.298456 47 H 13.207274 11.061275 4.700576 11.198756 2.451503 48 H 10.550643 10.212784 6.348172 9.066580 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622982 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007587308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003095 -0.000002151 2 9 0.000000308 -0.000002306 -0.000000795 3 9 -0.000000191 0.000001415 -0.000000215 4 8 -0.000000203 0.000001487 0.000000595 5 7 0.000000087 -0.000001071 0.000002957 6 7 0.000000072 -0.000000215 -0.000001380 7 7 -0.000000226 0.000000324 0.000003735 8 7 -0.000000004 -0.000001058 0.000005137 9 7 -0.000000241 0.000002461 -0.000000037 10 6 -0.000000010 0.000000033 0.000000115 11 6 0.000000087 -0.000000333 -0.000001686 12 6 0.000000107 -0.000001322 0.000001298 13 6 -0.000000067 0.000000426 -0.000000030 14 6 -0.000000023 0.000001086 -0.000002856 15 6 0.000000196 -0.000001130 -0.000001616 16 6 0.000000106 -0.000000792 -0.000000369 17 6 -0.000000219 0.000001984 0.000000368 18 6 0.000000138 -0.000001187 -0.000001451 19 6 0.000000096 -0.000000472 -0.000000493 20 6 -0.000000331 0.000002338 0.000000268 21 6 0.000000075 -0.000001881 0.000003831 22 6 0.000000421 -0.000002869 -0.000001834 23 6 -0.000000086 0.000001109 -0.000000155 24 6 0.000000100 -0.000000455 -0.000001123 25 6 -0.000000296 0.000000282 0.000005239 26 6 0.000000334 -0.000001327 -0.000001298 27 6 -0.000000089 0.000001250 -0.000000836 28 6 0.000000130 -0.000000549 -0.000001254 29 6 0.000000032 0.000001994 -0.000000334 30 6 0.000000017 0.000001078 -0.000000562 31 6 -0.000000609 0.000001679 -0.000000098 32 1 0.000000246 -0.000001360 -0.000002130 33 1 0.000000116 -0.000001495 0.000001434 34 1 0.000000264 -0.000002512 0.000000889 35 1 -0.000000156 0.000002073 -0.000002443 36 1 -0.000000083 0.000001576 -0.000002916 37 1 0.000000070 0.000000721 -0.000004103 38 1 -0.000000244 0.000001557 0.000001799 39 1 -0.000000381 0.000002940 0.000000645 40 1 0.000000203 -0.000001452 -0.000000825 41 1 -0.000000446 0.000003573 0.000000532 42 1 0.000000221 -0.000003055 0.000003487 43 1 0.000000538 -0.000003817 -0.000002003 44 1 -0.000000364 0.000001177 0.000006080 45 1 0.000000373 -0.000002662 -0.000001584 46 1 -0.000000241 0.000001937 -0.000000647 47 1 0.000000142 -0.000001352 -0.000001097 48 1 -0.000000423 0.000003267 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000041 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 117 DE= -1.82D-11 DEPred=-8.30D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00223 0.00319 0.00352 0.00515 Eigenvalues --- 0.00561 0.00997 0.01141 0.01414 0.01503 Eigenvalues --- 0.01796 0.01852 0.01985 0.02045 0.02066 Eigenvalues --- 0.02129 0.02146 0.02154 0.02165 0.02175 Eigenvalues --- 0.02190 0.02195 0.02204 0.02227 0.02233 Eigenvalues --- 0.02238 0.02261 0.02268 0.02284 0.02448 Eigenvalues --- 0.02505 0.02681 0.02912 0.03029 0.03878 Eigenvalues --- 0.04854 0.04933 0.05346 0.05580 0.05627 Eigenvalues --- 0.05689 0.05880 0.06141 0.06453 0.06814 Eigenvalues --- 0.07345 0.08042 0.09134 0.09322 0.12396 Eigenvalues --- 0.13570 0.14578 0.15275 0.15961 0.15986 Eigenvalues --- 0.16003 0.16005 0.16014 0.16022 0.16062 Eigenvalues --- 0.16073 0.16115 0.16516 0.16680 0.17351 Eigenvalues --- 0.18077 0.18834 0.20068 0.21086 0.22193 Eigenvalues --- 0.22646 0.22766 0.23149 0.23807 0.24142 Eigenvalues --- 0.24157 0.24307 0.24717 0.24966 0.25115 Eigenvalues --- 0.25138 0.25897 0.25901 0.26712 0.27291 Eigenvalues --- 0.28116 0.28682 0.29440 0.30753 0.31522 Eigenvalues --- 0.32456 0.33187 0.34113 0.34447 0.34514 Eigenvalues --- 0.34541 0.34678 0.34879 0.34923 0.35359 Eigenvalues --- 0.35429 0.35475 0.35500 0.35509 0.35561 Eigenvalues --- 0.35581 0.35681 0.35940 0.36198 0.36356 Eigenvalues --- 0.37867 0.41232 0.41504 0.42432 0.42830 Eigenvalues --- 0.42983 0.43837 0.44620 0.45598 0.46414 Eigenvalues --- 0.46753 0.46998 0.47146 0.47604 0.48082 Eigenvalues --- 0.48240 0.49037 0.49774 0.50532 0.52026 Eigenvalues --- 0.53215 0.54244 0.55886 0.56718 0.61101 Eigenvalues --- 0.63469 0.67817 1.26916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.67410930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43558 0.56442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 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1.85447 A18 1.92016 0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94720 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 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0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92420 0.00000 -0.00000 0.00001 0.00001 -0.92419 D31 1.24685 0.00000 -0.00000 0.00001 0.00001 1.24686 D32 -2.98857 0.00000 -0.00000 0.00001 0.00001 -2.98856 D33 -2.99431 0.00000 -0.00000 0.00001 0.00001 -2.99430 D34 -0.82326 0.00000 -0.00000 0.00001 0.00001 -0.82325 D35 1.22451 0.00000 -0.00000 0.00001 0.00001 1.22451 D36 1.17201 0.00000 -0.00000 0.00001 0.00001 1.17201 D37 -2.94013 0.00000 -0.00000 0.00001 0.00001 -2.94012 D38 -0.89237 0.00000 -0.00000 0.00001 0.00001 -0.89236 D39 1.15754 -0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 -0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 -0.00000 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1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92769 0.00000 -0.00000 0.00002 0.00002 1.92771 D64 -1.24524 0.00000 -0.00000 0.00002 0.00002 -1.24521 D65 -2.17225 0.00000 -0.00000 0.00002 0.00002 -2.17223 D66 0.93801 0.00000 -0.00000 0.00002 0.00002 0.93803 D67 -0.11003 0.00000 -0.00000 0.00002 0.00002 -0.11001 D68 3.00023 0.00000 -0.00000 0.00002 0.00002 3.00025 D69 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 -0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 0.00000 0.00000 -0.00000 0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11815 0.00000 0.00001 -0.00001 0.00001 -3.11815 D90 0.02379 0.00000 0.00001 -0.00000 0.00001 0.02380 D91 0.02253 0.00000 0.00001 -0.00000 0.00001 0.02254 D92 -3.11872 0.00000 0.00001 -0.00000 0.00001 -3.11871 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D107 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 -0.00000 0.00000 -0.00000 3.13965 D112 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.631635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714532 2.562698 2 9 0 -3.569185 -1.142752 1.731914 3 9 0 -7.010349 -1.112174 -1.438188 4 8 0 -0.873558 0.290255 -1.258490 5 7 0 -2.130701 2.040711 0.730733 6 7 0 1.550273 -1.017727 0.229863 7 7 0 -1.823362 2.743133 -0.382164 8 7 0 -3.484760 3.761565 0.751133 9 7 0 8.660946 0.929710 -1.670668 10 6 0 -1.561301 -0.209822 -0.138805 11 6 0 -0.886717 -1.562272 0.256175 12 6 0 -1.438137 0.801590 1.025620 13 6 0 -3.038211 -0.457607 -0.476236 14 6 0 -0.805316 -2.513710 -0.940731 15 6 0 0.478421 -1.383345 0.866208 16 6 0 -3.968980 -0.907485 0.461862 17 6 0 -3.519366 -0.242491 -1.770089 18 6 0 2.652166 -0.968567 1.055229 19 6 0 -5.304171 -1.134874 0.170785 20 6 0 -4.851007 -0.456612 -2.113587 21 6 0 -3.122127 2.659654 1.390288 22 6 0 2.404217 -1.316057 2.361013 23 6 0 -5.722421 -0.899779 -1.130718 24 6 0 3.948872 -0.565544 0.491439 25 6 0 -2.665680 3.762722 -0.326452 26 6 0 5.113812 -0.522510 1.273530 27 6 0 4.033850 -0.212267 -0.863918 28 6 0 6.325763 -0.139234 0.723643 29 6 0 5.240854 0.172639 -1.425701 30 6 0 6.396808 0.211596 -0.633205 31 6 0 7.644679 0.607372 -1.205042 32 1 0 -1.527035 -2.012008 1.020956 33 1 0 -0.380145 1.026609 1.182488 34 1 0 -1.859317 0.401284 1.947612 35 1 0 -0.152189 -2.100532 -1.710746 36 1 0 -1.796846 -2.677972 -1.370240 37 1 0 -0.403929 -3.479724 -0.623551 38 1 0 -1.072257 1.245518 -1.315188 39 1 0 -2.815626 0.095706 -2.522179 40 1 0 -5.989075 -1.482670 0.934846 41 1 0 -5.210883 -0.286126 -3.121960 42 1 0 -3.535518 2.282957 2.315535 43 1 0 3.087328 -1.361071 3.197085 44 1 0 -2.679983 4.529047 -1.089449 45 1 0 5.080909 -0.791560 2.323993 46 1 0 3.135405 -0.243939 -1.469666 47 1 0 7.219382 -0.110169 1.337838 48 1 0 5.294557 0.443878 -2.474740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611017 4.273457 6.297563 0.000000 5 N 5.075928 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336726 8.722130 3.130650 4.811910 7 N 5.930677 4.755767 6.548542 2.772487 1.351442 8 N 7.156489 5.002137 6.401268 4.786120 2.189802 9 N 9.352683 12.862689 15.805468 9.564809 11.111287 10 C 3.861520 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672602 2.969963 6.386109 2.407773 1.449835 13 C 5.017660 2.372190 4.139045 2.420112 2.919236 14 C 3.916169 4.081854 6.380768 2.822738 5.029233 15 C 1.749953 4.146136 7.839990 3.023761 4.306974 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259415 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260467 9.980077 4.400984 5.660111 19 C 6.536700 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136315 4.661206 21 C 5.959285 3.843808 6.111074 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140511 5.872919 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641540 11.141220 5.201008 6.618990 25 C 7.072810 5.396004 6.623950 4.017265 2.090255 26 C 4.702404 8.717182 12.437701 6.551360 7.703746 27 C 4.977177 8.087663 11.095672 4.948825 6.754296 28 C 6.077504 9.996683 13.545184 7.479541 8.732926 29 C 6.294681 9.450798 12.318396 6.117829 7.904412 30 C 6.767070 10.331945 13.496378 7.297630 8.827480 31 C 8.191641 11.723455 14.757406 8.524305 10.067757 32 H 2.767164 2.330546 6.076498 3.305045 4.107696 33 H 3.271004 3.895892 7.443248 2.596930 2.072904 34 H 3.416343 2.313919 6.347229 3.356060 2.059650 35 H 4.384972 4.944200 6.934371 2.537868 5.198579 36 H 4.784381 3.888631 5.443983 3.110518 5.176052 37 H 3.821401 4.585684 7.064963 3.851810 5.940625 38 H 5.208262 4.606877 6.390209 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453892 42 H 5.866819 3.475231 6.139365 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186086 6.699466 44 H 8.005971 6.396880 7.120187 4.610759 3.131548 45 H 4.433126 8.677444 12.667096 7.032794 7.909965 46 H 4.909744 7.483950 10.182885 4.049907 6.147621 47 H 6.775524 10.845032 14.532570 8.508639 9.613475 48 H 7.118557 9.938775 12.446142 6.288760 8.243748 6 7 8 9 10 6 N 0.000000 7 N 5.089210 0.000000 8 N 6.961674 2.254286 0.000000 9 N 7.613554 10.717718 12.704436 0.000000 10 C 3.235818 2.974532 4.501510 10.399013 0.000000 11 C 2.497227 4.452111 5.944581 10.053883 1.562112 12 C 3.587999 2.428959 3.609080 10.453605 1.547259 13 C 4.676162 3.424827 4.416701 11.841520 1.535096 14 C 3.026062 5.383568 7.029999 10.099508 2.553918 15 C 1.299030 4.887173 6.495394 8.873538 2.558842 16 C 5.525226 4.317761 4.702996 12.939784 2.577683 17 C 5.504728 3.703608 4.731830 12.236991 2.548759 18 C 1.377612 5.989421 7.754255 6.865815 4.444627 19 C 6.855700 5.240298 5.255680 14.236501 3.867899 20 C 6.839809 4.733162 5.278851 13.590104 3.844845 21 C 6.058138 2.198942 1.324473 12.296462 3.606688 22 C 2.315172 6.471048 7.940655 7.774611 4.816449 23 C 7.399808 5.388302 5.502419 14.509301 4.332995 24 C 2.454826 6.710381 8.605242 5.395751 5.557496 25 C 6.398158 1.323693 1.353545 11.752673 4.127465 26 C 3.746104 7.844115 9.620896 4.833157 6.830051 27 C 2.830773 6.578253 8.656167 4.833733 5.641942 28 C 4.880664 8.714304 10.557620 3.511189 7.934392 29 C 4.216427 7.589438 9.682734 3.511438 6.933376 30 C 5.073956 8.604819 10.590754 2.591975 7.984581 31 C 6.468515 9.740760 11.732006 1.163403 9.303480 32 H 3.329301 4.966681 6.102428 10.940452 2.143384 33 H 2.968723 2.734495 4.159890 9.481097 2.160950 34 H 4.073028 3.303544 3.919835 11.137644 2.194401 35 H 2.799429 5.293302 7.178514 9.319620 2.833969 36 H 4.064474 5.510479 6.986910 11.066664 2.768335 37 H 3.257092 6.387253 7.988588 10.134670 3.502392 38 H 3.793035 1.917693 4.052203 9.744811 1.934180 39 H 5.279634 3.545860 4.959923 11.538299 2.710562 40 H 7.586497 6.078247 5.814408 15.074197 4.730545 41 H 7.581766 5.306429 5.862095 14.000434 4.714285 42 H 6.411693 3.228129 2.153186 12.902513 4.016872 43 H 3.359291 7.332830 8.684263 7.746477 5.836377 44 H 7.099461 2.103222 2.150451 11.912587 4.961054 45 H 4.111196 8.215005 9.827285 5.633538 7.107936 46 H 2.449447 5.890215 8.050006 5.652385 4.881742 47 H 5.847228 9.636958 11.397947 3.494361 8.904539 48 H 4.844670 7.767253 9.924198 3.495017 7.272325 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922795 18 C 3.676229 4.457007 5.914968 4.280829 2.221021 19 C 4.438903 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175825 21 C 4.909983 2.534010 3.634318 6.129026 5.439159 22 C 3.914231 4.585999 6.197333 4.757833 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942847 5.583393 7.054599 5.333738 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.689001 8.337947 6.626002 4.732209 27 C 5.223897 5.877151 7.086927 5.359110 4.123813 28 C 7.366372 7.826524 9.445903 7.698088 5.979929 29 C 6.586786 7.142372 8.357129 6.633840 5.509511 30 C 7.548997 8.030328 9.460024 7.706650 6.310261 31 C 8.923409 9.354738 10.760551 9.011849 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828872 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608226 6.468623 41 H 5.633716 5.711319 3.427793 5.397121 7.034028 42 H 5.103224 2.873558 3.943601 6.408220 5.626191 43 H 4.947976 5.465547 7.199428 5.796790 3.498554 44 H 6.490815 4.462021 5.036971 7.289507 6.982585 45 H 6.362581 6.835339 8.594935 6.947796 4.863974 46 H 4.570995 5.313838 6.256683 4.578308 3.716735 47 H 8.305868 8.710994 10.422561 8.681282 6.876334 48 H 7.049162 7.596687 8.616363 6.950464 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782012 4.309086 6.827790 4.543891 4.997727 22 C 6.662683 7.301190 1.373790 8.015558 8.567319 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925287 7.809830 1.470284 9.276086 9.178012 25 C 4.912317 4.342188 7.250766 5.585277 5.076641 26 C 9.127109 9.158263 2.511240 10.494066 10.524947 27 C 8.141640 7.607439 2.482774 9.440363 8.975637 28 C 10.326687 10.156570 3.780616 11.685561 11.535631 29 C 9.463118 8.776810 3.762801 10.745042 10.134831 30 C 10.483372 9.991457 4.273868 11.805605 11.364479 31 C 11.830065 11.210595 5.702421 13.137772 12.573769 32 H 2.737819 3.858822 4.307628 3.969750 4.826324 33 H 4.140019 4.492553 3.632056 5.471891 5.749144 34 H 2.893269 4.122075 4.798574 4.169402 5.116593 35 H 4.550987 3.846261 4.098337 5.569164 4.994361 36 H 3.348042 3.009738 5.347772 4.130041 3.849013 37 H 4.528147 4.636828 4.296967 5.490143 5.579956 38 H 4.022975 2.899905 4.938863 5.077744 4.220621 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715228 4.803173 7.102690 4.405639 5.371487 43 H 7.581469 8.341010 2.220580 8.923392 9.593667 44 H 5.798617 4.892383 7.953314 6.368246 5.533444 45 H 9.240209 9.540845 2.745886 10.611506 10.883348 46 H 7.392116 6.661549 2.670898 8.643569 8.015150 47 H 11.250889 11.180225 4.655769 12.619486 12.558927 48 H 9.811367 8.868645 4.630109 11.037405 10.191849 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078048 8.854813 0.000000 24 C 7.823609 2.538609 9.812085 0.000000 25 C 2.091004 7.662918 5.632888 7.947020 0.000000 26 C 8.830091 3.025598 11.106155 1.403782 9.024614 27 C 8.033517 3.778126 9.784103 1.403217 7.808528 28 C 9.876276 4.409582 12.213755 2.425957 9.857687 29 C 9.168124 4.960033 11.019551 2.426841 8.752732 30 C 10.034822 5.219181 12.180246 2.803777 9.738238 31 C 11.263734 6.624106 13.452003 4.232348 10.818116 32 H 4.950268 4.211275 4.844380 5.688427 6.038172 33 H 3.198200 3.824876 6.132031 4.663999 3.871289 34 H 2.646797 4.614963 5.108077 6.065497 4.137735 35 H 6.410641 4.871327 5.727628 4.901480 6.527760 36 H 6.153628 5.781521 4.316188 6.398553 6.582317 37 H 7.009715 4.634086 5.932932 5.355607 7.593207 38 H 3.677139 5.671154 5.124486 5.635209 3.138935 39 H 4.687768 7.285972 3.372922 7.434890 4.276763 40 H 5.058228 8.515225 2.162735 9.990021 6.336400 41 H 5.779352 9.439994 2.145526 9.850677 5.539503 42 H 1.081145 6.945173 5.175811 8.213244 3.150622 43 H 7.614991 1.080595 9.826208 2.948837 8.471462 44 H 3.136752 8.480567 6.223366 8.508571 1.081491 45 H 8.948324 2.727847 11.342781 2.165836 9.368884 46 H 7.467724 4.044523 8.888537 2.147345 7.142328 47 H 10.706143 5.068222 13.198770 3.408811 10.746329 48 H 9.523060 5.902198 11.179696 3.409988 8.887926 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078497 7.520847 8.394519 33 H 5.708907 5.020552 6.821944 6.255201 7.063150 34 H 7.066280 6.558244 8.293720 7.864093 8.652179 35 H 6.255143 4.669645 7.192830 5.859477 7.028256 36 H 7.706668 6.350833 8.763921 7.593305 8.719449 37 H 6.541368 5.516152 7.632992 6.771025 7.737956 38 H 6.935044 5.329269 7.797760 6.404581 7.571065 39 H 8.812808 7.054077 9.703379 8.131117 9.404818 40 H 11.149472 10.261993 12.389700 11.594117 12.599184 41 H 11.223883 9.516790 12.161597 10.598423 11.881925 42 H 9.152450 8.580816 10.278424 9.771131 10.565828 43 H 2.917170 4.325205 4.254205 5.325420 5.300667 44 H 9.583587 8.222316 10.304543 9.046050 10.061644 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382950 3.251868 0.000000 34 H 10.015370 2.606354 1.778875 0.000000 35 H 8.269197 3.059450 4.266354 4.749416 0.000000 36 H 9.998158 2.496823 4.716713 4.527015 1.776029 37 H 9.045583 2.473855 4.854830 4.877628 1.774130 38 H 8.740957 4.034335 2.601023 3.460932 3.492712 39 H 10.555313 4.319343 4.530199 4.581149 3.546235 40 H 13.958032 4.494154 6.149627 4.650793 6.438179 41 H 13.028369 5.806303 6.602089 6.116051 5.556436 42 H 11.840560 4.914943 3.580306 2.546706 6.846374 43 H 6.634979 5.143112 4.667225 5.397813 5.926894 44 H 11.044978 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844875 5.867869 7.052041 6.736308 46 H 4.596554 5.573832 4.583372 6.086160 3.783296 47 H 2.676188 8.956406 7.685649 9.113517 8.221646 48 H 2.676179 8.048936 6.776218 8.410524 6.060094 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171461 4.712193 2.412101 0.000000 40 H 4.931222 6.132755 6.056465 4.951067 0.000000 41 H 4.521625 6.288714 4.768500 2.498557 4.300578 42 H 6.420182 7.187042 4.508446 5.357778 4.701723 43 H 6.815413 5.592390 6.667613 8.347278 9.354871 44 H 7.266354 8.338939 3.662964 4.661076 7.154622 45 H 8.031776 6.782160 7.433356 9.307411 11.178189 46 H 5.501045 4.869610 4.466180 6.052926 9.516946 47 H 9.758057 8.562466 8.810659 10.753767 13.285688 48 H 7.826485 7.162004 6.521005 8.117792 11.943920 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485521 7.610399 0.000000 44 H 5.807104 4.167826 9.291380 0.000000 45 H 11.654821 9.148527 2.249666 10.009590 0.000000 46 H 8.508371 8.075529 4.798839 7.532908 4.298456 47 H 13.207280 11.061231 4.700577 11.198727 2.451503 48 H 10.550643 10.212696 6.348173 9.066473 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014705224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3444 3140. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000479 -0.000003176 -0.000002038 2 9 0.000000314 -0.000002345 -0.000000718 3 9 -0.000000139 0.000001422 -0.000000216 4 8 -0.000000217 0.000001494 0.000000636 5 7 0.000000003 -0.000000947 0.000002873 6 7 0.000000043 -0.000000235 -0.000001400 7 7 -0.000000196 0.000000371 0.000003854 8 7 -0.000000119 -0.000001128 0.000005333 9 7 -0.000000248 0.000002436 -0.000000038 10 6 -0.000000037 0.000000121 0.000000068 11 6 0.000000148 -0.000000447 -0.000001688 12 6 0.000000098 -0.000001361 0.000001344 13 6 -0.000000019 0.000000408 0.000000060 14 6 -0.000000029 0.000001132 -0.000002838 15 6 0.000000179 -0.000001010 -0.000001705 16 6 0.000000136 -0.000000732 -0.000000539 17 6 -0.000000251 0.000001984 0.000000345 18 6 0.000000244 -0.000001229 -0.000001486 19 6 0.000000045 -0.000000492 -0.000000510 20 6 -0.000000235 0.000002366 0.000000257 21 6 0.000000073 -0.000001952 0.000003895 22 6 0.000000380 -0.000002771 -0.000001835 23 6 -0.000000185 0.000001068 -0.000000086 24 6 0.000000078 -0.000000437 -0.000001189 25 6 -0.000000151 0.000000233 0.000005014 26 6 0.000000228 -0.000001359 -0.000001228 27 6 -0.000000149 0.000001207 -0.000000705 28 6 0.000000149 -0.000000590 -0.000001048 29 6 -0.000000207 0.000001986 -0.000000466 30 6 -0.000000062 0.000001054 -0.000000546 31 6 -0.000000269 0.000001801 -0.000000253 32 1 0.000000240 -0.000001348 -0.000002140 33 1 0.000000125 -0.000001512 0.000001426 34 1 0.000000291 -0.000002489 0.000000861 35 1 -0.000000161 0.000002061 -0.000002443 36 1 -0.000000077 0.000001573 -0.000002913 37 1 0.000000073 0.000000717 -0.000004104 38 1 -0.000000273 0.000001499 0.000001824 39 1 -0.000000387 0.000002952 0.000000644 40 1 0.000000210 -0.000001452 -0.000000827 41 1 -0.000000451 0.000003570 0.000000531 42 1 0.000000257 -0.000003023 0.000003408 43 1 0.000000546 -0.000003802 -0.000002022 44 1 -0.000000381 0.000001219 0.000006067 45 1 0.000000323 -0.000002657 -0.000001619 46 1 -0.000000210 0.000001914 -0.000000656 47 1 0.000000190 -0.000001332 -0.000001079 48 1 -0.000000397 0.000003242 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000025 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 118 DE= 9.09D-12 DEPred=-6.63D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00047 0.00263 0.00313 0.00362 0.00517 Eigenvalues --- 0.00562 0.01001 0.01135 0.01415 0.01505 Eigenvalues --- 0.01796 0.01854 0.01988 0.02048 0.02068 Eigenvalues --- 0.02129 0.02145 0.02154 0.02166 0.02176 Eigenvalues --- 0.02189 0.02197 0.02204 0.02228 0.02235 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02450 Eigenvalues --- 0.02505 0.02678 0.02927 0.03035 0.03883 Eigenvalues --- 0.04850 0.04943 0.05399 0.05590 0.05635 Eigenvalues --- 0.05693 0.05912 0.06130 0.06456 0.06844 Eigenvalues --- 0.07359 0.08073 0.09130 0.09323 0.12459 Eigenvalues --- 0.13592 0.14541 0.15396 0.15959 0.15984 Eigenvalues --- 0.16003 0.16004 0.16016 0.16021 0.16060 Eigenvalues --- 0.16079 0.16114 0.16513 0.16810 0.17358 Eigenvalues --- 0.18136 0.18900 0.20184 0.21031 0.22186 Eigenvalues --- 0.22638 0.22762 0.23208 0.23926 0.24078 Eigenvalues --- 0.24152 0.24321 0.24723 0.24968 0.25108 Eigenvalues --- 0.25137 0.25898 0.25922 0.26727 0.27304 Eigenvalues --- 0.28168 0.28718 0.29446 0.30925 0.31586 Eigenvalues --- 0.32435 0.33313 0.33831 0.34445 0.34514 Eigenvalues --- 0.34538 0.34679 0.34919 0.34924 0.35359 Eigenvalues --- 0.35430 0.35474 0.35491 0.35511 0.35566 Eigenvalues --- 0.35578 0.35654 0.35951 0.36192 0.36408 Eigenvalues --- 0.37714 0.41274 0.41610 0.42424 0.42850 Eigenvalues --- 0.42985 0.43895 0.44642 0.45569 0.46396 Eigenvalues --- 0.46629 0.47001 0.47155 0.47602 0.48106 Eigenvalues --- 0.48240 0.48929 0.49757 0.50438 0.52076 Eigenvalues --- 0.53273 0.54077 0.55950 0.56708 0.61263 Eigenvalues --- 0.63522 0.67820 1.27082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.05444270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54414 0.45586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27458 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.862577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714508 2.562703 2 9 0 -3.569189 -1.142761 1.731909 3 9 0 -7.010342 -1.112184 -1.438205 4 8 0 -0.873557 0.290269 -1.258481 5 7 0 -2.130714 2.040711 0.730745 6 7 0 1.550276 -1.017723 0.229862 7 7 0 -1.823374 2.743141 -0.382148 8 7 0 -3.484785 3.761556 0.751145 9 7 0 8.660958 0.929672 -1.670681 10 6 0 -1.561302 -0.209815 -0.138800 11 6 0 -0.886714 -1.562264 0.256177 12 6 0 -1.438146 0.801593 1.025629 13 6 0 -3.038210 -0.457604 -0.476236 14 6 0 -0.805310 -2.513699 -0.940731 15 6 0 0.478423 -1.383334 0.866210 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519361 -0.242485 -1.770090 18 6 0 2.652168 -0.968557 1.055229 19 6 0 -5.304170 -1.134883 0.170774 20 6 0 -4.851000 -0.456610 -2.113593 21 6 0 -3.122149 2.659646 1.390297 22 6 0 2.404218 -1.316036 2.361015 23 6 0 -5.722416 -0.899785 -1.130730 24 6 0 3.948877 -0.565543 0.491437 25 6 0 -2.665698 3.762724 -0.326436 26 6 0 5.113815 -0.522502 1.273529 27 6 0 4.033858 -0.212283 -0.863925 28 6 0 6.325768 -0.139234 0.723640 29 6 0 5.240864 0.172613 -1.425711 30 6 0 6.396817 0.211577 -0.633213 31 6 0 7.644689 0.607344 -1.205053 32 1 0 -1.527030 -2.012003 1.020957 33 1 0 -0.380155 1.026617 1.182500 34 1 0 -1.859326 0.401282 1.947618 35 1 0 -0.152185 -2.100517 -1.710746 36 1 0 -1.796840 -2.677965 -1.370240 37 1 0 -0.403919 -3.479712 -0.623553 38 1 0 -1.072260 1.245531 -1.315176 39 1 0 -2.815621 0.095718 -2.522176 40 1 0 -5.989074 -1.482686 0.934831 41 1 0 -5.210874 -0.286121 -3.121967 42 1 0 -3.535542 2.282942 2.315540 43 1 0 3.087329 -1.361044 3.197089 44 1 0 -2.680002 4.529053 -1.089430 45 1 0 5.080909 -0.791538 2.323996 46 1 0 3.135414 -0.243962 -1.469674 47 1 0 7.219386 -0.110163 1.337836 48 1 0 5.294569 0.443838 -2.474753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075916 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722130 3.130651 4.811922 7 N 5.930664 4.755768 6.548543 2.772488 1.351442 8 N 7.156478 5.002135 6.401261 4.786119 2.189802 9 N 9.352683 12.862701 15.805469 9.564817 11.111321 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081850 6.380764 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980077 4.400981 5.660120 19 C 6.536703 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959274 3.843805 6.111069 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140504 5.872916 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641548 11.141221 5.201009 6.619007 25 C 7.072798 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717189 12.437701 6.551359 7.703757 27 C 4.977178 8.087673 11.095673 4.948834 6.754325 28 C 6.077504 9.996691 13.545185 7.479543 8.732944 29 C 6.294681 9.450809 12.318397 6.117839 7.904446 30 C 6.767070 10.331955 13.496379 7.297636 8.827508 31 C 8.191640 11.723466 14.757407 8.524313 10.067789 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270990 3.895894 7.443248 2.596929 2.072904 34 H 3.416334 2.313921 6.347231 3.356059 2.059650 35 H 4.384977 4.944196 6.934363 2.537869 5.198580 36 H 4.784386 3.888624 5.443977 3.110523 5.176052 37 H 3.821411 4.585681 7.064960 3.851812 5.940625 38 H 5.208252 4.606877 6.390209 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851440 40 H 6.938236 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866810 3.475226 6.139357 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186078 6.699460 44 H 8.005958 6.396880 7.120185 4.610760 3.131548 45 H 4.433125 8.677449 12.667096 7.032789 7.909968 46 H 4.909745 7.483961 10.182886 4.049920 6.147656 47 H 6.775523 10.845040 14.532570 8.508639 9.613490 48 H 7.118557 9.938788 12.446143 6.288775 8.243789 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613554 10.717752 12.704483 0.000000 10 C 3.235822 2.974533 4.501508 10.399024 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588011 2.428959 3.609080 10.453630 1.547259 13 C 4.676164 3.424828 4.416697 11.841527 1.535095 14 C 3.026057 5.383571 7.029997 10.099498 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702992 12.939792 2.577683 17 C 5.504728 3.703608 4.731825 12.236994 2.548759 18 C 1.377612 5.989427 7.754266 6.865815 4.444629 19 C 6.855702 5.240299 5.255675 14.236507 3.867899 20 C 6.839808 4.733163 5.278844 13.590106 3.844845 21 C 6.058151 2.198942 1.324473 12.296503 3.606686 22 C 2.315172 6.471042 7.940654 7.774611 4.816446 23 C 7.399808 5.388303 5.502413 14.509304 4.332995 24 C 2.454826 6.710396 8.605263 5.395751 5.557500 25 C 6.398170 1.323693 1.353545 11.752715 4.127464 26 C 3.746104 7.844124 9.620913 4.833157 6.830054 27 C 2.830774 6.578283 8.656202 4.833733 5.641953 28 C 4.880664 8.714320 10.557645 3.511189 7.934397 29 C 4.216427 7.589473 9.682777 3.511438 6.933387 30 C 5.073956 8.604846 10.590791 2.591975 7.984590 31 C 6.468515 9.740792 11.732048 1.163403 9.303490 32 H 3.329300 4.966681 6.102425 10.940451 2.143384 33 H 2.968738 2.734494 4.159891 9.481126 2.160950 34 H 4.073039 3.303544 3.919835 11.137669 2.194401 35 H 2.799425 5.293304 7.178512 9.319611 2.833969 36 H 4.064470 5.510482 6.986906 11.066655 2.768336 37 H 3.257083 6.387255 7.988586 10.134651 3.502392 38 H 3.793040 1.917694 4.052202 9.744828 1.934180 39 H 5.279633 3.545860 4.959918 11.538301 2.710562 40 H 7.586500 6.078248 5.814403 15.074204 4.730544 41 H 7.581764 5.306430 5.862088 14.000433 4.714285 42 H 6.411706 3.228129 2.153186 12.902554 4.016869 43 H 3.359291 7.332821 8.684259 7.746476 5.836373 44 H 7.099472 2.103222 2.150451 11.912631 4.961054 45 H 4.111195 8.215004 9.827291 5.633538 7.107935 46 H 2.449447 5.890252 8.050046 5.652385 4.881755 47 H 5.847228 9.636970 11.397969 3.494361 8.904542 48 H 4.844671 7.767297 9.924249 3.495017 7.272339 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532380 24 C 4.942847 5.583407 7.054602 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689011 8.337949 6.625998 4.732208 27 C 5.223897 5.877175 7.086933 5.359100 4.123814 28 C 7.366372 7.826539 9.445906 7.698083 5.979929 29 C 6.586787 7.142398 8.357137 6.633830 5.509511 30 C 7.548997 8.030349 9.460030 7.706642 6.310261 31 C 8.923409 9.354761 10.760558 9.011840 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190905 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733029 3.787252 3.751532 39 H 3.766807 3.870739 2.131098 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873558 3.943596 6.408216 5.626193 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835342 8.594934 6.947795 4.863973 46 H 4.570995 5.313866 6.256691 4.578296 3.716736 47 H 8.305868 8.711006 10.422564 8.681278 6.876334 48 H 7.049162 7.596717 8.616372 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309081 6.827801 4.543886 4.997722 22 C 6.662685 7.301187 1.373790 8.015561 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809830 1.470284 9.276090 9.178011 25 C 4.912316 4.342185 7.250774 5.585276 5.076638 26 C 9.127113 9.158262 2.511240 10.494069 10.524946 27 C 8.141647 7.607442 2.482774 9.440368 8.975638 28 C 10.326693 10.156570 3.780616 11.685565 11.535630 29 C 9.463126 8.776813 3.762801 10.745047 10.134832 30 C 10.483379 9.991459 4.273867 11.805610 11.364479 31 C 11.830072 11.210598 5.702420 13.137777 12.573770 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471892 5.749144 34 H 2.893270 4.122076 4.798583 4.169404 5.116594 35 H 4.550982 3.846256 4.098335 5.569157 4.994355 36 H 3.348036 3.009738 5.347770 4.130034 3.849011 37 H 4.528145 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715221 4.803167 7.102703 4.405632 5.371479 43 H 7.581471 8.341007 2.220580 8.923395 9.593666 44 H 5.798616 4.892381 7.953321 6.368245 5.533441 45 H 9.240211 9.540841 2.745885 10.611508 10.883345 46 H 7.392123 6.661553 2.670898 8.643575 8.015152 47 H 11.250893 11.180224 4.655769 12.619490 12.558926 48 H 9.811376 8.868650 4.630109 11.037411 10.191851 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078042 8.854814 0.000000 24 C 7.823630 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632885 7.947038 0.000000 26 C 8.830107 3.025597 11.106156 1.403782 9.024626 27 C 8.033549 3.778126 9.784105 1.403217 7.808561 28 C 9.876299 4.409582 12.213757 2.425957 9.857708 29 C 9.168163 4.960033 11.019553 2.426841 8.752773 30 C 10.034856 5.219181 12.180248 2.803777 9.738271 31 C 11.263773 6.624105 13.452005 4.232348 10.818155 32 H 4.950265 4.211275 4.844383 5.688426 6.038171 33 H 3.198202 3.824873 6.132031 4.664017 3.871289 34 H 2.646797 4.614964 5.108078 6.065512 4.137735 35 H 6.410640 4.871329 5.727621 4.901475 6.527761 36 H 6.153624 5.781523 4.316183 6.398549 6.582318 37 H 7.009713 4.634089 5.932930 5.355597 7.593208 38 H 3.677138 5.671146 5.124485 5.635215 3.138935 39 H 4.687764 7.285968 3.372922 7.434888 4.276761 40 H 5.058224 8.515229 2.162735 9.990026 6.336399 41 H 5.779346 9.439992 2.145526 9.850675 5.539500 42 H 1.081145 6.945175 5.175803 8.213266 3.150622 43 H 7.614989 1.080595 9.826209 2.948837 8.471455 44 H 3.136753 8.480562 6.223364 8.508588 1.081491 45 H 8.948330 2.727846 11.342781 2.165836 9.368885 46 H 7.467761 4.044524 8.888539 2.147345 7.142368 47 H 10.706163 5.068221 13.198771 3.408811 10.746346 48 H 9.523106 5.902198 11.179699 3.409988 8.887976 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394518 33 H 5.708919 5.020581 6.821961 6.255233 7.063175 34 H 7.066291 6.558266 8.293735 7.864117 8.652200 35 H 6.255141 4.669635 7.192825 5.859466 7.028249 36 H 7.706665 6.350825 8.763917 7.593296 8.719442 37 H 6.541361 5.516134 7.632982 6.771005 7.737941 38 H 6.935045 5.329286 7.797766 6.404600 7.571079 39 H 8.812805 7.054078 9.703376 8.131119 9.404818 40 H 11.149476 10.261999 12.389706 11.594123 12.599190 41 H 11.223879 9.516789 12.161594 10.598422 11.881923 42 H 9.152468 8.580848 10.278449 9.771169 10.565862 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583599 8.222350 10.304563 9.046092 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382978 3.251866 0.000000 34 H 10.015393 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045566 2.473856 4.854832 4.877627 1.774130 38 H 8.740973 4.034335 2.601022 3.460932 3.492714 39 H 10.555314 4.319346 4.530198 4.581149 3.546232 40 H 13.958038 4.494155 6.149628 4.650795 6.438173 41 H 13.028367 5.806306 6.602088 6.116052 5.556430 42 H 11.840598 4.914938 3.580307 2.546705 6.846371 43 H 6.634978 5.143113 4.667219 5.397812 5.926897 44 H 11.045018 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844874 5.867871 7.052046 6.736308 46 H 4.596554 5.573832 4.583407 6.086186 3.783282 47 H 2.676188 8.956406 7.685663 9.113530 8.221643 48 H 2.676179 8.048936 6.776254 8.410552 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931214 6.132751 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357773 4.701716 43 H 6.815415 5.592395 6.667604 8.347273 9.354876 44 H 7.266356 8.338939 3.662965 4.661074 7.154620 45 H 8.031775 6.782158 7.433351 9.307405 11.178193 46 H 5.501035 4.869588 4.466204 6.052930 9.516952 47 H 9.758053 8.562458 8.810662 10.753764 13.285694 48 H 7.826474 7.161980 6.521031 8.117796 11.943926 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610400 0.000000 44 H 5.807101 4.167826 9.291372 0.000000 45 H 11.654817 9.148537 2.249664 10.009590 0.000000 46 H 8.508371 8.075564 4.798839 7.532949 4.298456 47 H 13.207277 11.061254 4.700576 11.198742 2.451503 48 H 10.550643 10.212740 6.348172 9.066526 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011745292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000454 -0.000003158 -0.000002093 2 9 0.000000313 -0.000002317 -0.000000765 3 9 -0.000000151 0.000001423 -0.000000211 4 8 -0.000000196 0.000001490 0.000000590 5 7 0.000000064 -0.000001035 0.000002884 6 7 0.000000102 -0.000000227 -0.000001343 7 7 -0.000000213 0.000000360 0.000003740 8 7 -0.000000038 -0.000001081 0.000005225 9 7 -0.000000324 0.000002433 -0.000000003 10 6 0.000000006 0.000000073 0.000000091 11 6 0.000000112 -0.000000385 -0.000001677 12 6 0.000000099 -0.000001357 0.000001322 13 6 -0.000000032 0.000000421 0.000000015 14 6 -0.000000024 0.000001096 -0.000002855 15 6 0.000000198 -0.000001057 -0.000001666 16 6 0.000000104 -0.000000791 -0.000000371 17 6 -0.000000286 0.000001987 0.000000292 18 6 0.000000201 -0.000001185 -0.000001469 19 6 0.000000053 -0.000000475 -0.000000515 20 6 -0.000000292 0.000002344 0.000000281 21 6 0.000000046 -0.000001850 0.000003873 22 6 0.000000421 -0.000002821 -0.000001885 23 6 -0.000000124 0.000001105 -0.000000152 24 6 0.000000088 -0.000000457 -0.000001145 25 6 -0.000000229 0.000000218 0.000005175 26 6 0.000000188 -0.000001362 -0.000001282 27 6 -0.000000146 0.000001215 -0.000000721 28 6 0.000000089 -0.000000647 -0.000000905 29 6 -0.000000300 0.000001974 -0.000000491 30 6 -0.000000146 0.000001041 -0.000000537 31 6 -0.000000030 0.000001865 -0.000000356 32 1 0.000000233 -0.000001354 -0.000002127 33 1 0.000000127 -0.000001497 0.000001431 34 1 0.000000262 -0.000002510 0.000000892 35 1 -0.000000155 0.000002072 -0.000002444 36 1 -0.000000085 0.000001576 -0.000002913 37 1 0.000000068 0.000000722 -0.000004101 38 1 -0.000000252 0.000001547 0.000001803 39 1 -0.000000374 0.000002938 0.000000647 40 1 0.000000208 -0.000001448 -0.000000817 41 1 -0.000000445 0.000003568 0.000000538 42 1 0.000000231 -0.000003042 0.000003470 43 1 0.000000530 -0.000003818 -0.000002020 44 1 -0.000000375 0.000001179 0.000006086 45 1 0.000000382 -0.000002648 -0.000001621 46 1 -0.000000199 0.000001929 -0.000000648 47 1 0.000000220 -0.000001331 -0.000001081 48 1 -0.000000382 0.000003276 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000022 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 119 DE= -3.27D-11 DEPred=-3.86D-12 R= 8.48D+00 Trust test= 8.48D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00207 0.00316 0.00349 0.00514 Eigenvalues --- 0.00560 0.00998 0.01143 0.01414 0.01504 Eigenvalues --- 0.01796 0.01852 0.01982 0.02046 0.02066 Eigenvalues --- 0.02129 0.02146 0.02152 0.02165 0.02175 Eigenvalues --- 0.02190 0.02196 0.02205 0.02227 0.02233 Eigenvalues --- 0.02238 0.02261 0.02268 0.02286 0.02451 Eigenvalues --- 0.02505 0.02672 0.02919 0.03032 0.03872 Eigenvalues --- 0.04860 0.04935 0.05381 0.05587 0.05635 Eigenvalues --- 0.05691 0.05900 0.06107 0.06458 0.06844 Eigenvalues --- 0.07366 0.08080 0.09145 0.09327 0.12396 Eigenvalues --- 0.13626 0.14606 0.15344 0.15965 0.15983 Eigenvalues --- 0.16004 0.16005 0.16015 0.16023 0.16063 Eigenvalues --- 0.16074 0.16113 0.16525 0.16780 0.17326 Eigenvalues --- 0.18086 0.18870 0.20118 0.21106 0.22198 Eigenvalues --- 0.22649 0.22786 0.23164 0.23821 0.24135 Eigenvalues --- 0.24140 0.24324 0.24728 0.24966 0.25112 Eigenvalues --- 0.25138 0.25903 0.25915 0.26720 0.27306 Eigenvalues --- 0.28139 0.28697 0.29446 0.30747 0.31545 Eigenvalues --- 0.32384 0.33242 0.34079 0.34448 0.34518 Eigenvalues --- 0.34543 0.34677 0.34902 0.34919 0.35358 Eigenvalues --- 0.35428 0.35473 0.35503 0.35509 0.35562 Eigenvalues --- 0.35582 0.35676 0.35949 0.36200 0.36395 Eigenvalues --- 0.37673 0.41322 0.41586 0.42418 0.42809 Eigenvalues --- 0.42996 0.43761 0.44659 0.45631 0.46387 Eigenvalues --- 0.46728 0.46977 0.47155 0.47601 0.48113 Eigenvalues --- 0.48232 0.49039 0.49797 0.50422 0.52038 Eigenvalues --- 0.53254 0.54156 0.55875 0.56711 0.61161 Eigenvalues --- 0.63475 0.67697 1.27040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-8.63730335D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60447 0.39553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 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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=-3.004763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714528 2.562698 2 9 0 -3.569186 -1.142753 1.731913 3 9 0 -7.010348 -1.112174 -1.438191 4 8 0 -0.873558 0.290259 -1.258489 5 7 0 -2.130703 2.040710 0.730737 6 7 0 1.550273 -1.017726 0.229862 7 7 0 -1.823366 2.743135 -0.382159 8 7 0 -3.484766 3.761562 0.751139 9 7 0 8.660950 0.929701 -1.670669 10 6 0 -1.561301 -0.209820 -0.138804 11 6 0 -0.886716 -1.562270 0.256174 12 6 0 -1.438138 0.801591 1.025622 13 6 0 -3.038210 -0.457606 -0.476236 14 6 0 -0.805314 -2.513707 -0.940733 15 6 0 0.478421 -1.383343 0.866208 16 6 0 -3.968980 -0.907485 0.461860 17 6 0 -3.519365 -0.242489 -1.770089 18 6 0 2.652166 -0.968565 1.055228 19 6 0 -5.304171 -1.134875 0.170783 20 6 0 -4.851006 -0.456611 -2.113588 21 6 0 -3.122131 2.659651 1.390292 22 6 0 2.404217 -1.316053 2.361012 23 6 0 -5.722420 -0.899779 -1.130720 24 6 0 3.948873 -0.565544 0.491438 25 6 0 -2.665685 3.762722 -0.326447 26 6 0 5.113811 -0.522503 1.273532 27 6 0 4.033853 -0.212277 -0.863921 28 6 0 6.325763 -0.139228 0.723645 29 6 0 5.240858 0.172627 -1.425705 30 6 0 6.396811 0.211591 -0.633206 31 6 0 7.644682 0.607366 -1.205044 32 1 0 -1.527034 -2.012007 1.020955 33 1 0 -0.380146 1.026611 1.182489 34 1 0 -1.859318 0.401283 1.947613 35 1 0 -0.152188 -2.100528 -1.710747 36 1 0 -1.796845 -2.677970 -1.370242 37 1 0 -0.403927 -3.479721 -0.623554 38 1 0 -1.072258 1.245521 -1.315185 39 1 0 -2.815626 0.095708 -2.522178 40 1 0 -5.989075 -1.482672 0.934844 41 1 0 -5.210882 -0.286125 -3.121961 42 1 0 -3.535521 2.282952 2.315538 43 1 0 3.087328 -1.361066 3.197085 44 1 0 -2.679990 4.529048 -1.089442 45 1 0 5.080906 -0.791545 2.323997 46 1 0 3.135410 -0.243955 -1.469671 47 1 0 7.219381 -0.110157 1.337841 48 1 0 5.294563 0.443858 -2.474745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611016 4.273457 6.297563 0.000000 5 N 5.075925 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336727 8.722130 3.130651 4.811912 7 N 5.930674 4.755766 6.548541 2.772487 1.351442 8 N 7.156486 5.002135 6.401265 4.786120 2.189802 9 N 9.352683 12.862692 15.805470 9.564812 11.111295 10 C 3.861519 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672600 2.969963 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919236 14 C 3.916171 4.081854 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400983 5.660112 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959281 3.843806 6.111073 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140509 5.872917 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641541 11.141221 5.201008 6.618994 25 C 7.072807 5.396003 6.623947 4.017265 2.090255 26 C 4.702404 8.717182 12.437700 6.551359 7.703744 27 C 4.977178 8.087666 11.095674 4.948830 6.754306 28 C 6.077504 9.996683 13.545184 7.479541 8.732926 29 C 6.294681 9.450801 12.318398 6.117834 7.904423 30 C 6.767070 10.331947 13.496379 7.297632 8.827486 31 C 8.191641 11.723457 14.757407 8.524308 10.067764 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271001 3.895893 7.443248 2.596929 2.072904 34 H 3.416339 2.313919 6.347230 3.356059 2.059650 35 H 4.384973 4.944200 6.934370 2.537868 5.198579 36 H 4.784382 3.888631 5.443983 3.110519 5.176052 37 H 3.821403 4.585684 7.064963 3.851811 5.940625 38 H 5.208261 4.606876 6.390208 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866815 3.475228 6.139364 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186084 6.699463 44 H 8.005968 6.396878 7.120184 4.610760 3.131548 45 H 4.433125 8.677442 12.667094 7.032791 7.909959 46 H 4.909744 7.483954 10.182887 4.049915 6.147637 47 H 6.775523 10.845031 14.532569 8.508638 9.613474 48 H 7.118557 9.938780 12.446144 6.288767 8.243763 6 7 8 9 10 6 N 0.000000 7 N 5.089213 0.000000 8 N 6.961677 2.254286 0.000000 9 N 7.613554 10.717727 12.704448 0.000000 10 C 3.235819 2.974532 4.501510 10.399016 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588001 2.428959 3.609080 10.453611 1.547259 13 C 4.676162 3.424827 4.416700 11.841522 1.535095 14 C 3.026060 5.383569 7.029999 10.099506 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525227 4.317761 4.702993 12.939786 2.577683 17 C 5.504728 3.703608 4.731829 12.236993 2.548759 18 C 1.377612 5.989423 7.754257 6.865815 4.444628 19 C 6.855700 5.240297 5.255677 14.236503 3.867899 20 C 6.839809 4.733162 5.278849 13.590106 3.844845 21 C 6.058141 2.198942 1.324473 12.296471 3.606687 22 C 2.315172 6.471047 7.940654 7.774611 4.816448 23 C 7.399808 5.388301 5.502417 14.509303 4.332995 24 C 2.454826 6.710385 8.605247 5.395751 5.557497 25 C 6.398161 1.323693 1.353545 11.752685 4.127464 26 C 3.746104 7.844114 9.620896 4.833157 6.830051 27 C 2.830774 6.578265 8.656180 4.833733 5.641946 28 C 4.880664 8.714305 10.557623 3.511189 7.934392 29 C 4.216427 7.589451 9.682749 3.511438 6.933380 30 C 5.073956 8.604827 10.590763 2.591975 7.984583 31 C 6.468515 9.740769 11.732016 1.163403 9.303483 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968726 2.734495 4.159890 9.481103 2.160950 34 H 4.073029 3.303544 3.919835 11.137649 2.194401 35 H 2.799428 5.293302 7.178513 9.319618 2.833969 36 H 4.064473 5.510479 6.986909 11.066662 2.768336 37 H 3.257090 6.387254 7.988587 10.134666 3.502392 38 H 3.793037 1.917693 4.052203 9.744817 1.934180 39 H 5.279634 3.545861 4.959923 11.538301 2.710562 40 H 7.586498 6.078246 5.814405 15.074199 4.730544 41 H 7.581766 5.306429 5.862094 14.000435 4.714285 42 H 6.411695 3.228129 2.153186 12.902521 4.016872 43 H 3.359291 7.332828 8.684261 7.746477 5.836376 44 H 7.099465 2.103222 2.150451 11.912600 4.961053 45 H 4.111195 8.214999 9.827278 5.633539 7.107933 46 H 2.449447 5.890233 8.050024 5.652386 4.881748 47 H 5.847228 9.636957 11.397946 3.494361 8.904538 48 H 4.844670 7.767271 9.924217 3.495017 7.272330 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457007 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942847 5.583395 7.054600 5.333737 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689000 8.337947 6.626002 4.732208 27 C 5.223897 5.877159 7.086930 5.359107 4.123814 28 C 7.366372 7.826525 9.445902 7.698088 5.979929 29 C 6.586787 7.142380 8.357132 6.633837 5.509511 30 C 7.548997 8.030332 9.460026 7.706648 6.310261 31 C 8.923409 9.354743 10.760554 9.011847 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626190 43 H 4.947976 5.465545 7.199427 5.796790 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835334 8.594933 6.947797 4.863974 46 H 4.570995 5.313849 6.256688 4.578302 3.716735 47 H 8.305868 8.710993 10.422560 8.681283 6.876334 48 H 7.049162 7.596697 8.616367 6.950459 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309086 6.827791 4.543889 4.997727 22 C 6.662683 7.301189 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925288 7.809831 1.470284 9.276087 9.178012 25 C 4.912315 4.342187 7.250768 5.585275 5.076639 26 C 9.127109 9.158262 2.511240 10.494065 10.524946 27 C 8.141643 7.607441 2.482774 9.440366 8.975639 28 C 10.326688 10.156570 3.780616 11.685561 11.535631 29 C 9.463121 8.776812 3.762801 10.745044 10.134833 30 C 10.483373 9.991458 4.273868 11.805607 11.364480 31 C 11.830067 11.210597 5.702421 13.137774 12.573771 32 H 2.737819 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632057 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846260 4.098336 5.569163 4.994360 36 H 3.348042 3.009738 5.347772 4.130041 3.849013 37 H 4.528148 4.636827 4.296966 5.490143 5.579956 38 H 4.022974 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803173 7.102691 4.405637 5.371486 43 H 7.581469 8.341009 2.220580 8.923392 9.593666 44 H 5.798615 4.892382 7.953317 6.368243 5.533442 45 H 9.240207 9.540842 2.745886 10.611505 10.883345 46 H 7.392120 6.661552 2.670898 8.643573 8.015153 47 H 11.250888 11.180224 4.655769 12.619486 12.558926 48 H 9.811371 8.868649 4.630109 11.037408 10.191852 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823613 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632886 7.947025 0.000000 26 C 8.830090 3.025597 11.106155 1.403782 9.024613 27 C 8.033528 3.778126 9.784105 1.403217 7.808541 28 C 9.876277 4.409582 12.213755 2.425957 9.857690 29 C 9.168136 4.960033 11.019553 2.426841 8.752747 30 C 10.034829 5.219181 12.180247 2.803777 9.738247 31 C 11.263743 6.624105 13.452004 4.232348 10.818127 32 H 4.950267 4.211275 4.844380 5.688427 6.038171 33 H 3.198201 3.824875 6.132031 4.664002 3.871290 34 H 2.646797 4.614961 5.108078 6.065499 4.137735 35 H 6.410641 4.871328 5.727627 4.901479 6.527760 36 H 6.153627 5.781522 4.316187 6.398552 6.582317 37 H 7.009715 4.634087 5.932932 5.355605 7.593207 38 H 3.677139 5.671153 5.124485 5.635211 3.138935 39 H 4.687769 7.285971 3.372922 7.434890 4.276764 40 H 5.058226 8.515225 2.162735 9.990022 6.336398 41 H 5.779351 9.439993 2.145526 9.850677 5.539502 42 H 1.081145 6.945171 5.175810 8.213247 3.150622 43 H 7.614989 1.080595 9.826207 2.948837 8.471461 44 H 3.136752 8.480566 6.223364 8.508577 1.081491 45 H 8.948317 2.727846 11.342779 2.165836 9.368878 46 H 7.467740 4.044523 8.888540 2.147345 7.142347 47 H 10.706141 5.068221 13.198769 3.408811 10.746328 48 H 9.523077 5.902198 11.179699 3.409988 8.887946 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708906 5.020560 6.821945 6.255210 7.063154 34 H 7.066278 6.558250 8.293720 7.864099 8.652183 35 H 6.255144 4.669641 7.192830 5.859473 7.028255 36 H 7.706669 6.350830 8.763922 7.593302 8.719448 37 H 6.541369 5.516146 7.632992 6.771019 7.737953 38 H 6.935043 5.329277 7.797761 6.404589 7.571070 39 H 8.812807 7.054079 9.703378 8.131120 9.404819 40 H 11.149471 10.261995 12.389700 11.594119 12.599185 41 H 11.223881 9.516792 12.161597 10.598425 11.881925 42 H 9.152448 8.580826 10.278425 9.771142 10.565834 43 H 2.917170 4.325205 4.254204 5.325419 5.300666 44 H 9.583587 8.222330 10.304546 9.046066 10.061655 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382955 3.251868 0.000000 34 H 10.015374 2.606353 1.778875 0.000000 35 H 8.269196 3.059450 4.266354 4.749416 0.000000 36 H 9.998157 2.496823 4.716714 4.527015 1.776029 37 H 9.045580 2.473855 4.854831 4.877628 1.774130 38 H 8.740962 4.034335 2.601023 3.460932 3.492713 39 H 10.555315 4.319343 4.530199 4.581150 3.546234 40 H 13.958034 4.494154 6.149627 4.650794 6.438179 41 H 13.028370 5.806303 6.602089 6.116052 5.556435 42 H 11.840567 4.914941 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667223 5.397811 5.926895 44 H 11.044990 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867863 7.052036 6.736310 46 H 4.596554 5.573832 4.583385 6.086170 3.783289 47 H 2.676188 8.956406 7.685647 9.113515 8.221647 48 H 2.676179 8.048936 6.776229 8.410533 6.060090 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712193 2.412101 0.000000 40 H 4.931222 6.132755 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420181 7.187040 4.508446 5.357778 4.701720 43 H 6.815413 5.592391 6.667611 8.347277 9.354871 44 H 7.266354 8.338939 3.662965 4.661076 7.154619 45 H 8.031778 6.782163 7.433352 9.307408 11.178188 46 H 5.501041 4.869600 4.466193 6.052930 9.516950 47 H 9.758058 8.562467 8.810658 10.753766 13.285688 48 H 7.826481 7.161995 6.521016 8.117796 11.943923 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485520 7.610396 0.000000 44 H 5.807102 4.167826 9.291379 0.000000 45 H 11.654819 9.148520 2.249665 10.009584 0.000000 46 H 8.508374 8.075543 4.798839 7.532928 4.298456 47 H 13.207279 11.061229 4.700576 11.198726 2.451503 48 H 10.550646 10.212711 6.348173 9.066495 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014237478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2434 721. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000458 -0.000003124 -0.000002099 2 9 0.000000299 -0.000002325 -0.000000768 3 9 -0.000000187 0.000001414 -0.000000227 4 8 -0.000000204 0.000001499 0.000000616 5 7 -0.000000003 -0.000000990 0.000002938 6 7 0.000000042 -0.000000237 -0.000001366 7 7 -0.000000207 0.000000322 0.000003821 8 7 -0.000000099 -0.000001099 0.000005262 9 7 -0.000000293 0.000002431 -0.000000020 10 6 -0.000000055 0.000000079 0.000000095 11 6 0.000000128 -0.000000400 -0.000001667 12 6 0.000000106 -0.000001334 0.000001308 13 6 -0.000000075 0.000000405 0.000000012 14 6 -0.000000029 0.000001105 -0.000002848 15 6 0.000000183 -0.000001080 -0.000001681 16 6 0.000000150 -0.000000756 -0.000000467 17 6 -0.000000223 0.000001987 0.000000383 18 6 0.000000217 -0.000001196 -0.000001463 19 6 0.000000079 -0.000000486 -0.000000486 20 6 -0.000000276 0.000002358 0.000000251 21 6 0.000000138 -0.000001950 0.000003837 22 6 0.000000405 -0.000002820 -0.000001840 23 6 -0.000000123 0.000001088 -0.000000114 24 6 0.000000097 -0.000000439 -0.000001180 25 6 -0.000000199 0.000000285 0.000005089 26 6 0.000000239 -0.000001345 -0.000001275 27 6 -0.000000113 0.000001224 -0.000000734 28 6 0.000000121 -0.000000604 -0.000001047 29 6 -0.000000181 0.000001974 -0.000000427 30 6 -0.000000107 0.000001042 -0.000000557 31 6 -0.000000247 0.000001802 -0.000000252 32 1 0.000000252 -0.000001348 -0.000002140 33 1 0.000000124 -0.000001497 0.000001435 34 1 0.000000277 -0.000002501 0.000000877 35 1 -0.000000157 0.000002067 -0.000002447 36 1 -0.000000076 0.000001576 -0.000002911 37 1 0.000000070 0.000000719 -0.000004105 38 1 -0.000000249 0.000001529 0.000001800 39 1 -0.000000386 0.000002948 0.000000649 40 1 0.000000205 -0.000001455 -0.000000823 41 1 -0.000000455 0.000003571 0.000000530 42 1 0.000000233 -0.000003030 0.000003435 43 1 0.000000546 -0.000003809 -0.000002014 44 1 -0.000000377 0.000001199 0.000006080 45 1 0.000000359 -0.000002650 -0.000001605 46 1 -0.000000210 0.000001927 -0.000000655 47 1 0.000000194 -0.000001332 -0.000001087 48 1 -0.000000390 0.000003256 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000013 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 120 DE= 5.91D-12 DEPred=-3.00D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00245 0.00313 0.00351 0.00512 Eigenvalues --- 0.00547 0.01001 0.01132 0.01413 0.01504 Eigenvalues --- 0.01796 0.01850 0.01983 0.02045 0.02067 Eigenvalues --- 0.02129 0.02145 0.02153 0.02165 0.02175 Eigenvalues --- 0.02189 0.02196 0.02205 0.02228 0.02234 Eigenvalues --- 0.02238 0.02261 0.02268 0.02285 0.02450 Eigenvalues --- 0.02505 0.02675 0.02934 0.03043 0.03877 Eigenvalues --- 0.04858 0.04936 0.05394 0.05589 0.05637 Eigenvalues --- 0.05692 0.05903 0.06103 0.06459 0.06846 Eigenvalues --- 0.07365 0.08080 0.09144 0.09322 0.12391 Eigenvalues --- 0.13605 0.14583 0.15370 0.15960 0.15984 Eigenvalues --- 0.16003 0.16004 0.16015 0.16022 0.16061 Eigenvalues --- 0.16076 0.16113 0.16518 0.16810 0.17324 Eigenvalues --- 0.18090 0.18894 0.20111 0.21076 0.22201 Eigenvalues --- 0.22648 0.22772 0.23169 0.23827 0.24099 Eigenvalues --- 0.24161 0.24316 0.24725 0.24966 0.25109 Eigenvalues --- 0.25137 0.25908 0.25928 0.26716 0.27323 Eigenvalues --- 0.28214 0.28723 0.29444 0.30783 0.31570 Eigenvalues --- 0.32393 0.33320 0.34013 0.34448 0.34516 Eigenvalues --- 0.34541 0.34678 0.34889 0.34919 0.35357 Eigenvalues --- 0.35429 0.35474 0.35501 0.35510 0.35566 Eigenvalues --- 0.35583 0.35676 0.35947 0.36193 0.36408 Eigenvalues --- 0.37682 0.41304 0.41576 0.42420 0.42820 Eigenvalues --- 0.42983 0.43787 0.44656 0.45622 0.46385 Eigenvalues --- 0.46775 0.46978 0.47222 0.47601 0.48125 Eigenvalues --- 0.48251 0.49032 0.49743 0.50453 0.52053 Eigenvalues --- 0.53274 0.54141 0.55900 0.56710 0.61190 Eigenvalues --- 0.63475 0.67787 1.27049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.32872271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.88751552D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 -0.00000 -0.00000 -0.72532 D7 1.39714 0.00000 0.00000 -0.00000 -0.00000 1.39714 D8 3.11390 0.00000 0.00000 -0.00000 -0.00000 3.11390 D9 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 -0.00000 0.00000 -0.00000 -0.00000 -0.98135 D11 1.10579 -0.00000 0.00000 -0.00000 -0.00000 1.10579 D12 -3.11957 -0.00000 0.00000 -0.00000 -0.00000 -3.11958 D13 2.12754 -0.00000 0.00000 -0.00000 -0.00000 2.12754 D14 -2.06851 -0.00000 0.00000 -0.00000 -0.00000 -2.06851 D15 -0.01068 -0.00000 0.00000 -0.00000 -0.00000 -0.01069 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 0.00000 0.00000 0.00000 0.00000 -3.11536 D19 0.03307 -0.00000 0.00000 0.00000 0.00000 0.03307 D20 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D21 -3.12053 0.00000 0.00000 -0.00000 -0.00000 -3.12054 D22 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D24 0.00593 -0.00000 0.00000 0.00000 0.00000 0.00593 D25 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 0.00000 -0.00000 -0.00000 -0.92419 D31 1.24686 -0.00000 0.00000 -0.00000 -0.00000 1.24686 D32 -2.98856 -0.00000 0.00000 -0.00000 -0.00000 -2.98856 D33 -2.99430 -0.00000 0.00000 -0.00000 -0.00000 -2.99430 D34 -0.82325 -0.00000 0.00000 -0.00000 -0.00000 -0.82325 D35 1.22451 -0.00000 0.00000 -0.00000 -0.00000 1.22451 D36 1.17201 -0.00000 0.00000 -0.00000 -0.00000 1.17201 D37 -2.94012 -0.00000 0.00000 -0.00000 -0.00000 -2.94013 D38 -0.89236 -0.00000 0.00000 -0.00000 -0.00000 -0.89236 D39 1.15754 0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 -0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 0.00000 0.00000 -3.07496 D43 1.12360 0.00000 0.00000 0.00000 0.00000 1.12360 D44 -0.97643 0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13008 -0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 -0.00000 0.00000 -0.00000 -0.00000 -3.09928 D49 0.04732 -0.00000 0.00000 -0.00000 -0.00000 0.04731 D50 1.12370 -0.00000 0.00000 -0.00000 -0.00000 1.12370 D51 -2.01290 -0.00000 0.00000 -0.00000 -0.00000 -2.01290 D52 -0.98914 -0.00000 0.00000 -0.00000 -0.00000 -0.98915 D53 2.15745 -0.00000 0.00000 -0.00000 -0.00000 2.15745 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06327 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07246 0.00000 0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 0.00000 0.00000 -0.00000 -0.00000 3.10748 D59 1.01961 0.00000 0.00000 -0.00000 -0.00000 1.01961 D60 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92771 -0.00000 0.00000 -0.00001 -0.00001 1.92770 D64 -1.24522 -0.00000 0.00000 -0.00001 -0.00001 -1.24523 D65 -2.17223 -0.00000 0.00000 -0.00001 -0.00001 -2.17224 D66 0.93803 -0.00000 0.00000 -0.00001 -0.00001 0.93802 D67 -0.11001 -0.00000 0.00000 -0.00001 -0.00001 -0.11002 D68 3.00025 -0.00000 0.00000 -0.00001 -0.00001 3.00024 D69 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11815 -0.00000 0.00000 -0.00003 -0.00003 -3.11818 D90 0.02379 -0.00000 0.00000 -0.00003 -0.00003 0.02376 D91 0.02253 -0.00000 0.00000 -0.00004 -0.00004 0.02250 D92 -3.11871 -0.00000 0.00000 -0.00004 -0.00004 -3.11875 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 0.00000 -0.00001 -0.00001 0.00232 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00054 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.287562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714508 2.562698 2 9 0 -3.569188 -1.142769 1.731905 3 9 0 -7.010342 -1.112180 -1.438209 4 8 0 -0.873559 0.290277 -1.258479 5 7 0 -2.130718 2.040709 0.730756 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823379 2.743144 -0.382134 8 7 0 -3.484791 3.761552 0.751164 9 7 0 8.660966 0.929656 -1.670681 10 6 0 -1.561303 -0.209812 -0.138800 11 6 0 -0.886713 -1.562263 0.256171 12 6 0 -1.438147 0.801591 1.025634 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805308 -2.513692 -0.940741 15 6 0 0.478424 -1.383334 0.866205 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519362 -0.242477 -1.770090 18 6 0 2.652169 -0.968555 1.055225 19 6 0 -5.304170 -1.134886 0.170770 20 6 0 -4.851001 -0.456602 -2.113594 21 6 0 -3.122152 2.659639 1.390311 22 6 0 2.404217 -1.316034 2.361011 23 6 0 -5.722416 -0.899782 -1.130733 24 6 0 3.948878 -0.565542 0.491434 25 6 0 -2.665705 3.762726 -0.326417 26 6 0 5.113807 -0.522460 1.273538 27 6 0 4.033870 -0.212327 -0.863939 28 6 0 6.325761 -0.139197 0.723649 29 6 0 5.240878 0.172564 -1.425724 30 6 0 6.396821 0.211569 -0.633215 31 6 0 7.644695 0.607331 -1.205054 32 1 0 -1.527029 -2.012006 1.020949 33 1 0 -0.380156 1.026615 1.182505 34 1 0 -1.859327 0.401275 1.947621 35 1 0 -0.152184 -2.100507 -1.710754 36 1 0 -1.796838 -2.677957 -1.370251 37 1 0 -0.403917 -3.479707 -0.623567 38 1 0 -1.072263 1.245539 -1.315170 39 1 0 -2.815622 0.095729 -2.522175 40 1 0 -5.989074 -1.482692 0.934826 41 1 0 -5.210875 -0.286109 -3.121967 42 1 0 -3.535544 2.282930 2.315552 43 1 0 3.087328 -1.361044 3.197085 44 1 0 -2.680011 4.529058 -1.089407 45 1 0 5.080892 -0.791457 2.324014 46 1 0 3.135433 -0.244037 -1.469697 47 1 0 7.219372 -0.110093 1.337855 48 1 0 5.294591 0.443755 -2.474774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075910 3.634010 6.201278 2.932834 0.000000 6 N 2.562361 5.336732 8.722131 3.130653 4.811925 7 N 5.930659 4.755768 6.548542 2.772489 1.351441 8 N 7.156471 5.002133 6.401260 4.786120 2.189802 9 N 9.352683 12.862706 15.805475 9.564825 11.111335 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380764 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260474 9.980077 4.400981 5.660120 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661205 21 C 5.959267 3.843805 6.111069 4.205488 1.342025 22 C 1.711993 6.008941 10.154287 5.140502 5.872912 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641549 11.141222 5.201011 6.619011 25 C 7.072792 5.396003 6.623946 4.017266 2.090255 26 C 4.702403 8.717183 12.437697 6.551351 7.703738 27 C 4.977178 8.087683 11.095681 4.948851 6.754359 28 C 6.077503 9.996688 13.545183 7.479538 8.732931 29 C 6.294682 9.450819 12.318405 6.117856 7.904479 30 C 6.767070 10.331959 13.496383 7.297642 8.827519 31 C 8.191640 11.723471 14.757412 8.524320 10.067802 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270984 3.895894 7.443248 2.596929 2.072904 34 H 3.416328 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944197 6.934364 2.537870 5.198580 36 H 4.784388 3.888624 5.443978 3.110522 5.176052 37 H 3.821415 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866803 3.475225 6.139358 4.881652 2.131617 43 H 2.446111 6.819356 11.113542 6.186076 6.699456 44 H 8.005952 6.396879 7.120183 4.610761 3.131548 45 H 4.433124 8.677436 12.667088 7.032772 7.909927 46 H 4.909746 7.483978 10.182898 4.049953 6.147715 47 H 6.775522 10.845032 14.532565 8.508629 9.613464 48 H 7.118558 9.938803 12.446156 6.288800 8.243840 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613555 10.717769 12.704502 0.000000 10 C 3.235824 2.974533 4.501509 10.399030 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453640 1.547259 13 C 4.676165 3.424828 4.416697 11.841533 1.535095 14 C 3.026055 5.383571 7.029997 10.099495 2.553919 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317762 4.702991 12.939797 2.577683 17 C 5.504729 3.703608 4.731825 12.237000 2.548759 18 C 1.377612 5.989427 7.754266 6.865815 4.444629 19 C 6.855703 5.240298 5.255674 14.236512 3.867899 20 C 6.839808 4.733162 5.278844 13.590111 3.844844 21 C 6.058154 2.198941 1.324473 12.296519 3.606686 22 C 2.315172 6.471039 7.940649 7.774610 4.816444 23 C 7.399809 5.388302 5.502412 14.509309 4.332995 24 C 2.454827 6.710401 8.605268 5.395751 5.557502 25 C 6.398174 1.323693 1.353545 11.752736 4.127464 26 C 3.746104 7.844104 9.620889 4.833157 6.830047 27 C 2.830774 6.578321 8.656242 4.833733 5.641967 28 C 4.880665 8.714307 10.557629 3.511189 7.934393 29 C 4.216428 7.589512 9.682818 3.511438 6.933401 30 C 5.073957 8.604859 10.590804 2.591975 7.984595 31 C 6.468516 9.740807 11.732065 1.163403 9.303496 32 H 3.329300 4.966681 6.102425 10.940452 2.143384 33 H 2.968741 2.734494 4.159891 9.481137 2.160950 34 H 4.073041 3.303544 3.919835 11.137677 2.194402 35 H 2.799423 5.293305 7.178513 9.319608 2.833970 36 H 4.064469 5.510482 6.986906 11.066652 2.768336 37 H 3.257081 6.387256 7.988586 10.134645 3.502392 38 H 3.793043 1.917695 4.052203 9.744840 1.934180 39 H 5.279634 3.545861 4.959919 11.538308 2.710562 40 H 7.586501 6.078247 5.814402 15.074209 4.730544 41 H 7.581765 5.306429 5.862088 14.000439 4.714285 42 H 6.411709 3.228129 2.153186 12.902568 4.016869 43 H 3.359291 7.332818 8.684254 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912654 4.961054 45 H 4.111196 8.214962 9.827241 5.633539 7.107919 46 H 2.449448 5.890319 8.050114 5.652385 4.881782 47 H 5.847229 9.636943 11.397936 3.494361 8.904533 48 H 4.844671 7.767357 9.924314 3.495017 7.272360 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089160 2.798008 5.178682 6.532381 24 C 4.942848 5.583410 7.054604 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688996 8.337943 6.626006 4.732209 27 C 5.223898 5.877200 7.086945 5.359088 4.123815 28 C 7.366372 7.826529 9.445902 7.698089 5.979929 29 C 6.586788 7.142423 8.357148 6.633819 5.509512 30 C 7.548998 8.030357 9.460034 7.706639 6.310261 31 C 8.923410 9.354771 10.760563 9.011837 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828874 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653953 4.951715 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626192 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835310 8.594922 6.947810 4.863973 46 H 4.570996 5.313911 6.256712 4.578272 3.716737 47 H 8.305869 8.710986 10.422556 8.681289 6.876334 48 H 7.049163 7.596754 8.616390 6.950434 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782008 4.309082 6.827801 4.543886 4.997722 22 C 6.662684 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178012 25 C 4.912315 4.342185 7.250775 5.585274 5.076637 26 C 9.127108 9.158257 2.511239 10.494065 10.524942 27 C 8.141657 7.607452 2.482774 9.440377 8.975647 28 C 10.326690 10.156567 3.780616 11.685562 11.535628 29 C 9.463136 8.776825 3.762801 10.745057 10.134842 30 C 10.483383 9.991463 4.273868 11.805614 11.364483 31 C 11.830077 11.210603 5.702421 13.137782 12.573775 32 H 2.737821 3.858824 4.307628 3.969753 4.826327 33 H 4.140020 4.492552 3.632065 5.471892 5.749144 34 H 2.893271 4.122076 4.798583 4.169404 5.116594 35 H 4.550982 3.846256 4.098334 5.569158 4.994355 36 H 3.348036 3.009738 5.347770 4.130035 3.849011 37 H 4.528145 4.636827 4.296962 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715221 4.803168 7.102702 4.405632 5.371480 43 H 7.581470 8.341006 2.220580 8.923394 9.593664 44 H 5.798615 4.892381 7.953322 6.368243 5.533441 45 H 9.240200 9.540830 2.745885 10.611498 10.883335 46 H 7.392141 6.661572 2.670899 8.643590 8.015168 47 H 11.250886 11.180217 4.655769 12.619484 12.558920 48 H 9.811392 8.868668 4.630109 11.037425 10.191866 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823633 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632884 7.947043 0.000000 26 C 8.830085 3.025596 11.106152 1.403782 9.024604 27 C 8.033585 3.778126 9.784114 1.403217 7.808603 28 C 9.876284 4.409581 12.213754 2.425957 9.857693 29 C 9.168198 4.960033 11.019562 2.426841 8.752816 30 C 10.034867 5.219181 12.180252 2.803777 9.738286 31 C 11.263787 6.624105 13.452010 4.232348 10.818173 32 H 4.950264 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824868 6.132031 4.664020 3.871289 34 H 2.646796 4.614959 5.108079 6.065514 4.137734 35 H 6.410640 4.871330 5.727622 4.901475 6.527762 36 H 6.153624 5.781524 4.316183 6.398548 6.582318 37 H 7.009713 4.634092 5.932930 5.355595 7.593208 38 H 3.677139 5.671144 5.124484 5.635218 3.138936 39 H 4.687765 7.285966 3.372922 7.434889 4.276761 40 H 5.058223 8.515229 2.162735 9.990027 6.336397 41 H 5.779347 9.439991 2.145526 9.850676 5.539499 42 H 1.081145 6.945169 5.175804 8.213268 3.150622 43 H 7.614983 1.080595 9.826208 2.948837 8.471451 44 H 3.136752 8.480558 6.223363 8.508594 1.081491 45 H 8.948285 2.727844 11.342771 2.165836 9.368838 46 H 7.467821 4.044525 8.888554 2.147345 7.142439 47 H 10.706133 5.068220 13.198765 3.408811 10.746314 48 H 9.523161 5.902198 11.179713 3.409988 8.888044 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708901 5.020611 6.821950 6.255261 7.063184 34 H 7.066277 6.558288 8.293726 7.864138 8.652207 35 H 6.255149 4.669621 7.192832 5.859455 7.028247 36 H 7.706672 6.350814 8.763923 7.593286 8.719440 37 H 6.541375 5.516113 7.632992 6.770986 7.737936 38 H 6.935033 5.329313 7.797759 6.404627 7.571088 39 H 8.812800 7.054090 9.703373 8.131131 9.404823 40 H 11.149472 10.262007 12.389703 11.594132 12.599193 41 H 11.223875 9.516798 12.161592 10.598432 11.881927 42 H 9.152447 8.580880 10.278434 9.771201 10.565872 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583576 8.222394 10.304548 9.046138 10.061694 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382988 3.251866 0.000000 34 H 10.015401 2.606352 1.778875 0.000000 35 H 8.269186 3.059450 4.266358 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473855 4.854832 4.877627 1.774130 38 H 8.740984 4.034335 2.601022 3.460932 3.492714 39 H 10.555320 4.319346 4.530198 4.581150 3.546232 40 H 13.958043 4.494156 6.149628 4.650796 6.438173 41 H 13.028372 5.806307 6.602088 6.116052 5.556430 42 H 11.840611 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397807 5.926898 44 H 11.045038 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867834 7.052015 6.736323 46 H 4.596554 5.573831 4.583459 6.086224 3.783255 47 H 2.676188 8.956407 7.685640 9.113511 8.221654 48 H 2.676179 8.048935 6.776296 8.410585 6.060062 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412099 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357774 4.701716 43 H 6.815416 5.592397 6.667602 8.347271 9.354875 44 H 7.266356 8.338940 3.662966 4.661075 7.154619 45 H 8.031789 6.782186 7.433325 9.307394 11.178184 46 H 5.501014 4.869548 4.466254 6.052951 9.516965 47 H 9.758063 8.562476 8.810646 10.753757 13.285688 48 H 7.826457 7.161949 6.521072 8.117816 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807100 4.167826 9.291368 0.000000 45 H 11.654808 9.148492 2.249661 10.009542 0.000000 46 H 8.508386 8.075619 4.798840 7.533023 4.298456 47 H 13.207272 11.061224 4.700574 11.198709 2.451503 48 H 10.550658 10.212791 6.348173 9.066599 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009596152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000416 -0.000003068 -0.000002090 2 9 0.000000328 -0.000002313 -0.000000762 3 9 -0.000000110 0.000001427 -0.000000198 4 8 -0.000000187 0.000001498 0.000000573 5 7 0.000000197 -0.000001034 0.000002766 6 7 0.000000172 -0.000000202 -0.000001311 7 7 -0.000000273 0.000000424 0.000003625 8 7 0.000000019 -0.000001065 0.000005084 9 7 -0.000000285 0.000002442 -0.000000022 10 6 0.000000109 0.000000067 0.000000083 11 6 0.000000119 -0.000000374 -0.000001701 12 6 0.000000111 -0.000001365 0.000001292 13 6 0.000000045 0.000000458 0.000000004 14 6 -0.000000035 0.000001073 -0.000002860 15 6 0.000000221 -0.000001121 -0.000001639 16 6 0.000000038 -0.000000856 -0.000000171 17 6 -0.000000401 0.000002010 0.000000121 18 6 0.000000160 -0.000001142 -0.000001443 19 6 -0.000000037 -0.000000466 -0.000000621 20 6 -0.000000351 0.000002311 0.000000346 21 6 -0.000000100 -0.000001778 0.000003952 22 6 0.000000456 -0.000002885 -0.000001931 23 6 -0.000000051 0.000001128 -0.000000192 24 6 0.000000087 -0.000000465 -0.000001119 25 6 -0.000000186 0.000000129 0.000005319 26 6 0.000000219 -0.000001344 -0.000001328 27 6 -0.000000131 0.000001219 -0.000000719 28 6 0.000000062 -0.000000635 -0.000001013 29 6 -0.000000187 0.000001984 -0.000000419 30 6 -0.000000038 0.000001071 -0.000000580 31 6 -0.000000288 0.000001786 -0.000000241 32 1 0.000000211 -0.000001373 -0.000002096 33 1 0.000000139 -0.000001490 0.000001431 34 1 0.000000221 -0.000002547 0.000000938 35 1 -0.000000153 0.000002086 -0.000002441 36 1 -0.000000110 0.000001572 -0.000002923 37 1 0.000000067 0.000000725 -0.000004099 38 1 -0.000000251 0.000001575 0.000001826 39 1 -0.000000355 0.000002939 0.000000659 40 1 0.000000232 -0.000001449 -0.000000803 41 1 -0.000000422 0.000003567 0.000000565 42 1 0.000000189 -0.000003073 0.000003548 43 1 0.000000530 -0.000003817 -0.000002032 44 1 -0.000000376 0.000001156 0.000006103 45 1 0.000000381 -0.000002669 -0.000001612 46 1 -0.000000205 0.000001950 -0.000000654 47 1 0.000000201 -0.000001348 -0.000001085 48 1 -0.000000398 0.000003282 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006103 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000045 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 121 DE= -3.77D-11 DEPred=-2.29D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00191 0.00317 0.00349 0.00516 Eigenvalues --- 0.00574 0.00996 0.01139 0.01418 0.01503 Eigenvalues --- 0.01796 0.01862 0.01982 0.02042 0.02066 Eigenvalues --- 0.02129 0.02146 0.02151 0.02165 0.02175 Eigenvalues --- 0.02191 0.02196 0.02205 0.02227 0.02233 Eigenvalues --- 0.02238 0.02261 0.02267 0.02287 0.02448 Eigenvalues --- 0.02504 0.02682 0.02981 0.03161 0.03872 Eigenvalues --- 0.04858 0.04925 0.05371 0.05579 0.05629 Eigenvalues --- 0.05689 0.05898 0.06120 0.06468 0.06831 Eigenvalues --- 0.07366 0.08057 0.09150 0.09331 0.12405 Eigenvalues --- 0.13687 0.14662 0.15289 0.15964 0.15985 Eigenvalues --- 0.16002 0.16004 0.16014 0.16024 0.16063 Eigenvalues --- 0.16073 0.16114 0.16546 0.16715 0.17322 Eigenvalues --- 0.18075 0.18890 0.20016 0.21227 0.22218 Eigenvalues --- 0.22665 0.22820 0.23099 0.23765 0.24152 Eigenvalues --- 0.24181 0.24378 0.24733 0.24966 0.25118 Eigenvalues --- 0.25142 0.25901 0.25912 0.26692 0.27303 Eigenvalues --- 0.28106 0.28662 0.29432 0.30708 0.31484 Eigenvalues --- 0.32406 0.33085 0.34367 0.34462 0.34521 Eigenvalues --- 0.34569 0.34678 0.34912 0.34989 0.35362 Eigenvalues --- 0.35427 0.35469 0.35504 0.35523 0.35567 Eigenvalues --- 0.35594 0.35764 0.36011 0.36252 0.36394 Eigenvalues --- 0.37759 0.41258 0.41541 0.42398 0.42851 Eigenvalues --- 0.42963 0.43720 0.44671 0.45716 0.46431 Eigenvalues --- 0.46924 0.46964 0.47231 0.47612 0.48121 Eigenvalues --- 0.48227 0.49197 0.49947 0.50470 0.52084 Eigenvalues --- 0.53312 0.54337 0.55895 0.56745 0.61084 Eigenvalues --- 0.63425 0.67790 1.26870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.84979970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17834 0.82166 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 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.320598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714513 2.562701 2 9 0 -3.569188 -1.142760 1.731909 3 9 0 -7.010343 -1.112180 -1.438202 4 8 0 -0.873558 0.290267 -1.258482 5 7 0 -2.130712 2.040711 0.730744 6 7 0 1.550275 -1.017724 0.229861 7 7 0 -1.823373 2.743139 -0.382149 8 7 0 -3.484780 3.761558 0.751145 9 7 0 8.660957 0.929680 -1.670677 10 6 0 -1.561302 -0.209816 -0.138801 11 6 0 -0.886715 -1.562266 0.256176 12 6 0 -1.438144 0.801592 1.025628 13 6 0 -3.038210 -0.457604 -0.476236 14 6 0 -0.805311 -2.513701 -0.940732 15 6 0 0.478423 -1.383337 0.866209 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519362 -0.242485 -1.770090 18 6 0 2.652168 -0.968559 1.055228 19 6 0 -5.304170 -1.134881 0.170776 20 6 0 -4.851002 -0.456609 -2.113592 21 6 0 -3.122144 2.659647 1.390297 22 6 0 2.404218 -1.316040 2.361014 23 6 0 -5.722417 -0.899783 -1.130728 24 6 0 3.948876 -0.565543 0.491437 25 6 0 -2.665696 3.762723 -0.326437 26 6 0 5.113813 -0.522497 1.273531 27 6 0 4.033858 -0.212287 -0.863926 28 6 0 6.325766 -0.139228 0.723642 29 6 0 5.240864 0.172611 -1.425711 30 6 0 6.396816 0.211580 -0.633212 31 6 0 7.644688 0.607349 -1.205051 32 1 0 -1.527031 -2.012005 1.020956 33 1 0 -0.380152 1.026615 1.182498 34 1 0 -1.859324 0.401282 1.947617 35 1 0 -0.152186 -2.100519 -1.710747 36 1 0 -1.796842 -2.677965 -1.370241 37 1 0 -0.403921 -3.479714 -0.623555 38 1 0 -1.072260 1.245529 -1.315177 39 1 0 -2.815622 0.095717 -2.522177 40 1 0 -5.989075 -1.482683 0.934834 41 1 0 -5.210876 -0.286120 -3.121965 42 1 0 -3.535536 2.282944 2.315541 43 1 0 3.087329 -1.361050 3.197087 44 1 0 -2.680000 4.529052 -1.089431 45 1 0 5.080906 -0.791530 2.323998 46 1 0 3.135415 -0.243969 -1.469676 47 1 0 7.219383 -0.110153 1.337839 48 1 0 5.294570 0.443834 -2.474753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075918 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336730 8.722130 3.130651 4.811920 7 N 5.930666 4.755768 6.548541 2.772488 1.351441 8 N 7.156479 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862699 15.805470 9.564817 11.111315 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672593 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081851 6.380765 2.822739 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660118 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959275 3.843806 6.111070 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140505 5.872916 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641547 11.141221 5.201009 6.619004 25 C 7.072800 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717186 12.437700 6.551357 7.703751 27 C 4.977178 8.087672 11.095674 4.948835 6.754324 28 C 6.077503 9.996689 13.545184 7.479541 8.732937 29 C 6.294681 9.450808 12.318398 6.117840 7.904443 30 C 6.767070 10.331953 13.496380 7.297635 8.827503 31 C 8.191640 11.723465 14.757408 8.524312 10.067783 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270992 3.895893 7.443248 2.596929 2.072904 34 H 3.416335 2.313921 6.347231 3.356059 2.059650 35 H 4.384976 4.944197 6.934365 2.537869 5.198579 36 H 4.784385 3.888625 5.443979 3.110522 5.176052 37 H 3.821409 4.585682 7.064961 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866811 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186079 6.699461 44 H 8.005960 6.396879 7.120183 4.610760 3.131548 45 H 4.433125 8.677445 12.667094 7.032787 7.909960 46 H 4.909745 7.483961 10.182888 4.049923 6.147658 47 H 6.775523 10.845037 14.532569 8.508637 9.613482 48 H 7.118557 9.938787 12.446145 6.288776 8.243788 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613555 10.717747 12.704475 0.000000 10 C 3.235822 2.974533 4.501509 10.399023 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588008 2.428959 3.609080 10.453626 1.547259 13 C 4.676163 3.424827 4.416698 11.841526 1.535095 14 C 3.026058 5.383570 7.029998 10.099501 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702992 12.939791 2.577683 17 C 5.504728 3.703607 4.731826 12.236994 2.548759 18 C 1.377612 5.989426 7.754263 6.865815 4.444629 19 C 6.855701 5.240297 5.255675 14.236507 3.867899 20 C 6.839808 4.733161 5.278845 13.590106 3.844845 21 C 6.058149 2.198941 1.324473 12.296496 3.606686 22 C 2.315172 6.471044 7.940653 7.774611 4.816446 23 C 7.399809 5.388302 5.502414 14.509304 4.332995 24 C 2.454826 6.710394 8.605259 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752709 4.127464 26 C 3.746104 7.844119 9.620905 4.833157 6.830052 27 C 2.830774 6.578283 8.656201 4.833733 5.641953 28 C 4.880664 8.714314 10.557637 3.511189 7.934395 29 C 4.216427 7.589472 9.682774 3.511438 6.933387 30 C 5.073957 8.604843 10.590784 2.591975 7.984589 31 C 6.468516 9.740787 11.732041 1.163403 9.303488 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968735 2.734495 4.159891 9.481121 2.160950 34 H 4.073037 3.303544 3.919835 11.137664 2.194402 35 H 2.799425 5.293304 7.178512 9.319613 2.833969 36 H 4.064471 5.510481 6.986907 11.066657 2.768336 37 H 3.257085 6.387254 7.988586 10.134655 3.502392 38 H 3.793039 1.917693 4.052202 9.744826 1.934180 39 H 5.279633 3.545859 4.959919 11.538302 2.710563 40 H 7.586499 6.078247 5.814404 15.074203 4.730544 41 H 7.581765 5.306428 5.862089 14.000434 4.714285 42 H 6.411704 3.228129 2.153186 12.902546 4.016870 43 H 3.359291 7.332823 8.684259 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912625 4.961053 45 H 4.111195 8.214997 9.827281 5.633539 7.107932 46 H 2.449447 5.890255 8.050048 5.652385 4.881757 47 H 5.847228 9.636963 11.397958 3.494361 8.904540 48 H 4.844671 7.767297 9.924248 3.495017 7.272339 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583404 7.054602 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689006 8.337948 6.626000 4.732208 27 C 5.223898 5.877174 7.086933 5.359101 4.123814 28 C 7.366372 7.826534 9.445904 7.698085 5.979929 29 C 6.586787 7.142396 8.357137 6.633831 5.509511 30 C 7.548997 8.030346 9.460029 7.706644 6.310261 31 C 8.923410 9.354757 10.760557 9.011842 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943597 6.408217 5.626193 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982585 45 H 6.362580 6.835336 8.594932 6.947797 4.863973 46 H 4.570996 5.313867 6.256693 4.578295 3.716736 47 H 8.305868 8.711000 10.422562 8.681281 6.876334 48 H 7.049163 7.596716 8.616373 6.950452 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827798 4.543887 4.997723 22 C 6.662684 7.301188 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809830 1.470284 9.276089 9.178011 25 C 4.912315 4.342185 7.250773 5.585275 5.076637 26 C 9.127111 9.158261 2.511240 10.494068 10.524945 27 C 8.141647 7.607443 2.482774 9.440368 8.975639 28 C 10.326691 10.156570 3.780616 11.685563 11.535630 29 C 9.463126 8.776814 3.762801 10.745048 10.134834 30 C 10.483378 9.991459 4.273868 11.805610 11.364480 31 C 11.830072 11.210598 5.702421 13.137777 12.573771 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893271 4.122076 4.798581 4.169404 5.116594 35 H 4.550983 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130036 3.849011 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102700 4.405634 5.371482 43 H 7.581471 8.341008 2.220580 8.923395 9.593666 44 H 5.798615 4.892380 7.953320 6.368243 5.533441 45 H 9.240208 9.540840 2.745885 10.611506 10.883344 46 H 7.392125 6.661555 2.670899 8.643576 8.015154 47 H 11.250891 11.180223 4.655769 12.619488 12.558925 48 H 9.811377 8.868652 4.630109 11.037412 10.191853 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823626 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632885 7.947035 0.000000 26 C 8.830099 3.025597 11.106155 1.403782 9.024620 27 C 8.033548 3.778126 9.784106 1.403217 7.808561 28 C 9.876291 4.409582 12.213756 2.425957 9.857701 29 C 9.168160 4.960033 11.019554 2.426841 8.752771 30 C 10.034849 5.219181 12.180248 2.803777 9.738266 31 C 11.263766 6.624105 13.452006 4.232348 10.818149 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664013 3.871289 34 H 2.646797 4.614963 5.108078 6.065509 4.137735 35 H 6.410640 4.871329 5.727623 4.901477 6.527760 36 H 6.153625 5.781523 4.316184 6.398550 6.582317 37 H 7.009714 4.634089 5.932930 5.355599 7.593207 38 H 3.677138 5.671148 5.124485 5.635214 3.138935 39 H 4.687765 7.285968 3.372922 7.434888 4.276761 40 H 5.058224 8.515229 2.162735 9.990025 6.336398 41 H 5.779348 9.439992 2.145526 9.850675 5.539499 42 H 1.081145 6.945173 5.175806 8.213261 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471456 44 H 3.136753 8.480563 6.223363 8.508586 1.081491 45 H 8.948321 2.727845 11.342779 2.165836 9.368877 46 H 7.467763 4.044524 8.888541 2.147345 7.142371 47 H 10.706153 5.068221 13.198769 3.408811 10.746337 48 H 9.523104 5.902198 11.179701 3.409988 8.887976 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708913 5.020579 6.821955 6.255230 7.063170 34 H 7.066286 6.558265 8.293730 7.864115 8.652196 35 H 6.255143 4.669635 7.192828 5.859467 7.028251 36 H 7.706667 6.350825 8.763919 7.593297 8.719444 37 H 6.541365 5.516135 7.632986 6.771007 7.737944 38 H 6.935043 5.329286 7.797764 6.404600 7.571077 39 H 8.812805 7.054080 9.703376 8.131121 9.404819 40 H 11.149475 10.261999 12.389704 11.594123 12.599189 41 H 11.223879 9.516791 12.161594 10.598424 11.881923 42 H 9.152460 8.580846 10.278440 9.771165 10.565855 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583593 8.222350 10.304557 9.046090 10.061674 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382973 3.251866 0.000000 34 H 10.015389 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266357 4.749417 0.000000 36 H 9.998152 2.496823 4.716715 4.527013 1.776029 37 H 9.045570 2.473855 4.854832 4.877628 1.774130 38 H 8.740971 4.034335 2.601022 3.460932 3.492714 39 H 10.555315 4.319345 4.530198 4.581150 3.546232 40 H 13.958038 4.494155 6.149628 4.650795 6.438174 41 H 13.028368 5.806306 6.602088 6.116052 5.556431 42 H 11.840591 4.914939 3.580307 2.546705 6.846371 43 H 6.634978 5.143113 4.667220 5.397811 5.926897 44 H 11.045012 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867864 7.052039 6.736310 46 H 4.596554 5.573832 4.583408 6.086186 3.783281 47 H 2.676188 8.956406 7.685656 9.113523 8.221646 48 H 2.676179 8.048936 6.776252 8.410551 6.060082 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508445 5.357775 4.701718 43 H 6.815415 5.592394 6.667605 8.347274 9.354875 44 H 7.266355 8.338939 3.662965 4.661074 7.154619 45 H 8.031778 6.782163 7.433347 9.307404 11.178190 46 H 5.501034 4.869586 4.466207 6.052932 9.516953 47 H 9.758056 8.562463 8.810658 10.753763 13.285691 48 H 7.826474 7.161981 6.521032 8.117799 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807100 4.167826 9.291373 0.000000 45 H 11.654816 9.148526 2.249663 10.009583 0.000000 46 H 8.508373 8.075565 4.798840 7.532952 4.298456 47 H 13.207277 11.061243 4.700576 11.198734 2.451503 48 H 10.550645 10.212738 6.348172 9.066526 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012297515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2489 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000454 -0.000003162 -0.000002109 2 9 0.000000314 -0.000002321 -0.000000747 3 9 -0.000000169 0.000001415 -0.000000219 4 8 -0.000000196 0.000001468 0.000000595 5 7 -0.000000083 -0.000001006 0.000003017 6 7 0.000000081 -0.000000254 -0.000001364 7 7 -0.000000103 0.000000344 0.000003706 8 7 -0.000000047 -0.000001186 0.000005318 9 7 -0.000000277 0.000002435 -0.000000029 10 6 -0.000000018 0.000000062 0.000000078 11 6 0.000000090 -0.000000374 -0.000001676 12 6 0.000000124 -0.000001367 0.000001305 13 6 -0.000000076 0.000000416 -0.000000000 14 6 -0.000000023 0.000001085 -0.000002862 15 6 0.000000204 -0.000001040 -0.000001650 16 6 0.000000106 -0.000000768 -0.000000461 17 6 -0.000000229 0.000001984 0.000000368 18 6 0.000000174 -0.000001199 -0.000001471 19 6 0.000000097 -0.000000482 -0.000000481 20 6 -0.000000293 0.000002350 0.000000263 21 6 0.000000084 -0.000001843 0.000003827 22 6 0.000000404 -0.000002813 -0.000001834 23 6 -0.000000130 0.000001099 -0.000000134 24 6 0.000000100 -0.000000444 -0.000001171 25 6 -0.000000272 0.000000286 0.000005137 26 6 0.000000246 -0.000001342 -0.000001265 27 6 -0.000000104 0.000001235 -0.000000797 28 6 0.000000113 -0.000000602 -0.000001035 29 6 -0.000000171 0.000001962 -0.000000402 30 6 -0.000000067 0.000001069 -0.000000613 31 6 -0.000000315 0.000001782 -0.000000214 32 1 0.000000248 -0.000001350 -0.000002131 33 1 0.000000130 -0.000001492 0.000001436 34 1 0.000000266 -0.000002501 0.000000880 35 1 -0.000000157 0.000002072 -0.000002441 36 1 -0.000000072 0.000001577 -0.000002907 37 1 0.000000067 0.000000726 -0.000004104 38 1 -0.000000254 0.000001554 0.000001800 39 1 -0.000000380 0.000002944 0.000000650 40 1 0.000000206 -0.000001454 -0.000000824 41 1 -0.000000455 0.000003572 0.000000527 42 1 0.000000250 -0.000003019 0.000003406 43 1 0.000000536 -0.000003811 -0.000002013 44 1 -0.000000368 0.000001188 0.000006074 45 1 0.000000379 -0.000002636 -0.000001598 46 1 -0.000000208 0.000001917 -0.000000641 47 1 0.000000190 -0.000001328 -0.000001077 48 1 -0.000000396 0.000003251 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000019 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 122 DE= 4.87D-11 DEPred=-1.32D-11 R=-3.68D+00 Trust test=-3.68D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00043 0.00263 0.00313 0.00353 0.00493 Eigenvalues --- 0.00544 0.01003 0.01114 0.01411 0.01504 Eigenvalues --- 0.01796 0.01862 0.01984 0.02044 0.02067 Eigenvalues --- 0.02129 0.02145 0.02154 0.02166 0.02175 Eigenvalues --- 0.02190 0.02196 0.02205 0.02229 0.02234 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02450 Eigenvalues --- 0.02505 0.02679 0.02979 0.03155 0.03889 Eigenvalues --- 0.04857 0.04938 0.05426 0.05594 0.05648 Eigenvalues --- 0.05696 0.05944 0.06118 0.06472 0.06880 Eigenvalues --- 0.07380 0.08124 0.09154 0.09322 0.12359 Eigenvalues --- 0.13698 0.14616 0.15450 0.15958 0.15984 Eigenvalues --- 0.16004 0.16004 0.16016 0.16024 0.16062 Eigenvalues --- 0.16080 0.16114 0.16534 0.16905 0.17330 Eigenvalues --- 0.18080 0.18884 0.20180 0.21101 0.22214 Eigenvalues --- 0.22657 0.22801 0.23185 0.23846 0.24131 Eigenvalues --- 0.24162 0.24341 0.24734 0.24967 0.25119 Eigenvalues --- 0.25137 0.25907 0.25966 0.26713 0.27324 Eigenvalues --- 0.28203 0.28759 0.29434 0.30913 0.31580 Eigenvalues --- 0.32408 0.33414 0.34207 0.34453 0.34518 Eigenvalues --- 0.34547 0.34674 0.34918 0.35006 0.35360 Eigenvalues --- 0.35428 0.35476 0.35506 0.35520 0.35567 Eigenvalues --- 0.35589 0.35720 0.35978 0.36214 0.36436 Eigenvalues --- 0.37710 0.41294 0.41603 0.42440 0.42857 Eigenvalues --- 0.42986 0.43829 0.44688 0.45659 0.46423 Eigenvalues --- 0.46872 0.47009 0.47319 0.47604 0.48135 Eigenvalues --- 0.48364 0.49073 0.50021 0.50441 0.52163 Eigenvalues --- 0.53315 0.54105 0.55928 0.56721 0.61312 Eigenvalues --- 0.63487 0.67747 1.27118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.97021324D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63638 0.36362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -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 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.352205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562697 2 9 0 -3.569186 -1.142760 1.731909 3 9 0 -7.010346 -1.112177 -1.438197 4 8 0 -0.873559 0.290267 -1.258485 5 7 0 -2.130710 2.040710 0.730744 6 7 0 1.550275 -1.017725 0.229860 7 7 0 -1.823372 2.743138 -0.382149 8 7 0 -3.484776 3.761558 0.751149 9 7 0 8.660957 0.929683 -1.670673 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438142 0.801591 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513700 -0.940737 15 6 0 0.478423 -1.383339 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242484 -1.770090 18 6 0 2.652167 -0.968561 1.055226 19 6 0 -5.304170 -1.134879 0.170778 20 6 0 -4.851004 -0.456607 -2.113590 21 6 0 -3.122140 2.659647 1.390300 22 6 0 2.404217 -1.316046 2.361012 23 6 0 -5.722419 -0.899780 -1.130725 24 6 0 3.948875 -0.565543 0.491436 25 6 0 -2.665694 3.762723 -0.326435 26 6 0 5.113809 -0.522484 1.273535 27 6 0 4.033861 -0.212299 -0.863929 28 6 0 6.325762 -0.139215 0.723647 29 6 0 5.240867 0.172600 -1.425713 30 6 0 6.396815 0.211582 -0.633210 31 6 0 7.644688 0.607352 -1.205047 32 1 0 -1.527032 -2.012007 1.020952 33 1 0 -0.380150 1.026613 1.182496 34 1 0 -1.859322 0.401280 1.947616 35 1 0 -0.152186 -2.100519 -1.710751 36 1 0 -1.796842 -2.677964 -1.370246 37 1 0 -0.403923 -3.479715 -0.623560 38 1 0 -1.072261 1.245529 -1.315179 39 1 0 -2.815625 0.095718 -2.522177 40 1 0 -5.989074 -1.482681 0.934837 41 1 0 -5.210880 -0.286118 -3.121963 42 1 0 -3.535530 2.282944 2.315545 43 1 0 3.087328 -1.361058 3.197085 44 1 0 -2.679999 4.529052 -1.089428 45 1 0 5.080900 -0.791507 2.324005 46 1 0 3.135420 -0.243990 -1.469682 47 1 0 7.219377 -0.110129 1.337847 48 1 0 5.294576 0.443814 -2.474757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075919 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811918 7 N 5.930668 4.755767 6.548540 2.772488 1.351442 8 N 7.156479 5.002135 6.401263 4.786120 2.189802 9 N 9.352683 12.862697 15.805472 9.564818 11.111312 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420112 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959275 3.843806 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140507 5.872915 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641544 11.141222 5.201010 6.619001 25 C 7.072801 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717182 12.437699 6.551356 7.703742 27 C 4.977178 8.087673 11.095678 4.948840 6.754329 28 C 6.077503 9.996684 13.545184 7.479540 8.732928 29 C 6.294682 9.450809 12.318402 6.117844 7.904447 30 C 6.767070 10.331951 13.496381 7.297637 8.827500 31 C 8.191640 11.723462 14.757410 8.524313 10.067780 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944199 6.934368 2.537869 5.198579 36 H 4.784385 3.888628 5.443981 3.110520 5.176052 37 H 3.821408 4.585683 7.064962 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866810 3.475228 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186081 6.699461 44 H 8.005961 6.396878 7.120183 4.610760 3.131548 45 H 4.433125 8.677438 12.667091 7.032783 7.909946 46 H 4.909745 7.483964 10.182893 4.049932 6.147671 47 H 6.775522 10.845031 14.532567 8.508634 9.613469 48 H 7.118557 9.938789 12.446150 6.288782 8.243796 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717745 12.704470 0.000000 10 C 3.235821 2.974532 4.501509 10.399022 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453623 1.547259 13 C 4.676164 3.424826 4.416699 11.841527 1.535095 14 C 3.026058 5.383570 7.029998 10.099502 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939791 2.577683 17 C 5.504729 3.703607 4.731828 12.236996 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444629 19 C 6.855701 5.240296 5.255676 14.236507 3.867899 20 C 6.839809 4.733161 5.278847 13.590109 3.844845 21 C 6.058147 2.198942 1.324473 12.296491 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502415 14.509306 4.332995 24 C 2.454826 6.710393 8.605256 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752706 4.127464 26 C 3.746104 7.844110 9.620893 4.833157 6.830049 27 C 2.830774 6.578290 8.656207 4.833733 5.641956 28 C 4.880664 8.714306 10.557625 3.511189 7.934393 29 C 4.216427 7.589478 9.682778 3.511437 6.933389 30 C 5.073957 8.604841 10.590780 2.591975 7.984588 31 C 6.468516 9.740786 11.732037 1.163403 9.303488 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481117 2.160950 34 H 4.073034 3.303544 3.919835 11.137660 2.194401 35 H 2.799426 5.293303 7.178513 9.319615 2.833969 36 H 4.064471 5.510480 6.986908 11.066659 2.768336 37 H 3.257086 6.387254 7.988587 10.134657 3.502392 38 H 3.793040 1.917693 4.052203 9.744827 1.934180 39 H 5.279635 3.545860 4.959921 11.538305 2.710563 40 H 7.586499 6.078246 5.814404 15.074203 4.730544 41 H 7.581766 5.306428 5.862091 14.000438 4.714285 42 H 6.411701 3.228129 2.153186 12.902540 4.016871 43 H 3.359291 7.332825 8.684259 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912623 4.961053 45 H 4.111195 8.214984 9.827262 5.633538 7.107927 46 H 2.449447 5.890271 8.050063 5.652385 4.881763 47 H 5.847228 9.636951 11.397941 3.494361 8.904536 48 H 4.844671 7.767309 9.924259 3.495017 7.272343 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688998 8.337945 6.626004 4.732209 27 C 5.223898 5.877177 7.086937 5.359099 4.123814 28 C 7.366372 7.826526 9.445903 7.698089 5.979929 29 C 6.586787 7.142399 8.357140 6.633829 5.509511 30 C 7.548997 8.030343 9.460030 7.706645 6.310261 31 C 8.923410 9.354754 10.760558 9.011843 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835324 8.594928 6.947803 4.863973 46 H 4.570996 5.313876 6.256699 4.578290 3.716736 47 H 8.305868 8.710990 10.422559 8.681286 6.876334 48 H 7.049163 7.596722 8.616377 6.950449 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827795 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809832 1.470284 9.276089 9.178012 25 C 4.912315 4.342185 7.250771 5.585274 5.076638 26 C 9.127108 9.158261 2.511240 10.494065 10.524945 27 C 8.141649 7.607447 2.482774 9.440371 8.975643 28 C 10.326688 10.156570 3.780616 11.685561 11.535630 29 C 9.463128 8.776819 3.762801 10.745050 10.134838 30 C 10.483377 9.991461 4.273868 11.805610 11.364482 31 C 11.830071 11.210600 5.702420 13.137777 12.573773 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994359 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636828 4.296965 5.490141 5.579956 38 H 4.022974 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102696 4.405636 5.371484 43 H 7.581469 8.341008 2.220580 8.923393 9.593666 44 H 5.798615 4.892381 7.953320 6.368243 5.533441 45 H 9.240203 9.540837 2.745885 10.611502 10.883341 46 H 7.392129 6.661562 2.670899 8.643581 8.015161 47 H 11.250887 11.180221 4.655769 12.619485 12.558924 48 H 9.811380 8.868658 4.630109 11.037416 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078045 8.854812 0.000000 24 C 7.823622 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632885 7.947033 0.000000 26 C 8.830088 3.025597 11.106154 1.403782 9.024610 27 C 8.033552 3.778126 9.784110 1.403217 7.808568 28 C 9.876280 4.409582 12.213755 2.425957 9.857691 29 C 9.168163 4.960033 11.019558 2.426841 8.752777 30 C 10.034845 5.219181 12.180250 2.803777 9.738264 31 C 11.263761 6.624105 13.452007 4.232348 10.818147 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664010 3.871289 34 H 2.646797 4.614961 5.108078 6.065505 4.137734 35 H 6.410641 4.871329 5.727625 4.901478 6.527761 36 H 6.153626 5.781523 4.316185 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355601 7.593208 38 H 3.677139 5.671149 5.124485 5.635215 3.138935 39 H 4.687767 7.285970 3.372922 7.434890 4.276762 40 H 5.058225 8.515226 2.162735 9.990024 6.336397 41 H 5.779349 9.439993 2.145526 9.850678 5.539500 42 H 1.081145 6.945170 5.175808 8.213256 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471457 44 H 3.136752 8.480563 6.223363 8.508585 1.081491 45 H 8.948303 2.727845 11.342776 2.165836 9.368861 46 H 7.467775 4.044524 8.888547 2.147345 7.142387 47 H 10.706137 5.068221 13.198767 3.408811 10.746322 48 H 9.523113 5.902198 11.179706 3.409988 8.887989 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708904 5.020582 6.821947 6.255232 7.063167 34 H 7.066278 6.558267 8.293722 7.864116 8.652193 35 H 6.255147 4.669633 7.192831 5.859466 7.028252 36 H 7.706671 6.350824 8.763923 7.593296 8.719445 37 H 6.541372 5.516132 7.632992 6.771005 7.737946 38 H 6.935039 5.329293 7.797760 6.404606 7.571078 39 H 8.812805 7.054085 9.703377 8.131126 9.404822 40 H 11.149471 10.262000 12.389701 11.594125 12.599189 41 H 11.223880 9.516796 12.161596 10.598429 11.881927 42 H 9.152447 8.580849 10.278428 9.771167 10.565850 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583583 8.222358 10.304547 9.046098 10.061672 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382969 3.251867 0.000000 34 H 10.015385 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854831 4.877628 1.774130 38 H 8.740972 4.034335 2.601023 3.460932 3.492713 39 H 10.555318 4.319344 4.530199 4.581150 3.546233 40 H 13.958037 4.494155 6.149627 4.650794 6.438177 41 H 13.028372 5.806305 6.602088 6.116052 5.556433 42 H 11.840585 4.914940 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667220 5.397810 5.926897 44 H 11.045011 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867850 7.052027 6.736316 46 H 4.596554 5.573831 4.583417 6.086193 3.783275 47 H 2.676188 8.956406 7.685644 9.113513 8.221651 48 H 2.676179 8.048935 6.776258 8.410555 6.060078 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712194 2.412101 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357777 4.701719 43 H 6.815414 5.592394 6.667608 8.347275 9.354872 44 H 7.266354 8.338939 3.662965 4.661075 7.154618 45 H 8.031783 6.782173 7.433341 9.307403 11.178185 46 H 5.501030 4.869577 4.466220 6.052940 9.516957 47 H 9.758061 8.562472 8.810653 10.753763 13.285687 48 H 7.826471 7.161976 6.521041 8.117806 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654815 9.148507 2.249663 10.009567 0.000000 46 H 8.508380 8.075576 4.798840 7.532970 4.298456 47 H 13.207277 11.061226 4.700575 11.198719 2.451503 48 H 10.550653 10.212745 6.348173 9.066540 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012247976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000462 -0.000003142 -0.000002105 2 9 0.000000296 -0.000002322 -0.000000772 3 9 -0.000000183 0.000001414 -0.000000222 4 8 -0.000000214 0.000001482 0.000000620 5 7 -0.000000026 -0.000001023 0.000002984 6 7 0.000000059 -0.000000228 -0.000001374 7 7 -0.000000185 0.000000338 0.000003796 8 7 -0.000000094 -0.000001125 0.000005289 9 7 -0.000000316 0.000002426 -0.000000010 10 6 -0.000000042 0.000000077 0.000000085 11 6 0.000000112 -0.000000387 -0.000001670 12 6 0.000000117 -0.000001346 0.000001317 13 6 -0.000000075 0.000000408 0.000000003 14 6 -0.000000021 0.000001104 -0.000002852 15 6 0.000000179 -0.000001071 -0.000001667 16 6 0.000000137 -0.000000758 -0.000000468 17 6 -0.000000211 0.000001982 0.000000396 18 6 0.000000212 -0.000001211 -0.000001484 19 6 0.000000103 -0.000000484 -0.000000467 20 6 -0.000000277 0.000002356 0.000000252 21 6 0.000000131 -0.000001909 0.000003821 22 6 0.000000406 -0.000002806 -0.000001838 23 6 -0.000000141 0.000001089 -0.000000131 24 6 0.000000101 -0.000000438 -0.000001174 25 6 -0.000000219 0.000000294 0.000005087 26 6 0.000000189 -0.000001364 -0.000001270 27 6 -0.000000133 0.000001219 -0.000000716 28 6 0.000000118 -0.000000632 -0.000000940 29 6 -0.000000276 0.000001974 -0.000000480 30 6 -0.000000151 0.000001036 -0.000000548 31 6 -0.000000074 0.000001851 -0.000000326 32 1 0.000000251 -0.000001345 -0.000002138 33 1 0.000000123 -0.000001498 0.000001436 34 1 0.000000280 -0.000002497 0.000000870 35 1 -0.000000158 0.000002067 -0.000002445 36 1 -0.000000071 0.000001577 -0.000002908 37 1 0.000000070 0.000000721 -0.000004104 38 1 -0.000000252 0.000001528 0.000001799 39 1 -0.000000383 0.000002947 0.000000649 40 1 0.000000199 -0.000001454 -0.000000826 41 1 -0.000000455 0.000003571 0.000000527 42 1 0.000000245 -0.000003029 0.000003419 43 1 0.000000540 -0.000003808 -0.000002010 44 1 -0.000000374 0.000001202 0.000006072 45 1 0.000000372 -0.000002652 -0.000001616 46 1 -0.000000205 0.000001935 -0.000000647 47 1 0.000000216 -0.000001338 -0.000001089 48 1 -0.000000381 0.000003271 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000015 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 123 DE= -2.41D-11 DEPred=-2.35D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00055 0.00238 0.00315 0.00348 0.00505 Eigenvalues --- 0.00557 0.00999 0.01118 0.01413 0.01504 Eigenvalues --- 0.01796 0.01860 0.01987 0.02042 0.02067 Eigenvalues --- 0.02129 0.02146 0.02154 0.02165 0.02175 Eigenvalues --- 0.02190 0.02196 0.02205 0.02228 0.02234 Eigenvalues --- 0.02238 0.02261 0.02268 0.02286 0.02447 Eigenvalues --- 0.02505 0.02683 0.02974 0.03103 0.03884 Eigenvalues --- 0.04856 0.04936 0.05403 0.05587 0.05635 Eigenvalues --- 0.05692 0.05924 0.06090 0.06470 0.06856 Eigenvalues --- 0.07368 0.08080 0.09151 0.09327 0.12427 Eigenvalues --- 0.13689 0.14614 0.15418 0.15960 0.15984 Eigenvalues --- 0.16003 0.16004 0.16015 0.16023 0.16064 Eigenvalues --- 0.16080 0.16114 0.16533 0.16785 0.17349 Eigenvalues --- 0.18105 0.18907 0.20129 0.21093 0.22203 Eigenvalues --- 0.22662 0.22779 0.23162 0.23867 0.24125 Eigenvalues --- 0.24158 0.24322 0.24736 0.24967 0.25118 Eigenvalues --- 0.25135 0.25907 0.25945 0.26702 0.27302 Eigenvalues --- 0.28172 0.28680 0.29423 0.30955 0.31531 Eigenvalues --- 0.32427 0.33150 0.34212 0.34454 0.34516 Eigenvalues --- 0.34545 0.34675 0.34909 0.34932 0.35354 Eigenvalues --- 0.35427 0.35472 0.35502 0.35518 0.35560 Eigenvalues --- 0.35586 0.35699 0.35966 0.36207 0.36401 Eigenvalues --- 0.37710 0.41325 0.41617 0.42426 0.42890 Eigenvalues --- 0.42970 0.43771 0.44624 0.45617 0.46410 Eigenvalues --- 0.46866 0.46997 0.47289 0.47607 0.48129 Eigenvalues --- 0.48296 0.49082 0.49909 0.50457 0.52026 Eigenvalues --- 0.53317 0.54137 0.55911 0.56725 0.61221 Eigenvalues --- 0.63420 0.67847 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.68775571D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64402 0.35598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 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1.98166 0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 -0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 -0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 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D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D102 0.00232 0.00000 0.00000 -0.00000 0.00000 0.00233 D103 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 -0.00000 0.00000 0.00000 0.00055 D107 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.758253D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714513 2.562700 2 9 0 -3.569187 -1.142761 1.731909 3 9 0 -7.010344 -1.112180 -1.438201 4 8 0 -0.873558 0.290269 -1.258483 5 7 0 -2.130712 2.040710 0.730746 6 7 0 1.550276 -1.017724 0.229860 7 7 0 -1.823374 2.743140 -0.382147 8 7 0 -3.484781 3.761557 0.751149 9 7 0 8.660958 0.929676 -1.670677 10 6 0 -1.561302 -0.209816 -0.138801 11 6 0 -0.886715 -1.562265 0.256174 12 6 0 -1.438144 0.801592 1.025628 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513699 -0.940735 15 6 0 0.478423 -1.383336 0.866207 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519363 -0.242483 -1.770090 18 6 0 2.652168 -0.968559 1.055227 19 6 0 -5.304170 -1.134882 0.170776 20 6 0 -4.851002 -0.456607 -2.113592 21 6 0 -3.122144 2.659645 1.390300 22 6 0 2.404217 -1.316040 2.361013 23 6 0 -5.722417 -0.899782 -1.130728 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665697 3.762724 -0.326433 26 6 0 5.113811 -0.522489 1.273533 27 6 0 4.033861 -0.212296 -0.863928 28 6 0 6.325764 -0.139221 0.723645 29 6 0 5.240867 0.172601 -1.425713 30 6 0 6.396817 0.211579 -0.633211 31 6 0 7.644689 0.607346 -1.205050 32 1 0 -1.527031 -2.012005 1.020954 33 1 0 -0.380153 1.026614 1.182498 34 1 0 -1.859324 0.401280 1.947617 35 1 0 -0.152186 -2.100517 -1.710749 36 1 0 -1.796841 -2.677964 -1.370244 37 1 0 -0.403921 -3.479713 -0.623558 38 1 0 -1.072261 1.245530 -1.315177 39 1 0 -2.815623 0.095719 -2.522177 40 1 0 -5.989074 -1.482684 0.934834 41 1 0 -5.210877 -0.286118 -3.121965 42 1 0 -3.535536 2.282942 2.315544 43 1 0 3.087329 -1.361050 3.197086 44 1 0 -2.680002 4.529053 -1.089426 45 1 0 5.080902 -0.791514 2.324002 46 1 0 3.135419 -0.243984 -1.469681 47 1 0 7.219380 -0.110139 1.337844 48 1 0 5.294575 0.443817 -2.474757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075917 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336730 8.722130 3.130652 4.811920 7 N 5.930665 4.755767 6.548541 2.772488 1.351442 8 N 7.156478 5.002134 6.401262 4.786120 2.189802 9 N 9.352683 12.862700 15.805472 9.564819 11.111318 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081851 6.380765 2.822739 5.029233 15 C 1.749954 4.146139 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660118 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959273 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140505 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641546 11.141221 5.201010 6.619004 25 C 7.072799 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717185 12.437700 6.551357 7.703748 27 C 4.977178 8.087674 11.095676 4.948839 6.754331 28 C 6.077503 9.996687 13.545184 7.479541 8.732935 29 C 6.294682 9.450810 12.318400 6.117844 7.904450 30 C 6.767070 10.331954 13.496381 7.297637 8.827505 31 C 8.191640 11.723465 14.757409 8.524314 10.067786 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270991 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313921 6.347231 3.356059 2.059650 35 H 4.384976 4.944198 6.934366 2.537869 5.198580 36 H 4.784386 3.888626 5.443979 3.110522 5.176052 37 H 3.821410 4.585682 7.064962 3.851811 5.940625 38 H 5.208253 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186079 6.699460 44 H 8.005959 6.396879 7.120183 4.610760 3.131548 45 H 4.433124 8.677442 12.667093 7.032784 7.909952 46 H 4.909745 7.483965 10.182891 4.049930 6.147670 47 H 6.775522 10.845035 14.532568 8.508636 9.613477 48 H 7.118557 9.938790 12.446148 6.288781 8.243798 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717751 12.704479 0.000000 10 C 3.235822 2.974533 4.501509 10.399024 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588009 2.428959 3.609080 10.453628 1.547259 13 C 4.676164 3.424827 4.416698 11.841528 1.535095 14 C 3.026057 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702992 12.939792 2.577683 17 C 5.504728 3.703608 4.731826 12.236996 2.548759 18 C 1.377612 5.989426 7.754263 6.865815 4.444629 19 C 6.855702 5.240297 5.255675 14.236508 3.867899 20 C 6.839808 4.733161 5.278846 13.590108 3.844845 21 C 6.058149 2.198942 1.324473 12.296499 3.606686 22 C 2.315172 6.471043 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502414 14.509306 4.332995 24 C 2.454827 6.710395 8.605260 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752713 4.127464 26 C 3.746104 7.844115 9.620900 4.833157 6.830051 27 C 2.830774 6.578291 8.656209 4.833733 5.641956 28 C 4.880664 8.714312 10.557633 3.511189 7.934395 29 C 4.216428 7.589480 9.682782 3.511438 6.933390 30 C 5.073957 8.604846 10.590787 2.591975 7.984590 31 C 6.468516 9.740791 11.732045 1.163403 9.303490 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968735 2.734495 4.159891 9.481123 2.160950 34 H 4.073037 3.303544 3.919835 11.137665 2.194401 35 H 2.799425 5.293304 7.178513 9.319613 2.833969 36 H 4.064471 5.510481 6.986907 11.066657 2.768336 37 H 3.257084 6.387255 7.988586 10.134654 3.502392 38 H 3.793040 1.917694 4.052203 9.744829 1.934180 39 H 5.279634 3.545860 4.959920 11.538304 2.710562 40 H 7.586499 6.078247 5.814403 15.074204 4.730544 41 H 7.581765 5.306429 5.862090 14.000436 4.714285 42 H 6.411704 3.228129 2.153186 12.902548 4.016870 43 H 3.359291 7.332823 8.684258 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912630 4.961054 45 H 4.111195 8.214989 9.827271 5.633539 7.107929 46 H 2.449447 5.890269 8.050062 5.652385 4.881762 47 H 5.847228 9.636958 11.397951 3.494361 8.904538 48 H 4.844671 7.767310 9.924261 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583404 7.054602 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689003 8.337947 6.626002 4.732208 27 C 5.223898 5.877178 7.086936 5.359098 4.123814 28 C 7.366372 7.826531 9.445904 7.698087 5.979929 29 C 6.586787 7.142401 8.357140 6.633828 5.509511 30 C 7.548997 8.030347 9.460030 7.706643 6.310261 31 C 8.923410 9.354759 10.760559 9.011841 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835329 8.594930 6.947801 4.863973 46 H 4.570996 5.313876 6.256698 4.578290 3.716736 47 H 8.305868 8.710996 10.422560 8.681283 6.876334 48 H 7.049163 7.596723 8.616377 6.950448 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827798 4.543887 4.997724 22 C 6.662684 7.301188 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276089 9.178012 25 C 4.912315 4.342185 7.250773 5.585275 5.076638 26 C 9.127110 9.158261 2.511240 10.494066 10.524945 27 C 8.141649 7.607446 2.482774 9.440370 8.975641 28 C 10.326690 10.156570 3.780616 11.685563 11.535630 29 C 9.463128 8.776817 3.762801 10.745050 10.134837 30 C 10.483379 9.991460 4.273868 11.805611 11.364481 31 C 11.830073 11.210600 5.702421 13.137778 12.573773 32 H 2.737820 3.858824 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893271 4.122076 4.798581 4.169404 5.116594 35 H 4.550983 3.846257 4.098335 5.569159 4.994357 36 H 3.348038 3.009738 5.347771 4.130036 3.849012 37 H 4.528146 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102699 4.405634 5.371482 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798615 4.892381 7.953321 6.368243 5.533441 45 H 9.240206 9.540838 2.745885 10.611504 10.883342 46 H 7.392128 6.661560 2.670899 8.643579 8.015158 47 H 11.250889 11.180222 4.655769 12.619487 12.558924 48 H 9.811380 8.868656 4.630109 11.037415 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823626 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632885 7.947036 0.000000 26 C 8.830095 3.025597 11.106154 1.403782 9.024616 27 C 8.033555 3.778126 9.784108 1.403217 7.808569 28 C 9.876288 4.409582 12.213756 2.425957 9.857698 29 C 9.168167 4.960033 11.019557 2.426841 8.752780 30 C 10.034852 5.219181 12.180249 2.803777 9.738270 31 C 11.263768 6.624105 13.452007 4.232348 10.818153 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664013 3.871289 34 H 2.646797 4.614961 5.108078 6.065509 4.137735 35 H 6.410640 4.871329 5.727623 4.901477 6.527761 36 H 6.153625 5.781523 4.316184 6.398550 6.582317 37 H 7.009714 4.634090 5.932931 5.355599 7.593208 38 H 3.677139 5.671148 5.124485 5.635215 3.138935 39 H 4.687766 7.285969 3.372922 7.434889 4.276762 40 H 5.058224 8.515228 2.162735 9.990025 6.336397 41 H 5.779348 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945171 5.175806 8.213261 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471455 44 H 3.136753 8.480562 6.223363 8.508587 1.081491 45 H 8.948311 2.727845 11.342777 2.165836 9.368868 46 H 7.467775 4.044524 8.888545 2.147345 7.142386 47 H 10.706147 5.068221 13.198768 3.408811 10.746331 48 H 9.523115 5.902198 11.179705 3.409988 8.887990 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708909 5.020585 6.821953 6.255235 7.063172 34 H 7.066282 6.558269 8.293728 7.864119 8.652197 35 H 6.255145 4.669633 7.192829 5.859465 7.028251 36 H 7.706669 6.350823 8.763920 7.593295 8.719444 37 H 6.541368 5.516131 7.632988 6.771003 7.737943 38 H 6.935041 5.329292 7.797763 6.404606 7.571080 39 H 8.812804 7.054083 9.703376 8.131124 9.404821 40 H 11.149473 10.262001 12.389703 11.594125 12.599190 41 H 11.223879 9.516793 12.161595 10.598427 11.881925 42 H 9.152455 8.580852 10.278436 9.771172 10.565857 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583589 8.222359 10.304554 9.046100 10.061677 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382974 3.251867 0.000000 34 H 10.015390 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266357 4.749416 0.000000 36 H 9.998152 2.496823 4.716715 4.527014 1.776029 37 H 9.045569 2.473855 4.854832 4.877627 1.774130 38 H 8.740974 4.034335 2.601022 3.460932 3.492714 39 H 10.555317 4.319345 4.530198 4.581150 3.546232 40 H 13.958038 4.494155 6.149628 4.650795 6.438175 41 H 13.028370 5.806306 6.602088 6.116052 5.556432 42 H 11.840593 4.914939 3.580307 2.546705 6.846372 43 H 6.634977 5.143113 4.667219 5.397810 5.926897 44 H 11.045017 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867857 7.052032 6.736313 46 H 4.596554 5.573832 4.583418 6.086193 3.783276 47 H 2.676188 8.956406 7.685651 9.113519 8.221648 48 H 2.676179 8.048936 6.776260 8.410557 6.060078 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508445 5.357775 4.701718 43 H 6.815415 5.592395 6.667606 8.347274 9.354874 44 H 7.266355 8.338939 3.662966 4.661075 7.154619 45 H 8.031781 6.782169 7.433343 9.307402 11.178188 46 H 5.501030 4.869578 4.466217 6.052937 9.516956 47 H 9.758058 8.562467 8.810656 10.753763 13.285690 48 H 7.826471 7.161975 6.521040 8.117803 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807101 4.167826 9.291373 0.000000 45 H 11.654815 9.148517 2.249663 10.009573 0.000000 46 H 8.508377 8.075576 4.798840 7.532968 4.298456 47 H 13.207276 11.061236 4.700575 11.198728 2.451503 48 H 10.550650 10.212748 6.348172 9.066542 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011736542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2310 1790. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000454 -0.000003148 -0.000002093 2 9 0.000000312 -0.000002321 -0.000000749 3 9 -0.000000186 0.000001416 -0.000000222 4 8 -0.000000190 0.000001486 0.000000597 5 7 -0.000000087 -0.000001001 0.000003038 6 7 0.000000094 -0.000000225 -0.000001346 7 7 -0.000000147 0.000000313 0.000003717 8 7 -0.000000061 -0.000001160 0.000005319 9 7 -0.000000356 0.000002418 0.000000009 10 6 -0.000000047 0.000000060 0.000000091 11 6 0.000000087 -0.000000371 -0.000001676 12 6 0.000000121 -0.000001356 0.000001308 13 6 -0.000000086 0.000000407 0.000000004 14 6 -0.000000026 0.000001092 -0.000002857 15 6 0.000000213 -0.000001068 -0.000001668 16 6 0.000000127 -0.000000756 -0.000000484 17 6 -0.000000211 0.000001980 0.000000393 18 6 0.000000192 -0.000001188 -0.000001482 19 6 0.000000094 -0.000000481 -0.000000474 20 6 -0.000000288 0.000002354 0.000000247 21 6 0.000000134 -0.000001888 0.000003806 22 6 0.000000416 -0.000002826 -0.000001865 23 6 -0.000000123 0.000001095 -0.000000118 24 6 0.000000105 -0.000000444 -0.000001172 25 6 -0.000000248 0.000000312 0.000005111 26 6 0.000000156 -0.000001358 -0.000001287 27 6 -0.000000136 0.000001205 -0.000000706 28 6 0.000000092 -0.000000656 -0.000000834 29 6 -0.000000362 0.000001956 -0.000000517 30 6 -0.000000212 0.000001024 -0.000000536 31 6 0.000000092 0.000001904 -0.000000402 32 1 0.000000250 -0.000001351 -0.000002133 33 1 0.000000127 -0.000001496 0.000001434 34 1 0.000000274 -0.000002499 0.000000874 35 1 -0.000000156 0.000002070 -0.000002443 36 1 -0.000000074 0.000001576 -0.000002910 37 1 0.000000068 0.000000722 -0.000004104 38 1 -0.000000251 0.000001541 0.000001803 39 1 -0.000000386 0.000002941 0.000000642 40 1 0.000000203 -0.000001451 -0.000000824 41 1 -0.000000456 0.000003571 0.000000524 42 1 0.000000249 -0.000003018 0.000003415 43 1 0.000000532 -0.000003815 -0.000002016 44 1 -0.000000372 0.000001191 0.000006072 45 1 0.000000390 -0.000002633 -0.000001615 46 1 -0.000000188 0.000001922 -0.000000646 47 1 0.000000233 -0.000001317 -0.000001084 48 1 -0.000000364 0.000003268 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000027 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 124 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00045 0.00253 0.00310 0.00349 0.00513 Eigenvalues --- 0.00552 0.01002 0.01124 0.01412 0.01504 Eigenvalues --- 0.01796 0.01864 0.01985 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02206 0.02230 0.02234 Eigenvalues --- 0.02239 0.02261 0.02268 0.02287 0.02450 Eigenvalues --- 0.02505 0.02678 0.02971 0.03091 0.03891 Eigenvalues --- 0.04861 0.04934 0.05411 0.05594 0.05655 Eigenvalues --- 0.05697 0.05958 0.06095 0.06469 0.06889 Eigenvalues --- 0.07378 0.08146 0.09150 0.09328 0.12435 Eigenvalues --- 0.13698 0.14541 0.15344 0.15960 0.15986 Eigenvalues --- 0.16004 0.16004 0.16015 0.16023 0.16068 Eigenvalues --- 0.16089 0.16114 0.16521 0.16921 0.17352 Eigenvalues --- 0.18091 0.18918 0.20183 0.21079 0.22193 Eigenvalues --- 0.22654 0.22752 0.23177 0.23851 0.24132 Eigenvalues --- 0.24154 0.24317 0.24741 0.24967 0.25117 Eigenvalues --- 0.25133 0.25907 0.25955 0.26706 0.27313 Eigenvalues --- 0.28161 0.28734 0.29421 0.30955 0.31582 Eigenvalues --- 0.32431 0.33285 0.34142 0.34452 0.34518 Eigenvalues --- 0.34544 0.34675 0.34915 0.35031 0.35356 Eigenvalues --- 0.35428 0.35474 0.35492 0.35515 0.35558 Eigenvalues --- 0.35581 0.35660 0.35972 0.36195 0.36444 Eigenvalues --- 0.37720 0.41404 0.41650 0.42455 0.42872 Eigenvalues --- 0.43025 0.43891 0.44695 0.45514 0.46391 Eigenvalues --- 0.46778 0.47006 0.47268 0.47606 0.48128 Eigenvalues --- 0.48396 0.49005 0.49832 0.50440 0.52086 Eigenvalues --- 0.53338 0.54045 0.55942 0.56723 0.61372 Eigenvalues --- 0.63480 0.67800 1.27197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.01967388D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41422 0.58578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 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D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.025493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714522 2.562697 2 9 0 -3.569186 -1.142758 1.731910 3 9 0 -7.010347 -1.112176 -1.438195 4 8 0 -0.873559 0.290265 -1.258486 5 7 0 -2.130708 2.040710 0.730743 6 7 0 1.550275 -1.017725 0.229860 7 7 0 -1.823372 2.743137 -0.382152 8 7 0 -3.484773 3.761559 0.751148 9 7 0 8.660956 0.929687 -1.670671 10 6 0 -1.561302 -0.209818 -0.138803 11 6 0 -0.886715 -1.562268 0.256172 12 6 0 -1.438141 0.801591 1.025625 13 6 0 -3.038211 -0.457604 -0.476237 14 6 0 -0.805312 -2.513702 -0.940737 15 6 0 0.478422 -1.383340 0.866206 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519365 -0.242485 -1.770089 18 6 0 2.652167 -0.968562 1.055226 19 6 0 -5.304171 -1.134878 0.170780 20 6 0 -4.851005 -0.456608 -2.113589 21 6 0 -3.122137 2.659648 1.390299 22 6 0 2.404217 -1.316047 2.361011 23 6 0 -5.722419 -0.899780 -1.130723 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665693 3.762723 -0.326437 26 6 0 5.113809 -0.522487 1.273535 27 6 0 4.033860 -0.212295 -0.863927 28 6 0 6.325762 -0.139216 0.723647 29 6 0 5.240866 0.172604 -1.425711 30 6 0 6.396815 0.211584 -0.633208 31 6 0 7.644687 0.607355 -1.205046 32 1 0 -1.527032 -2.012007 1.020952 33 1 0 -0.380149 1.026612 1.182493 34 1 0 -1.859320 0.401280 1.947615 35 1 0 -0.152186 -2.100521 -1.710751 36 1 0 -1.796843 -2.677965 -1.370246 37 1 0 -0.403924 -3.479716 -0.623560 38 1 0 -1.072261 1.245527 -1.315181 39 1 0 -2.815625 0.095715 -2.522177 40 1 0 -5.989074 -1.482679 0.934839 41 1 0 -5.210881 -0.286119 -3.121962 42 1 0 -3.535527 2.282946 2.315545 43 1 0 3.087328 -1.361060 3.197084 44 1 0 -2.679998 4.529051 -1.089430 45 1 0 5.080900 -0.791513 2.324004 46 1 0 3.135419 -0.243985 -1.469681 47 1 0 7.219377 -0.110133 1.337847 48 1 0 5.294574 0.443821 -2.474755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611013 4.273457 6.297563 0.000000 5 N 5.075920 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811917 7 N 5.930669 4.755766 6.548540 2.772488 1.351442 8 N 7.156480 5.002134 6.401264 4.786121 2.189802 9 N 9.352683 12.862696 15.805473 9.564818 11.111308 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672595 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081853 6.380767 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400983 5.660115 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661205 21 C 5.959275 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008938 10.154286 5.140507 5.872915 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641543 11.141222 5.201010 6.618999 25 C 7.072802 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717181 12.437699 6.551357 7.703741 27 C 4.977178 8.087672 11.095678 4.948839 6.754325 28 C 6.077503 9.996684 13.545184 7.479541 8.732927 29 C 6.294682 9.450808 12.318402 6.117843 7.904443 30 C 6.767070 10.331950 13.496382 7.297636 8.827497 31 C 8.191640 11.723462 14.757410 8.524313 10.067777 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270996 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347231 3.356059 2.059650 35 H 4.384975 4.944200 6.934369 2.537869 5.198579 36 H 4.784384 3.888629 5.443982 3.110520 5.176052 37 H 3.821408 4.585684 7.064963 3.851811 5.940625 38 H 5.208257 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866810 3.475228 6.139363 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186082 6.699461 44 H 8.005963 6.396878 7.120182 4.610760 3.131548 45 H 4.433124 8.677438 12.667091 7.032784 7.909946 46 H 4.909745 7.483963 10.182893 4.049930 6.147665 47 H 6.775522 10.845030 14.532568 8.508635 9.613469 48 H 7.118557 9.938788 12.446150 6.288780 8.243791 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961681 2.254286 0.000000 9 N 7.613555 10.717743 12.704466 0.000000 10 C 3.235821 2.974532 4.501509 10.399022 0.000000 11 C 2.497226 4.452111 5.944580 10.053885 1.562112 12 C 3.588005 2.428959 3.609080 10.453620 1.547259 13 C 4.676163 3.424826 4.416699 11.841526 1.535095 14 C 3.026059 5.383569 7.029999 10.099503 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702993 12.939790 2.577683 17 C 5.504729 3.703607 4.731829 12.236997 2.548759 18 C 1.377612 5.989425 7.754260 6.865815 4.444628 19 C 6.855701 5.240296 5.255676 14.236507 3.867899 20 C 6.839809 4.733161 5.278848 13.590110 3.844845 21 C 6.058145 2.198942 1.324473 12.296487 3.606687 22 C 2.315172 6.471045 7.940652 7.774611 4.816447 23 C 7.399809 5.388300 5.502416 14.509307 4.332995 24 C 2.454827 6.710391 8.605254 5.395752 5.557499 25 C 6.398166 1.323693 1.353545 11.752703 4.127465 26 C 3.746104 7.844111 9.620892 4.833157 6.830049 27 C 2.830774 6.578286 8.656202 4.833733 5.641954 28 C 4.880664 8.714306 10.557623 3.511189 7.934393 29 C 4.216428 7.589474 9.682773 3.511438 6.933388 30 C 5.073957 8.604839 10.590777 2.591975 7.984588 31 C 6.468516 9.740783 11.732033 1.163403 9.303488 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968730 2.734495 4.159890 9.481114 2.160950 34 H 4.073032 3.303544 3.919835 11.137657 2.194401 35 H 2.799426 5.293303 7.178514 9.319616 2.833970 36 H 4.064472 5.510480 6.986909 11.066660 2.768336 37 H 3.257087 6.387254 7.988587 10.134660 3.502392 38 H 3.793040 1.917694 4.052203 9.744826 1.934180 39 H 5.279634 3.545860 4.959922 11.538306 2.710562 40 H 7.586499 6.078245 5.814404 15.074202 4.730544 41 H 7.581766 5.306428 5.862093 14.000439 4.714285 42 H 6.411699 3.228129 2.153186 12.902535 4.016871 43 H 3.359291 7.332826 8.684258 7.746476 5.836375 44 H 7.099469 2.103222 2.150451 11.912620 4.961054 45 H 4.111195 8.214986 9.827263 5.633539 7.107928 46 H 2.449447 5.890265 8.050057 5.652386 4.881761 47 H 5.847228 9.636952 11.397940 3.494361 8.904536 48 H 4.844671 7.767303 9.924252 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457009 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583399 7.054602 5.333736 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688997 8.337945 6.626004 4.732208 27 C 5.223898 5.877173 7.086936 5.359100 4.123814 28 C 7.366372 7.826525 9.445902 7.698089 5.979929 29 C 6.586787 7.142395 8.357139 6.633831 5.509511 30 C 7.548997 8.030340 9.460029 7.706646 6.310261 31 C 8.923410 9.354752 10.760558 9.011845 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943600 6.408218 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835324 8.594928 6.947802 4.863973 46 H 4.570996 5.313871 6.256698 4.578292 3.716736 47 H 8.305868 8.710989 10.422559 8.681286 6.876334 48 H 7.049163 7.596717 8.616377 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309086 6.827793 4.543889 4.997726 22 C 6.662682 7.301188 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809832 1.470284 9.276088 9.178013 25 C 4.912315 4.342186 7.250771 5.585274 5.076638 26 C 9.127108 9.158261 2.511240 10.494065 10.524945 27 C 8.141649 7.607447 2.482774 9.440370 8.975643 28 C 10.326688 10.156570 3.780616 11.685561 11.535631 29 C 9.463127 8.776818 3.762801 10.745050 10.134838 30 C 10.483377 9.991461 4.273868 11.805609 11.364482 31 C 11.830071 11.210600 5.702421 13.137777 12.573774 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632059 5.471891 5.749144 34 H 2.893270 4.122076 4.798576 4.169404 5.116594 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348041 3.009738 5.347772 4.130040 3.849012 37 H 4.528147 4.636827 4.296965 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803172 7.102693 4.405637 5.371486 43 H 7.581469 8.341008 2.220580 8.923392 9.593666 44 H 5.798614 4.892381 7.953319 6.368242 5.533441 45 H 9.240203 9.540838 2.745885 10.611501 10.883342 46 H 7.392128 6.661561 2.670899 8.643580 8.015160 47 H 11.250887 11.180222 4.655769 12.619484 12.558924 48 H 9.811379 8.868658 4.630109 11.037415 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823619 2.538609 9.812087 0.000000 25 C 2.091004 7.662915 5.632885 7.947031 0.000000 26 C 8.830086 3.025596 11.106154 1.403782 9.024610 27 C 8.033547 3.778126 9.784109 1.403217 7.808564 28 C 9.876277 4.409581 12.213755 2.425957 9.857690 29 C 9.168158 4.960033 11.019558 2.426841 8.752772 30 C 10.034841 5.219181 12.180250 2.803777 9.738261 31 C 11.263757 6.624105 13.452008 4.232348 10.818144 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664007 3.871289 34 H 2.646797 4.614960 5.108078 6.065503 4.137735 35 H 6.410641 4.871329 5.727626 4.901478 6.527761 36 H 6.153627 5.781523 4.316186 6.398551 6.582317 37 H 7.009714 4.634089 5.932932 5.355602 7.593208 38 H 3.677139 5.671150 5.124484 5.635215 3.138936 39 H 4.687768 7.285970 3.372922 7.434890 4.276763 40 H 5.058225 8.515226 2.162735 9.990024 6.336397 41 H 5.779351 9.439993 2.145526 9.850678 5.539501 42 H 1.081145 6.945169 5.175809 8.213253 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471458 44 H 3.136753 8.480564 6.223363 8.508584 1.081491 45 H 8.948303 2.727845 11.342776 2.165836 9.368863 46 H 7.467769 4.044524 8.888546 2.147345 7.142381 47 H 10.706136 5.068221 13.198768 3.408811 10.746323 48 H 9.523107 5.902198 11.179706 3.409988 8.887982 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708903 5.020578 6.821945 6.255227 7.063163 34 H 7.066276 6.558263 8.293720 7.864112 8.652190 35 H 6.255147 4.669635 7.192831 5.859467 7.028253 36 H 7.706671 6.350825 8.763923 7.593297 8.719446 37 H 6.541372 5.516134 7.632993 6.771008 7.737948 38 H 6.935040 5.329291 7.797761 6.404604 7.571077 39 H 8.812805 7.054085 9.703378 8.131126 9.404822 40 H 11.149471 10.262000 12.389701 11.594124 12.599188 41 H 11.223880 9.516796 12.161596 10.598430 11.881928 42 H 9.152445 8.580844 10.278425 9.771162 10.565845 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583584 8.222354 10.304547 9.046093 10.061670 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382966 3.251868 0.000000 34 H 10.015382 2.606353 1.778875 0.000000 35 H 8.269194 3.059450 4.266355 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045574 2.473855 4.854831 4.877627 1.774130 38 H 8.740971 4.034335 2.601023 3.460932 3.492713 39 H 10.555319 4.319344 4.530198 4.581150 3.546234 40 H 13.958037 4.494155 6.149627 4.650795 6.438178 41 H 13.028373 5.806304 6.602088 6.116052 5.556434 42 H 11.840580 4.914940 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667221 5.397809 5.926896 44 H 11.045008 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867851 7.052026 6.736315 46 H 4.596554 5.573832 4.583411 6.086189 3.783277 47 H 2.676188 8.956406 7.685643 9.113511 8.221651 48 H 2.676179 8.048936 6.776252 8.410551 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508446 5.357778 4.701720 43 H 6.815414 5.592394 6.667609 8.347275 9.354872 44 H 7.266354 8.338939 3.662966 4.661076 7.154617 45 H 8.031782 6.782172 7.433342 9.307403 11.178185 46 H 5.501032 4.869581 4.466216 6.052939 9.516956 47 H 9.758061 8.562472 8.810654 10.753764 13.285687 48 H 7.826473 7.161979 6.521038 8.117805 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610394 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654815 9.148506 2.249663 10.009569 0.000000 46 H 8.508380 8.075570 4.798840 7.532964 4.298456 47 H 13.207277 11.061223 4.700575 11.198720 2.451503 48 H 10.550653 10.212739 6.348172 9.066534 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012612533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2718 1972. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.92D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000003147 -0.000002102 2 9 0.000000310 -0.000002324 -0.000000758 3 9 -0.000000144 0.000001419 -0.000000214 4 8 -0.000000196 0.000001480 0.000000599 5 7 0.000000093 -0.000001040 0.000002839 6 7 0.000000058 -0.000000248 -0.000001356 7 7 -0.000000226 0.000000396 0.000003805 8 7 -0.000000076 -0.000001041 0.000005194 9 7 -0.000000268 0.000002436 -0.000000032 10 6 0.000000011 0.000000090 0.000000089 11 6 0.000000131 -0.000000389 -0.000001663 12 6 0.000000107 -0.000001347 0.000001320 13 6 -0.000000021 0.000000421 0.000000015 14 6 -0.000000024 0.000001095 -0.000002850 15 6 0.000000185 -0.000001053 -0.000001672 16 6 0.000000108 -0.000000788 -0.000000370 17 6 -0.000000295 0.000001994 0.000000278 18 6 0.000000225 -0.000001202 -0.000001452 19 6 0.000000040 -0.000000486 -0.000000521 20 6 -0.000000288 0.000002346 0.000000283 21 6 0.000000063 -0.000001887 0.000003870 22 6 0.000000399 -0.000002806 -0.000001863 23 6 -0.000000125 0.000001100 -0.000000154 24 6 0.000000093 -0.000000449 -0.000001159 25 6 -0.000000203 0.000000195 0.000005153 26 6 0.000000242 -0.000001341 -0.000001294 27 6 -0.000000109 0.000001230 -0.000000744 28 6 0.000000118 -0.000000606 -0.000001057 29 6 -0.000000153 0.000001981 -0.000000421 30 6 -0.000000075 0.000001056 -0.000000569 31 6 -0.000000336 0.000001776 -0.000000211 32 1 0.000000236 -0.000001350 -0.000002133 33 1 0.000000120 -0.000001501 0.000001432 34 1 0.000000262 -0.000002512 0.000000894 35 1 -0.000000154 0.000002072 -0.000002449 36 1 -0.000000086 0.000001574 -0.000002915 37 1 0.000000069 0.000000723 -0.000004104 38 1 -0.000000259 0.000001540 0.000001811 39 1 -0.000000378 0.000002947 0.000000652 40 1 0.000000211 -0.000001454 -0.000000817 41 1 -0.000000444 0.000003570 0.000000544 42 1 0.000000211 -0.000003054 0.000003489 43 1 0.000000533 -0.000003809 -0.000002016 44 1 -0.000000377 0.000001185 0.000006090 45 1 0.000000375 -0.000002645 -0.000001604 46 1 -0.000000215 0.000001927 -0.000000656 47 1 0.000000185 -0.000001334 -0.000001091 48 1 -0.000000393 0.000003258 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000015 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 125 DE= -1.50D-11 DEPred=-1.03D-12 R= 1.46D+01 Trust test= 1.46D+01 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00051 0.00254 0.00312 0.00351 0.00514 Eigenvalues --- 0.00551 0.01000 0.01128 0.01411 0.01504 Eigenvalues --- 0.01796 0.01858 0.01986 0.02041 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02189 0.02196 0.02205 0.02229 0.02234 Eigenvalues --- 0.02238 0.02261 0.02268 0.02286 0.02448 Eigenvalues --- 0.02505 0.02682 0.02966 0.03078 0.03885 Eigenvalues --- 0.04860 0.04933 0.05399 0.05592 0.05646 Eigenvalues --- 0.05695 0.05937 0.06097 0.06466 0.06875 Eigenvalues --- 0.07369 0.08099 0.09146 0.09328 0.12447 Eigenvalues --- 0.13669 0.14544 0.15339 0.15959 0.15986 Eigenvalues --- 0.16004 0.16004 0.16015 0.16022 0.16065 Eigenvalues --- 0.16084 0.16114 0.16511 0.16835 0.17362 Eigenvalues --- 0.18091 0.18920 0.20145 0.21060 0.22187 Eigenvalues --- 0.22648 0.22754 0.23167 0.23857 0.24111 Eigenvalues --- 0.24153 0.24314 0.24736 0.24967 0.25118 Eigenvalues --- 0.25133 0.25907 0.25936 0.26699 0.27303 Eigenvalues --- 0.28210 0.28701 0.29424 0.30990 0.31563 Eigenvalues --- 0.32430 0.33115 0.34033 0.34449 0.34515 Eigenvalues --- 0.34541 0.34676 0.34916 0.34962 0.35354 Eigenvalues --- 0.35428 0.35474 0.35487 0.35513 0.35556 Eigenvalues --- 0.35579 0.35652 0.35987 0.36194 0.36425 Eigenvalues --- 0.37668 0.41346 0.41577 0.42491 0.42893 Eigenvalues --- 0.42985 0.43977 0.44668 0.45493 0.46423 Eigenvalues --- 0.46726 0.47002 0.47228 0.47604 0.48136 Eigenvalues --- 0.48309 0.48929 0.49868 0.50429 0.51954 Eigenvalues --- 0.53344 0.54001 0.55929 0.56698 0.61243 Eigenvalues --- 0.63427 0.67807 1.27026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.90334547D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 5.13062830D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 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3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.372425D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714512 2.562698 2 9 0 -3.569188 -1.142766 1.731907 3 9 0 -7.010343 -1.112179 -1.438204 4 8 0 -0.873559 0.290273 -1.258481 5 7 0 -2.130715 2.040710 0.730750 6 7 0 1.550276 -1.017723 0.229859 7 7 0 -1.823376 2.743142 -0.382141 8 7 0 -3.484785 3.761555 0.751156 9 7 0 8.660962 0.929668 -1.670679 10 6 0 -1.561303 -0.209814 -0.138801 11 6 0 -0.886714 -1.562264 0.256172 12 6 0 -1.438146 0.801591 1.025631 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805310 -2.513696 -0.940738 15 6 0 0.478423 -1.383335 0.866206 16 6 0 -3.968980 -0.907492 0.461855 17 6 0 -3.519363 -0.242480 -1.770090 18 6 0 2.652168 -0.968558 1.055226 19 6 0 -5.304170 -1.134884 0.170773 20 6 0 -4.851002 -0.456604 -2.113593 21 6 0 -3.122148 2.659643 1.390305 22 6 0 2.404217 -1.316038 2.361012 23 6 0 -5.722417 -0.899782 -1.130730 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665700 3.762725 -0.326426 26 6 0 5.113809 -0.522473 1.273536 27 6 0 4.033865 -0.212313 -0.863934 28 6 0 6.325762 -0.139207 0.723647 29 6 0 5.240873 0.172582 -1.425719 30 6 0 6.396819 0.211575 -0.633213 31 6 0 7.644692 0.607340 -1.205052 32 1 0 -1.527030 -2.012006 1.020951 33 1 0 -0.380155 1.026614 1.182502 34 1 0 -1.859326 0.401278 1.947619 35 1 0 -0.152185 -2.100512 -1.710752 36 1 0 -1.796840 -2.677960 -1.370247 37 1 0 -0.403919 -3.479710 -0.623563 38 1 0 -1.072262 1.245534 -1.315173 39 1 0 -2.815623 0.095725 -2.522176 40 1 0 -5.989074 -1.482689 0.934830 41 1 0 -5.210877 -0.286113 -3.121965 42 1 0 -3.535540 2.282937 2.315548 43 1 0 3.087329 -1.361049 3.197085 44 1 0 -2.680005 4.529056 -1.089417 45 1 0 5.080896 -0.791483 2.324009 46 1 0 3.135427 -0.244013 -1.469689 47 1 0 7.219375 -0.110113 1.337850 48 1 0 5.294583 0.443784 -2.474766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611008 4.273457 6.297563 0.000000 5 N 5.075914 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722131 3.130652 4.811922 7 N 5.930662 4.755768 6.548542 2.772488 1.351441 8 N 7.156475 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862703 15.805473 9.564821 11.111325 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672590 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916176 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959271 3.843806 6.111070 4.205488 1.342025 22 C 1.711993 6.008940 10.154287 5.140504 5.872914 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141222 5.201010 6.619007 25 C 7.072796 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717184 12.437699 6.551353 7.703742 27 C 4.977178 8.087679 11.095679 4.948845 6.754345 28 C 6.077503 9.996687 13.545183 7.479539 8.732931 29 C 6.294682 9.450815 12.318403 6.117850 7.904464 30 C 6.767070 10.331956 13.496382 7.297639 8.827511 31 C 8.191640 11.723467 14.757410 8.524317 10.067793 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270988 3.895893 7.443248 2.596929 2.072904 34 H 3.416331 2.313921 6.347230 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537869 5.198580 36 H 4.784386 3.888624 5.443979 3.110522 5.176052 37 H 3.821412 4.585681 7.064961 3.851811 5.940625 38 H 5.208251 4.606876 6.390208 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475227 6.139359 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186078 6.699458 44 H 8.005956 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677438 12.667090 7.032778 7.909938 46 H 4.909746 7.483971 10.182895 4.049942 6.147694 47 H 6.775522 10.845033 14.532567 8.508632 9.613469 48 H 7.118557 9.938796 12.446152 6.288791 8.243820 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613555 10.717759 12.704489 0.000000 10 C 3.235823 2.974533 4.501509 10.399027 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588011 2.428959 3.609080 10.453634 1.547259 13 C 4.676164 3.424827 4.416698 11.841530 1.535095 14 C 3.026056 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317762 4.702992 12.939794 2.577683 17 C 5.504729 3.703608 4.731826 12.236998 2.548759 18 C 1.377612 5.989427 7.754265 6.865815 4.444629 19 C 6.855702 5.240298 5.255675 14.236510 3.867899 20 C 6.839809 4.733162 5.278845 13.590110 3.844845 21 C 6.058152 2.198942 1.324473 12.296508 3.606686 22 C 2.315172 6.471041 7.940651 7.774611 4.816445 23 C 7.399809 5.388302 5.502414 14.509308 4.332995 24 C 2.454827 6.710397 8.605263 5.395751 5.557501 25 C 6.398171 1.323693 1.353545 11.752723 4.127464 26 C 3.746104 7.844108 9.620893 4.833157 6.830048 27 C 2.830774 6.578306 8.656226 4.833733 5.641962 28 C 4.880664 8.714308 10.557630 3.511189 7.934393 29 C 4.216428 7.589495 9.682800 3.511438 6.933396 30 C 5.073957 8.604852 10.590795 2.591975 7.984592 31 C 6.468516 9.740798 11.732053 1.163403 9.303492 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968738 2.734495 4.159891 9.481130 2.160950 34 H 4.073039 3.303544 3.919835 11.137671 2.194402 35 H 2.799425 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510482 6.986907 11.066655 2.768336 37 H 3.257083 6.387255 7.988586 10.134650 3.502392 38 H 3.793041 1.917694 4.052203 9.744834 1.934180 39 H 5.279634 3.545860 4.959919 11.538306 2.710563 40 H 7.586500 6.078248 5.814404 15.074206 4.730544 41 H 7.581765 5.306429 5.862089 14.000438 4.714285 42 H 6.411706 3.228129 2.153186 12.902557 4.016870 43 H 3.359291 7.332821 8.684257 7.746476 5.836373 44 H 7.099473 2.103222 2.150451 11.912640 4.961054 45 H 4.111195 8.214974 9.827254 5.633538 7.107924 46 H 2.449448 5.890295 8.050089 5.652385 4.881772 47 H 5.847228 9.636949 11.397941 3.494361 8.904535 48 H 4.844671 7.767334 9.924288 3.495017 7.272352 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583407 7.054603 5.333733 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688999 8.337945 6.626005 4.732209 27 C 5.223898 5.877190 7.086941 5.359093 4.123814 28 C 7.366372 7.826529 9.445903 7.698088 5.979929 29 C 6.586787 7.142412 8.357144 6.633823 5.509512 30 C 7.548997 8.030352 9.460032 7.706642 6.310261 31 C 8.923410 9.354764 10.760561 9.011840 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835319 8.594926 6.947806 4.863973 46 H 4.570996 5.313895 6.256705 4.578281 3.716736 47 H 8.305868 8.710990 10.422558 8.681287 6.876334 48 H 7.049163 7.596739 8.616384 6.950441 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827799 4.543887 4.997723 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809832 1.470284 9.276090 9.178012 25 C 4.912316 4.342185 7.250774 5.585275 5.076637 26 C 9.127109 9.158259 2.511240 10.494065 10.524943 27 C 8.141653 7.607449 2.482774 9.440374 8.975645 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463132 8.776821 3.762801 10.745053 10.134840 30 C 10.483380 9.991462 4.273868 11.805612 11.364482 31 C 11.830075 11.210601 5.702421 13.137780 12.573774 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632064 5.471891 5.749144 34 H 2.893270 4.122076 4.798582 4.169403 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803168 7.102701 4.405633 5.371481 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798616 4.892381 7.953321 6.368244 5.533441 45 H 9.240202 9.540834 2.745885 10.611501 10.883339 46 H 7.392135 6.661566 2.670899 8.643585 8.015164 47 H 11.250887 11.180219 4.655769 12.619485 12.558922 48 H 9.811386 8.868663 4.630109 11.037420 10.191862 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823630 2.538609 9.812087 0.000000 25 C 2.091004 7.662912 5.632885 7.947039 0.000000 26 C 8.830089 3.025596 11.106153 1.403782 9.024608 27 C 8.033570 3.778126 9.784111 1.403217 7.808586 28 C 9.876285 4.409581 12.213755 2.425957 9.857694 29 C 9.168183 4.960033 11.019560 2.426841 8.752797 30 C 10.034858 5.219181 12.180251 2.803777 9.738277 31 C 11.263777 6.624105 13.452009 4.232348 10.818162 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664017 3.871289 34 H 2.646797 4.614961 5.108078 6.065512 4.137735 35 H 6.410640 4.871330 5.727622 4.901476 6.527761 36 H 6.153625 5.781523 4.316184 6.398549 6.582318 37 H 7.009714 4.634091 5.932930 5.355597 7.593208 38 H 3.677139 5.671146 5.124485 5.635217 3.138935 39 H 4.687765 7.285968 3.372922 7.434890 4.276761 40 H 5.058224 8.515228 2.162735 9.990026 6.336398 41 H 5.779347 9.439992 2.145526 9.850677 5.539499 42 H 1.081145 6.945171 5.175805 8.213265 3.150622 43 H 7.614986 1.080595 9.826208 2.948837 8.471453 44 H 3.136753 8.480560 6.223364 8.508590 1.081491 45 H 8.948296 2.727845 11.342774 2.165836 9.368851 46 H 7.467799 4.044524 8.888550 2.147345 7.142413 47 H 10.706138 5.068220 13.198767 3.408811 10.746320 48 H 9.523139 5.902198 11.179709 3.409988 8.888017 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708904 5.020599 6.821951 6.255248 7.063177 34 H 7.066279 6.558279 8.293726 7.864129 8.652202 35 H 6.255148 4.669627 7.192831 5.859460 7.028249 36 H 7.706671 6.350819 8.763922 7.593291 8.719442 37 H 6.541373 5.516121 7.632991 6.770994 7.737940 38 H 6.935036 5.329303 7.797760 6.404616 7.571083 39 H 8.812802 7.054087 9.703375 8.131128 9.404822 40 H 11.149473 10.262004 12.389703 11.594128 12.599191 41 H 11.223877 9.516796 12.161594 10.598430 11.881926 42 H 9.152450 8.580866 10.278434 9.771187 10.565864 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583581 8.222376 10.304549 9.046119 10.061684 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382981 3.251866 0.000000 34 H 10.015395 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266357 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045565 2.473855 4.854832 4.877628 1.774130 38 H 8.740978 4.034335 2.601022 3.460932 3.492714 39 H 10.555319 4.319346 4.530198 4.581150 3.546232 40 H 13.958040 4.494155 6.149628 4.650795 6.438174 41 H 13.028371 5.806306 6.602088 6.116052 5.556431 42 H 11.840601 4.914939 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667218 5.397810 5.926898 44 H 11.045026 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867844 7.052023 6.736319 46 H 4.596554 5.573831 4.583440 6.086210 3.783265 47 H 2.676188 8.956407 7.685645 9.113514 8.221652 48 H 2.676179 8.048935 6.776279 8.410572 6.060070 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357774 4.701717 43 H 6.815415 5.592396 6.667604 8.347273 9.354874 44 H 7.266356 8.338940 3.662966 4.661074 7.154620 45 H 8.031786 6.782179 7.433333 9.307398 11.178185 46 H 5.501022 4.869562 4.466236 6.052945 9.516961 47 H 9.758062 8.562473 8.810650 10.753760 13.285688 48 H 7.826464 7.161961 6.521056 8.117810 11.943934 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807100 4.167826 9.291371 0.000000 45 H 11.654811 9.148503 2.249662 10.009556 0.000000 46 H 8.508382 8.075598 4.798840 7.532996 4.298456 47 H 13.207274 11.061229 4.700575 11.198716 2.451503 48 H 10.550654 10.212770 6.348173 9.066570 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010498773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 814 238. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003102 -0.000002127 2 9 0.000000318 -0.000002318 -0.000000742 3 9 -0.000000143 0.000001421 -0.000000206 4 8 -0.000000215 0.000001488 0.000000593 5 7 0.000000029 -0.000000993 0.000002919 6 7 0.000000074 -0.000000218 -0.000001389 7 7 -0.000000214 0.000000356 0.000003698 8 7 -0.000000079 -0.000001113 0.000005269 9 7 -0.000000297 0.000002432 -0.000000018 10 6 0.000000011 0.000000056 0.000000117 11 6 0.000000108 -0.000000367 -0.000001687 12 6 0.000000112 -0.000001372 0.000001320 13 6 -0.000000026 0.000000437 -0.000000026 14 6 -0.000000021 0.000001096 -0.000002862 15 6 0.000000182 -0.000001112 -0.000001628 16 6 0.000000077 -0.000000787 -0.000000404 17 6 -0.000000262 0.000001985 0.000000326 18 6 0.000000184 -0.000001179 -0.000001444 19 6 0.000000064 -0.000000477 -0.000000514 20 6 -0.000000305 0.000002338 0.000000290 21 6 0.000000048 -0.000001874 0.000003889 22 6 0.000000423 -0.000002858 -0.000001845 23 6 -0.000000129 0.000001105 -0.000000155 24 6 0.000000104 -0.000000441 -0.000001159 25 6 -0.000000166 0.000000210 0.000005153 26 6 0.000000232 -0.000001356 -0.000001276 27 6 -0.000000127 0.000001229 -0.000000764 28 6 0.000000110 -0.000000612 -0.000001024 29 6 -0.000000192 0.000001977 -0.000000427 30 6 -0.000000093 0.000001059 -0.000000562 31 6 -0.000000225 0.000001805 -0.000000261 32 1 0.000000243 -0.000001355 -0.000002127 33 1 0.000000122 -0.000001490 0.000001433 34 1 0.000000267 -0.000002503 0.000000876 35 1 -0.000000161 0.000002070 -0.000002436 36 1 -0.000000082 0.000001576 -0.000002912 37 1 0.000000067 0.000000721 -0.000004100 38 1 -0.000000247 0.000001553 0.000001803 39 1 -0.000000372 0.000002938 0.000000650 40 1 0.000000208 -0.000001449 -0.000000823 41 1 -0.000000447 0.000003569 0.000000532 42 1 0.000000238 -0.000003029 0.000003443 43 1 0.000000544 -0.000003816 -0.000002014 44 1 -0.000000379 0.000001191 0.000006075 45 1 0.000000371 -0.000002665 -0.000001607 46 1 -0.000000213 0.000001941 -0.000000643 47 1 0.000000199 -0.000001346 -0.000001088 48 1 -0.000000397 0.000003279 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000020 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 126 Trust test= 0.00D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00057 0.00211 0.00312 0.00345 0.00516 Eigenvalues --- 0.00557 0.00997 0.01124 0.01414 0.01504 Eigenvalues --- 0.01796 0.01874 0.01986 0.02040 0.02066 Eigenvalues --- 0.02129 0.02147 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02196 0.02205 0.02228 0.02233 Eigenvalues --- 0.02238 0.02261 0.02268 0.02288 0.02447 Eigenvalues --- 0.02505 0.02684 0.02987 0.03200 0.03888 Eigenvalues --- 0.04860 0.04934 0.05390 0.05588 0.05638 Eigenvalues --- 0.05693 0.05935 0.06101 0.06470 0.06862 Eigenvalues --- 0.07375 0.08090 0.09148 0.09328 0.12446 Eigenvalues --- 0.13727 0.14570 0.15333 0.15959 0.15986 Eigenvalues --- 0.16003 0.16004 0.16015 0.16023 0.16066 Eigenvalues --- 0.16084 0.16114 0.16517 0.16803 0.17369 Eigenvalues --- 0.18093 0.18923 0.20156 0.21120 0.22187 Eigenvalues --- 0.22655 0.22754 0.23165 0.23854 0.24143 Eigenvalues --- 0.24157 0.24327 0.24740 0.24967 0.25118 Eigenvalues --- 0.25136 0.25906 0.25950 0.26699 0.27296 Eigenvalues --- 0.28215 0.28693 0.29423 0.30991 0.31526 Eigenvalues --- 0.32469 0.33001 0.34191 0.34453 0.34518 Eigenvalues --- 0.34546 0.34676 0.34916 0.35048 0.35364 Eigenvalues --- 0.35430 0.35478 0.35492 0.35523 0.35556 Eigenvalues --- 0.35582 0.35665 0.36014 0.36197 0.36392 Eigenvalues --- 0.37698 0.41326 0.41560 0.42494 0.42922 Eigenvalues --- 0.42966 0.44027 0.44674 0.45537 0.46416 Eigenvalues --- 0.46855 0.47001 0.47253 0.47605 0.48137 Eigenvalues --- 0.48275 0.49067 0.49838 0.50431 0.51918 Eigenvalues --- 0.53353 0.54076 0.55917 0.56739 0.61270 Eigenvalues --- 0.63374 0.67815 1.26932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.07895023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09959 0.90041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 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0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11817 0.00000 0.00001 0.00000 0.00001 -3.11816 D90 0.02377 0.00000 0.00001 0.00000 0.00001 0.02378 D91 0.02251 0.00000 0.00001 0.00000 0.00001 0.02252 D92 -3.11874 0.00000 0.00001 0.00000 0.00001 -3.11873 D93 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.677364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714514 2.562699 2 9 0 -3.569187 -1.142762 1.731908 3 9 0 -7.010344 -1.112179 -1.438202 4 8 0 -0.873558 0.290269 -1.258482 5 7 0 -2.130712 2.040710 0.730746 6 7 0 1.550276 -1.017724 0.229860 7 7 0 -1.823374 2.743140 -0.382146 8 7 0 -3.484781 3.761557 0.751150 9 7 0 8.660958 0.929676 -1.670677 10 6 0 -1.561302 -0.209816 -0.138801 11 6 0 -0.886715 -1.562265 0.256174 12 6 0 -1.438144 0.801592 1.025629 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513699 -0.940735 15 6 0 0.478423 -1.383336 0.866207 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519363 -0.242483 -1.770090 18 6 0 2.652168 -0.968559 1.055227 19 6 0 -5.304170 -1.134882 0.170775 20 6 0 -4.851002 -0.456607 -2.113592 21 6 0 -3.122145 2.659645 1.390300 22 6 0 2.404218 -1.316040 2.361013 23 6 0 -5.722417 -0.899782 -1.130728 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665697 3.762724 -0.326433 26 6 0 5.113811 -0.522487 1.273533 27 6 0 4.033861 -0.212298 -0.863929 28 6 0 6.325764 -0.139219 0.723645 29 6 0 5.240868 0.172599 -1.425714 30 6 0 6.396817 0.211579 -0.633212 31 6 0 7.644689 0.607346 -1.205051 32 1 0 -1.527031 -2.012005 1.020954 33 1 0 -0.380153 1.026614 1.182499 34 1 0 -1.859324 0.401280 1.947618 35 1 0 -0.152186 -2.100516 -1.710750 36 1 0 -1.796841 -2.677963 -1.370244 37 1 0 -0.403921 -3.479713 -0.623559 38 1 0 -1.072261 1.245531 -1.315176 39 1 0 -2.815623 0.095720 -2.522176 40 1 0 -5.989074 -1.482685 0.934833 41 1 0 -5.210877 -0.286117 -3.121965 42 1 0 -3.535537 2.282941 2.315544 43 1 0 3.087329 -1.361051 3.197086 44 1 0 -2.680002 4.529053 -1.089425 45 1 0 5.080902 -0.791510 2.324003 46 1 0 3.135420 -0.243988 -1.469682 47 1 0 7.219379 -0.110135 1.337844 48 1 0 5.294576 0.443813 -2.474759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075917 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336730 8.722130 3.130652 4.811920 7 N 5.930665 4.755768 6.548541 2.772488 1.351441 8 N 7.156478 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862700 15.805472 9.564819 11.111318 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081851 6.380765 2.822739 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660118 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959274 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154288 5.140505 5.872915 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641547 11.141221 5.201010 6.619005 25 C 7.072798 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717185 12.437700 6.551356 7.703747 27 C 4.977178 8.087675 11.095676 4.948839 6.754332 28 C 6.077503 9.996687 13.545184 7.479541 8.732934 29 C 6.294682 9.450811 12.318400 6.117844 7.904452 30 C 6.767070 10.331954 13.496381 7.297637 8.827506 31 C 8.191640 11.723465 14.757409 8.524314 10.067786 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270991 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944197 6.934365 2.537869 5.198579 36 H 4.784386 3.888625 5.443979 3.110522 5.176052 37 H 3.821410 4.585682 7.064962 3.851811 5.940625 38 H 5.208253 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186079 6.699460 44 H 8.005959 6.396879 7.120183 4.610760 3.131548 45 H 4.433124 8.677442 12.667092 7.032783 7.909950 46 H 4.909745 7.483965 10.182891 4.049931 6.147673 47 H 6.775522 10.845034 14.532568 8.508635 9.613476 48 H 7.118557 9.938791 12.446148 6.288782 8.243801 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717751 12.704479 0.000000 10 C 3.235822 2.974533 4.501509 10.399024 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588009 2.428959 3.609080 10.453629 1.547259 13 C 4.676164 3.424827 4.416698 11.841528 1.535095 14 C 3.026057 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702993 12.939792 2.577683 17 C 5.504728 3.703607 4.731826 12.236996 2.548759 18 C 1.377612 5.989426 7.754264 6.865815 4.444629 19 C 6.855702 5.240297 5.255675 14.236508 3.867899 20 C 6.839809 4.733161 5.278845 13.590108 3.844845 21 C 6.058150 2.198942 1.324473 12.296499 3.606686 22 C 2.315172 6.471043 7.940652 7.774611 4.816446 23 C 7.399809 5.388302 5.502414 14.509306 4.332995 24 C 2.454827 6.710395 8.605260 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752714 4.127464 26 C 3.746104 7.844114 9.620899 4.833157 6.830050 27 C 2.830774 6.578292 8.656211 4.833733 5.641956 28 C 4.880664 8.714311 10.557633 3.511189 7.934394 29 C 4.216428 7.589481 9.682784 3.511438 6.933390 30 C 5.073957 8.604846 10.590788 2.591975 7.984590 31 C 6.468516 9.740791 11.732045 1.163403 9.303490 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968736 2.734495 4.159891 9.481124 2.160950 34 H 4.073038 3.303544 3.919835 11.137666 2.194402 35 H 2.799425 5.293304 7.178513 9.319613 2.833969 36 H 4.064471 5.510481 6.986907 11.066657 2.768336 37 H 3.257084 6.387255 7.988586 10.134653 3.502392 38 H 3.793040 1.917694 4.052203 9.744829 1.934180 39 H 5.279634 3.545860 4.959919 11.538304 2.710563 40 H 7.586499 6.078247 5.814404 15.074204 4.730544 41 H 7.581765 5.306428 5.862089 14.000436 4.714285 42 H 6.411704 3.228129 2.153186 12.902549 4.016870 43 H 3.359291 7.332823 8.684258 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912630 4.961054 45 H 4.111195 8.214987 9.827269 5.633539 7.107928 46 H 2.449447 5.890272 8.050065 5.652385 4.881763 47 H 5.847228 9.636956 11.397950 3.494361 8.904537 48 H 4.844671 7.767312 9.924264 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583405 7.054602 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689003 8.337946 6.626003 4.732208 27 C 5.223898 5.877180 7.086937 5.359098 4.123814 28 C 7.366372 7.826531 9.445904 7.698087 5.979929 29 C 6.586787 7.142403 8.357140 6.633828 5.509511 30 C 7.548997 8.030348 9.460030 7.706643 6.310261 31 C 8.923410 9.354760 10.760559 9.011841 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943598 6.408217 5.626193 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835328 8.594929 6.947801 4.863973 46 H 4.570996 5.313878 6.256698 4.578289 3.716736 47 H 8.305868 8.710995 10.422560 8.681284 6.876334 48 H 7.049163 7.596726 8.616378 6.950447 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827798 4.543888 4.997723 22 C 6.662684 7.301188 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276089 9.178012 25 C 4.912315 4.342185 7.250773 5.585275 5.076637 26 C 9.127110 9.158260 2.511240 10.494066 10.524945 27 C 8.141650 7.607446 2.482774 9.440371 8.975642 28 C 10.326690 10.156569 3.780616 11.685563 11.535630 29 C 9.463129 8.776818 3.762801 10.745050 10.134837 30 C 10.483379 9.991460 4.273868 11.805611 11.364481 31 C 11.830073 11.210599 5.702421 13.137778 12.573772 32 H 2.737820 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893270 4.122076 4.798581 4.169403 5.116594 35 H 4.550983 3.846257 4.098336 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102700 4.405634 5.371482 43 H 7.581470 8.341007 2.220580 8.923394 9.593666 44 H 5.798616 4.892380 7.953320 6.368244 5.533441 45 H 9.240206 9.540837 2.745885 10.611504 10.883342 46 H 7.392129 6.661560 2.670899 8.643580 8.015159 47 H 11.250889 11.180221 4.655769 12.619486 12.558924 48 H 9.811381 8.868657 4.630109 11.037416 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823627 2.538609 9.812087 0.000000 25 C 2.091004 7.662913 5.632885 7.947036 0.000000 26 C 8.830094 3.025597 11.106154 1.403782 9.024614 27 C 8.033557 3.778126 9.784109 1.403217 7.808571 28 C 9.876287 4.409582 12.213756 2.425957 9.857697 29 C 9.168169 4.960033 11.019557 2.426841 8.752781 30 C 10.034852 5.219181 12.180249 2.803777 9.738270 31 C 11.263769 6.624105 13.452007 4.232348 10.818153 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664014 3.871289 34 H 2.646797 4.614962 5.108078 6.065510 4.137735 35 H 6.410640 4.871329 5.727623 4.901477 6.527760 36 H 6.153625 5.781523 4.316184 6.398550 6.582317 37 H 7.009714 4.634090 5.932931 5.355599 7.593208 38 H 3.677138 5.671147 5.124485 5.635215 3.138935 39 H 4.687765 7.285969 3.372922 7.434889 4.276761 40 H 5.058225 8.515228 2.162735 9.990025 6.336398 41 H 5.779348 9.439992 2.145526 9.850676 5.539499 42 H 1.081145 6.945172 5.175806 8.213262 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471455 44 H 3.136753 8.480562 6.223363 8.508587 1.081491 45 H 8.948309 2.727845 11.342777 2.165836 9.368866 46 H 7.467778 4.044524 8.888545 2.147345 7.142389 47 H 10.706145 5.068221 13.198768 3.408811 10.746329 48 H 9.523118 5.902198 11.179705 3.409988 8.887993 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708909 5.020587 6.821953 6.255237 7.063173 34 H 7.066283 6.558270 8.293728 7.864120 8.652198 35 H 6.255145 4.669632 7.192830 5.859465 7.028251 36 H 7.706669 6.350823 8.763921 7.593295 8.719444 37 H 6.541369 5.516129 7.632989 6.771002 7.737942 38 H 6.935040 5.329293 7.797762 6.404607 7.571080 39 H 8.812804 7.054083 9.703376 8.131124 9.404821 40 H 11.149473 10.262001 12.389703 11.594125 12.599190 41 H 11.223879 9.516793 12.161594 10.598427 11.881925 42 H 9.152455 8.580854 10.278436 9.771173 10.565858 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583587 8.222361 10.304553 9.046102 10.061677 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382975 3.251866 0.000000 34 H 10.015391 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266357 4.749417 0.000000 36 H 9.998152 2.496823 4.716715 4.527013 1.776029 37 H 9.045568 2.473855 4.854832 4.877628 1.774130 38 H 8.740974 4.034335 2.601022 3.460932 3.492714 39 H 10.555317 4.319346 4.530198 4.581150 3.546232 40 H 13.958039 4.494155 6.149627 4.650795 6.438174 41 H 13.028370 5.806306 6.602088 6.116052 5.556431 42 H 11.840594 4.914939 3.580307 2.546705 6.846372 43 H 6.634978 5.143113 4.667219 5.397811 5.926898 44 H 11.045017 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867855 7.052032 6.736314 46 H 4.596554 5.573831 4.583421 6.086196 3.783274 47 H 2.676188 8.956406 7.685650 9.113519 8.221649 48 H 2.676179 8.048935 6.776263 8.410559 6.060077 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420177 7.187039 4.508445 5.357775 4.701718 43 H 6.815415 5.592395 6.667605 8.347274 9.354874 44 H 7.266355 8.338939 3.662965 4.661074 7.154619 45 H 8.031781 6.782170 7.433341 9.307402 11.178188 46 H 5.501029 4.869576 4.466219 6.052938 9.516956 47 H 9.758059 8.562468 8.810655 10.753762 13.285690 48 H 7.826470 7.161973 6.521042 8.117804 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807100 4.167826 9.291373 0.000000 45 H 11.654814 9.148515 2.249663 10.009571 0.000000 46 H 8.508378 8.075579 4.798840 7.532971 4.298456 47 H 13.207276 11.061235 4.700575 11.198725 2.451503 48 H 10.550650 10.212751 6.348172 9.066544 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011524871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2842 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2882 1265. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000491 -0.000003114 -0.000002158 2 9 0.000000339 -0.000002335 -0.000000680 3 9 -0.000000072 0.000001428 -0.000000187 4 8 -0.000000225 0.000001467 0.000000597 5 7 0.000000137 -0.000000993 0.000002748 6 7 0.000000045 -0.000000226 -0.000001447 7 7 -0.000000265 0.000000444 0.000003758 8 7 -0.000000135 -0.000001025 0.000005247 9 7 -0.000000296 0.000002430 -0.000000018 10 6 0.000000074 0.000000083 0.000000105 11 6 0.000000127 -0.000000374 -0.000001677 12 6 0.000000118 -0.000001381 0.000001337 13 6 0.000000056 0.000000456 -0.000000024 14 6 -0.000000015 0.000001086 -0.000002854 15 6 0.000000132 -0.000001100 -0.000001591 16 6 -0.000000015 -0.000000809 -0.000000396 17 6 -0.000000337 0.000001994 0.000000230 18 6 0.000000214 -0.000001209 -0.000001376 19 6 0.000000031 -0.000000478 -0.000000556 20 6 -0.000000323 0.000002323 0.000000345 21 6 -0.000000014 -0.000001881 0.000003971 22 6 0.000000382 -0.000002836 -0.000001823 23 6 -0.000000141 0.000001110 -0.000000191 24 6 0.000000103 -0.000000443 -0.000001151 25 6 -0.000000071 0.000000076 0.000005129 26 6 0.000000292 -0.000001336 -0.000001260 27 6 -0.000000125 0.000001237 -0.000000817 28 6 0.000000114 -0.000000585 -0.000001091 29 6 -0.000000114 0.000001973 -0.000000410 30 6 -0.000000074 0.000001048 -0.000000540 31 6 -0.000000293 0.000001787 -0.000000234 32 1 0.000000237 -0.000001350 -0.000002132 33 1 0.000000111 -0.000001495 0.000001433 34 1 0.000000256 -0.000002514 0.000000897 35 1 -0.000000155 0.000002075 -0.000002447 36 1 -0.000000087 0.000001576 -0.000002913 37 1 0.000000064 0.000000729 -0.000004102 38 1 -0.000000258 0.000001558 0.000001812 39 1 -0.000000364 0.000002946 0.000000662 40 1 0.000000220 -0.000001451 -0.000000823 41 1 -0.000000436 0.000003572 0.000000548 42 1 0.000000218 -0.000003047 0.000003475 43 1 0.000000535 -0.000003811 -0.000002022 44 1 -0.000000386 0.000001199 0.000006087 45 1 0.000000362 -0.000002633 -0.000001597 46 1 -0.000000227 0.000001911 -0.000000654 47 1 0.000000172 -0.000001324 -0.000001085 48 1 -0.000000402 0.000003246 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000031 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 28 127 DE= -1.50D-11 DEPred=-3.68D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.28071315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47378 0.52622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 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-3.14133 D115 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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 0.000004 0.000004 NO Predicted change in Energy=-1.580043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714520 2.562697 2 9 0 -3.569187 -1.142761 1.731909 3 9 0 -7.010345 -1.112175 -1.438199 4 8 0 -0.873558 0.290267 -1.258484 5 7 0 -2.130710 2.040709 0.730746 6 7 0 1.550275 -1.017725 0.229859 7 7 0 -1.823373 2.743138 -0.382148 8 7 0 -3.484776 3.761558 0.751152 9 7 0 8.660957 0.929682 -1.670674 10 6 0 -1.561302 -0.209817 -0.138802 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438142 0.801590 1.025628 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513700 -0.940737 15 6 0 0.478422 -1.383340 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242483 -1.770090 18 6 0 2.652167 -0.968561 1.055226 19 6 0 -5.304171 -1.134879 0.170777 20 6 0 -4.851003 -0.456606 -2.113591 21 6 0 -3.122140 2.659646 1.390302 22 6 0 2.404217 -1.316046 2.361011 23 6 0 -5.722418 -0.899780 -1.130726 24 6 0 3.948875 -0.565543 0.491436 25 6 0 -2.665694 3.762723 -0.326433 26 6 0 5.113808 -0.522480 1.273535 27 6 0 4.033861 -0.212303 -0.863930 28 6 0 6.325761 -0.139210 0.723647 29 6 0 5.240868 0.172595 -1.425714 30 6 0 6.396815 0.211582 -0.633210 31 6 0 7.644688 0.607351 -1.205048 32 1 0 -1.527032 -2.012007 1.020952 33 1 0 -0.380151 1.026612 1.182497 34 1 0 -1.859322 0.401279 1.947617 35 1 0 -0.152187 -2.100518 -1.710751 36 1 0 -1.796842 -2.677964 -1.370246 37 1 0 -0.403923 -3.479715 -0.623561 38 1 0 -1.072260 1.245529 -1.315178 39 1 0 -2.815624 0.095718 -2.522177 40 1 0 -5.989075 -1.482681 0.934835 41 1 0 -5.210878 -0.286116 -3.121964 42 1 0 -3.535530 2.282943 2.315547 43 1 0 3.087329 -1.361058 3.197084 44 1 0 -2.679999 4.529052 -1.089426 45 1 0 5.080898 -0.791499 2.324006 46 1 0 3.135422 -0.243998 -1.469684 47 1 0 7.219375 -0.110121 1.337849 48 1 0 5.294577 0.443806 -2.474760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075919 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130651 4.811918 7 N 5.930667 4.755766 6.548540 2.772488 1.351441 8 N 7.156479 5.002135 6.401263 4.786121 2.189802 9 N 9.352683 12.862698 15.805471 9.564817 11.111312 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400982 5.660116 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959275 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140506 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641545 11.141221 5.201009 6.619001 25 C 7.072801 5.396002 6.623945 4.017265 2.090255 26 C 4.702403 8.717182 12.437698 6.551354 7.703739 27 C 4.977178 8.087675 11.095677 4.948840 6.754332 28 C 6.077503 9.996685 13.545183 7.479539 8.732926 29 C 6.294682 9.450810 12.318401 6.117844 7.904450 30 C 6.767070 10.331952 13.496381 7.297636 8.827501 31 C 8.191640 11.723464 14.757409 8.524313 10.067781 32 H 2.767165 2.330547 6.076500 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944199 6.934367 2.537869 5.198579 36 H 4.784385 3.888627 5.443980 3.110521 5.176052 37 H 3.821409 4.585683 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866810 3.475228 6.139363 4.881654 2.131617 43 H 2.446111 6.819354 11.113542 6.186080 6.699461 44 H 8.005961 6.396878 7.120182 4.610760 3.131548 45 H 4.433125 8.677438 12.667091 7.032781 7.909941 46 H 4.909745 7.483966 10.182893 4.049934 6.147676 47 H 6.775522 10.845031 14.532567 8.508632 9.613466 48 H 7.118557 9.938791 12.446150 6.288783 8.243801 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717746 12.704471 0.000000 10 C 3.235821 2.974532 4.501509 10.399022 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588007 2.428959 3.609080 10.453624 1.547259 13 C 4.676163 3.424826 4.416699 11.841526 1.535095 14 C 3.026058 5.383569 7.029998 10.099502 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525229 4.317760 4.702993 12.939791 2.577683 17 C 5.504728 3.703607 4.731828 12.236995 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444628 19 C 6.855701 5.240296 5.255676 14.236507 3.867899 20 C 6.839808 4.733160 5.278847 13.590108 3.844845 21 C 6.058147 2.198942 1.324473 12.296492 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388300 5.502415 14.509305 4.332995 24 C 2.454827 6.710392 8.605256 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752707 4.127464 26 C 3.746104 7.844108 9.620890 4.833157 6.830048 27 C 2.830774 6.578293 8.656210 4.833733 5.641956 28 C 4.880664 8.714304 10.557622 3.511189 7.934392 29 C 4.216428 7.589480 9.682782 3.511437 6.933390 30 C 5.073957 8.604842 10.590781 2.591975 7.984588 31 C 6.468516 9.740786 11.732037 1.163403 9.303488 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968733 2.734495 4.159890 9.481118 2.160950 34 H 4.073035 3.303544 3.919835 11.137662 2.194402 35 H 2.799426 5.293303 7.178513 9.319615 2.833969 36 H 4.064471 5.510480 6.986908 11.066658 2.768336 37 H 3.257086 6.387254 7.988587 10.134657 3.502392 38 H 3.793040 1.917693 4.052203 9.744827 1.934180 39 H 5.279633 3.545859 4.959922 11.538303 2.710563 40 H 7.586499 6.078245 5.814404 15.074203 4.730544 41 H 7.581765 5.306427 5.862092 14.000436 4.714285 42 H 6.411701 3.228129 2.153186 12.902541 4.016871 43 H 3.359291 7.332825 8.684258 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912623 4.961053 45 H 4.111195 8.214979 9.827256 5.633538 7.107925 46 H 2.449447 5.890277 8.050069 5.652385 4.881765 47 H 5.847228 9.636948 11.397937 3.494361 8.904534 48 H 4.844671 7.767314 9.924264 3.495017 7.272345 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688997 8.337944 6.626005 4.732209 27 C 5.223898 5.877179 7.086937 5.359098 4.123814 28 C 7.366372 7.826525 9.445902 7.698090 5.979929 29 C 6.586787 7.142401 8.357140 6.633828 5.509511 30 C 7.548997 8.030343 9.460029 7.706645 6.310261 31 C 8.923410 9.354755 10.760558 9.011843 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103223 2.873558 3.943600 6.408218 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835320 8.594927 6.947805 4.863973 46 H 4.570996 5.313880 6.256700 4.578287 3.716736 47 H 8.305868 8.710988 10.422557 8.681287 6.876334 48 H 7.049163 7.596725 8.616378 6.950447 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782010 4.309085 6.827795 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809831 1.470284 9.276089 9.178012 25 C 4.912315 4.342185 7.250771 5.585274 5.076637 26 C 9.127108 9.158259 2.511240 10.494065 10.524944 27 C 8.141650 7.607447 2.482774 9.440371 8.975643 28 C 10.326688 10.156568 3.780616 11.685561 11.535629 29 C 9.463129 8.776818 3.762801 10.745051 10.134838 30 C 10.483378 9.991460 4.273868 11.805610 11.364481 31 C 11.830071 11.210599 5.702421 13.137777 12.573772 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636827 4.296965 5.490141 5.579955 38 H 4.022974 2.899903 4.938863 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715225 4.803172 7.102696 4.405637 5.371485 43 H 7.581470 8.341008 2.220580 8.923394 9.593666 44 H 5.798614 4.892380 7.953319 6.368242 5.533440 45 H 9.240203 9.540835 2.745885 10.611501 10.883340 46 H 7.392131 6.661562 2.670899 8.643581 8.015161 47 H 11.250887 11.180219 4.655769 12.619484 12.558922 48 H 9.811381 8.868658 4.630109 11.037416 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823622 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632884 7.947032 0.000000 26 C 8.830085 3.025597 11.106153 1.403782 9.024606 27 C 8.033555 3.778126 9.784109 1.403217 7.808571 28 C 9.876278 4.409582 12.213754 2.425957 9.857688 29 C 9.168166 4.960033 11.019557 2.426841 8.752780 30 C 10.034846 5.219181 12.180249 2.803777 9.738264 31 C 11.263762 6.624105 13.452007 4.232348 10.818147 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664010 3.871290 34 H 2.646796 4.614961 5.108078 6.065506 4.137734 35 H 6.410641 4.871329 5.727625 4.901478 6.527760 36 H 6.153626 5.781523 4.316185 6.398551 6.582317 37 H 7.009714 4.634090 5.932931 5.355601 7.593207 38 H 3.677139 5.671149 5.124484 5.635214 3.138935 39 H 4.687768 7.285969 3.372922 7.434889 4.276762 40 H 5.058225 8.515227 2.162735 9.990025 6.336397 41 H 5.779350 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945170 5.175809 8.213256 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471457 44 H 3.136753 8.480563 6.223362 8.508584 1.081491 45 H 8.948298 2.727845 11.342775 2.165836 9.368855 46 H 7.467780 4.044524 8.888547 2.147345 7.142393 47 H 10.706133 5.068221 13.198766 3.408811 10.746318 48 H 9.523118 5.902198 11.179706 3.409988 8.887994 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708902 5.020585 6.821945 6.255235 7.063168 34 H 7.066276 6.558269 8.293722 7.864118 8.652194 35 H 6.255148 4.669632 7.192832 5.859465 7.028252 36 H 7.706672 6.350822 8.763923 7.593295 8.719445 37 H 6.541374 5.516130 7.632994 6.771003 7.737946 38 H 6.935037 5.329294 7.797758 6.404607 7.571078 39 H 8.812803 7.054084 9.703375 8.131125 9.404821 40 H 11.149472 10.262001 12.389701 11.594125 12.599189 41 H 11.223878 9.516795 12.161594 10.598428 11.881925 42 H 9.152445 8.580852 10.278426 9.771170 10.565850 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583580 8.222361 10.304544 9.046101 10.061672 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382970 3.251867 0.000000 34 H 10.015386 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854832 4.877628 1.774130 38 H 8.740971 4.034335 2.601023 3.460932 3.492713 39 H 10.555317 4.319345 4.530199 4.581150 3.546233 40 H 13.958038 4.494155 6.149627 4.650795 6.438176 41 H 13.028370 5.806305 6.602088 6.116052 5.556432 42 H 11.840586 4.914940 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667220 5.397810 5.926897 44 H 11.045011 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867846 7.052024 6.736317 46 H 4.596554 5.573831 4.583423 6.086197 3.783272 47 H 2.676188 8.956407 7.685642 9.113511 8.221652 48 H 2.676179 8.048935 6.776262 8.410559 6.060077 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357778 4.701720 43 H 6.815415 5.592394 6.667607 8.347274 9.354874 44 H 7.266354 8.338939 3.662965 4.661075 7.154617 45 H 8.031785 6.782177 7.433337 9.307400 11.178185 46 H 5.501028 4.869574 4.466223 6.052940 9.516958 47 H 9.758062 8.562474 8.810650 10.753760 13.285687 48 H 7.826469 7.161973 6.521044 8.117806 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807100 4.167826 9.291375 0.000000 45 H 11.654813 9.148503 2.249663 10.009561 0.000000 46 H 8.508380 8.075581 4.798840 7.532976 4.298456 47 H 13.207275 11.061222 4.700575 11.198715 2.451503 48 H 10.550652 10.212750 6.348173 9.066546 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012166846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3026 2459. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3109 383. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000437 -0.000003160 -0.000002071 2 9 0.000000299 -0.000002317 -0.000000788 3 9 -0.000000190 0.000001412 -0.000000225 4 8 -0.000000197 0.000001485 0.000000613 5 7 -0.000000001 -0.000001051 0.000002981 6 7 0.000000122 -0.000000239 -0.000001336 7 7 -0.000000173 0.000000341 0.000003798 8 7 -0.000000048 -0.000001131 0.000005245 9 7 -0.000000301 0.000002430 -0.000000016 10 6 -0.000000036 0.000000077 0.000000073 11 6 0.000000103 -0.000000387 -0.000001679 12 6 0.000000112 -0.000001344 0.000001297 13 6 -0.000000088 0.000000404 0.000000021 14 6 -0.000000029 0.000001092 -0.000002852 15 6 0.000000220 -0.000001044 -0.000001665 16 6 0.000000147 -0.000000765 -0.000000440 17 6 -0.000000226 0.000001986 0.000000374 18 6 0.000000191 -0.000001198 -0.000001519 19 6 0.000000102 -0.000000483 -0.000000469 20 6 -0.000000277 0.000002356 0.000000251 21 6 0.000000105 -0.000001866 0.000003797 22 6 0.000000418 -0.000002792 -0.000001883 23 6 -0.000000134 0.000001091 -0.000000135 24 6 0.000000088 -0.000000449 -0.000001166 25 6 -0.000000280 0.000000310 0.000005136 26 6 0.000000163 -0.000001362 -0.000001289 27 6 -0.000000139 0.000001212 -0.000000689 28 6 0.000000107 -0.000000646 -0.000000915 29 6 -0.000000299 0.000001969 -0.000000486 30 6 -0.000000136 0.000001040 -0.000000559 31 6 -0.000000091 0.000001849 -0.000000322 32 1 0.000000242 -0.000001351 -0.000002134 33 1 0.000000133 -0.000001496 0.000001438 34 1 0.000000269 -0.000002504 0.000000880 35 1 -0.000000155 0.000002071 -0.000002444 36 1 -0.000000075 0.000001576 -0.000002909 37 1 0.000000071 0.000000721 -0.000004103 38 1 -0.000000254 0.000001532 0.000001806 39 1 -0.000000383 0.000002947 0.000000651 40 1 0.000000202 -0.000001456 -0.000000820 41 1 -0.000000454 0.000003571 0.000000528 42 1 0.000000242 -0.000003034 0.000003429 43 1 0.000000534 -0.000003810 -0.000002009 44 1 -0.000000371 0.000001188 0.000006083 45 1 0.000000381 -0.000002645 -0.000001617 46 1 -0.000000192 0.000001934 -0.000000645 47 1 0.000000220 -0.000001333 -0.000001083 48 1 -0.000000379 0.000003269 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000016 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 3.05D-11 DEPred=-1.58D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.10570542D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82989 0.17011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.623450D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562700 2 9 0 -3.569188 -1.142765 1.731907 3 9 0 -7.010343 -1.112180 -1.438205 4 8 0 -0.873558 0.290271 -1.258480 5 7 0 -2.130714 2.040710 0.730749 6 7 0 1.550276 -1.017723 0.229860 7 7 0 -1.823375 2.743141 -0.382143 8 7 0 -3.484784 3.761556 0.751153 9 7 0 8.660960 0.929671 -1.670679 10 6 0 -1.561303 -0.209815 -0.138800 11 6 0 -0.886714 -1.562264 0.256174 12 6 0 -1.438146 0.801591 1.025631 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805310 -2.513697 -0.940736 15 6 0 0.478423 -1.383336 0.866207 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519362 -0.242481 -1.770090 18 6 0 2.652168 -0.968558 1.055227 19 6 0 -5.304170 -1.134883 0.170773 20 6 0 -4.851001 -0.456605 -2.113593 21 6 0 -3.122147 2.659644 1.390303 22 6 0 2.404218 -1.316038 2.361013 23 6 0 -5.722416 -0.899782 -1.130730 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665699 3.762724 -0.326429 26 6 0 5.113810 -0.522480 1.273534 27 6 0 4.033863 -0.212305 -0.863931 28 6 0 6.325763 -0.139214 0.723645 29 6 0 5.240870 0.172590 -1.425717 30 6 0 6.396818 0.211576 -0.633213 31 6 0 7.644691 0.607342 -1.205052 32 1 0 -1.527030 -2.012005 1.020953 33 1 0 -0.380155 1.026614 1.182502 34 1 0 -1.859326 0.401279 1.947619 35 1 0 -0.152186 -2.100514 -1.710750 36 1 0 -1.796840 -2.677962 -1.370245 37 1 0 -0.403920 -3.479711 -0.623560 38 1 0 -1.072261 1.245533 -1.315173 39 1 0 -2.815622 0.095723 -2.522176 40 1 0 -5.989074 -1.482688 0.934830 41 1 0 -5.210876 -0.286115 -3.121966 42 1 0 -3.535540 2.282939 2.315546 43 1 0 3.087329 -1.361049 3.197086 44 1 0 -2.680003 4.529055 -1.089421 45 1 0 5.080900 -0.791497 2.324005 46 1 0 3.135423 -0.244000 -1.469685 47 1 0 7.219378 -0.110125 1.337846 48 1 0 5.294579 0.443799 -2.474763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075915 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722130 3.130651 4.811922 7 N 5.930663 4.755768 6.548542 2.772488 1.351441 8 N 7.156476 5.002136 6.401262 4.786120 2.189802 9 N 9.352683 12.862702 15.805471 9.564819 11.111323 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672591 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980077 4.400981 5.660119 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661204 21 C 5.959272 3.843807 6.111070 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140504 5.872915 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141221 5.201009 6.619007 25 C 7.072797 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717185 12.437699 6.551354 7.703745 27 C 4.977178 8.087677 11.095677 4.948842 6.754339 28 C 6.077503 9.996688 13.545183 7.479539 8.732934 29 C 6.294682 9.450813 12.318401 6.117846 7.904459 30 C 6.767070 10.331955 13.496381 7.297638 8.827509 31 C 8.191640 11.723467 14.757409 8.524315 10.067791 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270989 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313921 6.347230 3.356059 2.059650 35 H 4.384977 4.944196 6.934364 2.537870 5.198580 36 H 4.784386 3.888624 5.443978 3.110523 5.176052 37 H 3.821411 4.585681 7.064961 3.851812 5.940625 38 H 5.208251 4.606877 6.390209 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453890 42 H 5.866808 3.475228 6.139359 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186078 6.699460 44 H 8.005957 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677441 12.667091 7.032780 7.909946 46 H 4.909745 7.483968 10.182892 4.049936 6.147683 47 H 6.775522 10.845035 14.532567 8.508633 9.613474 48 H 7.118557 9.938794 12.446149 6.288786 8.243810 6 7 8 9 10 6 N 0.000000 7 N 5.089221 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613555 10.717755 12.704485 0.000000 10 C 3.235823 2.974533 4.501509 10.399025 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588011 2.428959 3.609080 10.453632 1.547259 13 C 4.676164 3.424827 4.416698 11.841528 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702993 12.939793 2.577683 17 C 5.504728 3.703608 4.731825 12.236996 2.548759 18 C 1.377612 5.989426 7.754265 6.865815 4.444629 19 C 6.855702 5.240298 5.255675 14.236509 3.867899 20 C 6.839808 4.733161 5.278845 13.590108 3.844845 21 C 6.058151 2.198942 1.324473 12.296505 3.606686 22 C 2.315172 6.471042 7.940652 7.774611 4.816445 23 C 7.399809 5.388302 5.502414 14.509306 4.332995 24 C 2.454827 6.710396 8.605263 5.395751 5.557501 25 C 6.398170 1.323693 1.353545 11.752719 4.127464 26 C 3.746104 7.844112 9.620897 4.833157 6.830050 27 C 2.830774 6.578299 8.656219 4.833733 5.641959 28 C 4.880664 8.714310 10.557632 3.511189 7.934394 29 C 4.216428 7.589488 9.682792 3.511438 6.933393 30 C 5.073957 8.604849 10.590792 2.591975 7.984591 31 C 6.468516 9.740795 11.732050 1.163403 9.303491 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968738 2.734495 4.159891 9.481128 2.160950 34 H 4.073039 3.303544 3.919835 11.137670 2.194401 35 H 2.799425 5.293304 7.178513 9.319612 2.833969 36 H 4.064470 5.510482 6.986907 11.066655 2.768336 37 H 3.257083 6.387255 7.988586 10.134651 3.502392 38 H 3.793040 1.917694 4.052202 9.744831 1.934180 39 H 5.279633 3.545859 4.959918 11.538304 2.710563 40 H 7.586500 6.078248 5.814404 15.074205 4.730544 41 H 7.581765 5.306428 5.862088 14.000435 4.714285 42 H 6.411706 3.228129 2.153186 12.902555 4.016870 43 H 3.359291 7.332821 8.684258 7.746476 5.836373 44 H 7.099472 2.103222 2.150451 11.912635 4.961054 45 H 4.111195 8.214981 9.827263 5.633539 7.107926 46 H 2.449447 5.890283 8.050077 5.652385 4.881767 47 H 5.847228 9.636953 11.397947 3.494361 8.904536 48 H 4.844671 7.767323 9.924276 3.495017 7.272348 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585996 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942847 5.583407 7.054603 5.333733 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689002 8.337946 6.626003 4.732209 27 C 5.223898 5.877185 7.086938 5.359095 4.123814 28 C 7.366372 7.826531 9.445903 7.698087 5.979929 29 C 6.586787 7.142408 8.357142 6.633825 5.509511 30 C 7.548997 8.030351 9.460031 7.706642 6.310261 31 C 8.923410 9.354763 10.760560 9.011840 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943597 6.408216 5.626193 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835324 8.594928 6.947803 4.863973 46 H 4.570995 5.313887 6.256701 4.578285 3.716736 47 H 8.305868 8.710994 10.422559 8.681285 6.876334 48 H 7.049162 7.596733 8.616380 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782009 4.309082 6.827799 4.543887 4.997722 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276090 9.178011 25 C 4.912316 4.342185 7.250773 5.585275 5.076637 26 C 9.127110 9.158259 2.511240 10.494066 10.524944 27 C 8.141651 7.607447 2.482774 9.440372 8.975642 28 C 10.326690 10.156568 3.780616 11.685563 11.535629 29 C 9.463130 8.776818 3.762801 10.745051 10.134837 30 C 10.483380 9.991460 4.273868 11.805611 11.364481 31 C 11.830074 11.210600 5.702421 13.137779 12.573772 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749144 34 H 2.893270 4.122075 4.798583 4.169403 5.116593 35 H 4.550982 3.846256 4.098335 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803168 7.102701 4.405634 5.371481 43 H 7.581471 8.341007 2.220580 8.923395 9.593666 44 H 5.798616 4.892380 7.953321 6.368244 5.533441 45 H 9.240205 9.540835 2.745885 10.611503 10.883340 46 H 7.392132 6.661562 2.670899 8.643582 8.015160 47 H 11.250889 11.180220 4.655769 12.619486 12.558922 48 H 9.811383 8.868658 4.630109 11.037417 10.191858 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823629 2.538609 9.812087 0.000000 25 C 2.091004 7.662912 5.632885 7.947038 0.000000 26 C 8.830093 3.025597 11.106154 1.403782 9.024612 27 C 8.033564 3.778126 9.784109 1.403217 7.808578 28 C 9.876288 4.409582 12.213755 2.425957 9.857696 29 C 9.168176 4.960033 11.019557 2.426841 8.752789 30 C 10.034857 5.219181 12.180249 2.803777 9.738274 31 C 11.263774 6.624105 13.452007 4.232348 10.818158 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664016 3.871289 34 H 2.646797 4.614963 5.108078 6.065512 4.137734 35 H 6.410640 4.871330 5.727622 4.901476 6.527761 36 H 6.153625 5.781523 4.316183 6.398549 6.582318 37 H 7.009714 4.634090 5.932930 5.355598 7.593208 38 H 3.677138 5.671146 5.124485 5.635215 3.138935 39 H 4.687765 7.285968 3.372922 7.434888 4.276761 40 H 5.058225 8.515229 2.162735 9.990026 6.336399 41 H 5.779347 9.439992 2.145526 9.850676 5.539499 42 H 1.081145 6.945173 5.175805 8.213265 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471454 44 H 3.136752 8.480561 6.223364 8.508588 1.081491 45 H 8.948305 2.727845 11.342776 2.165836 9.368859 46 H 7.467788 4.044524 8.888547 2.147345 7.142400 47 H 10.706144 5.068221 13.198767 3.408811 10.746325 48 H 9.523129 5.902198 11.179706 3.409988 8.888005 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708908 5.020594 6.821953 6.255244 7.063176 34 H 7.066283 6.558276 8.293729 7.864126 8.652202 35 H 6.255146 4.669629 7.192830 5.859462 7.028249 36 H 7.706670 6.350820 8.763921 7.593292 8.719443 37 H 6.541370 5.516125 7.632989 6.770998 7.737941 38 H 6.935038 5.329297 7.797760 6.404611 7.571081 39 H 8.812802 7.054084 9.703375 8.131125 9.404820 40 H 11.149474 10.262002 12.389703 11.594127 12.599191 41 H 11.223877 9.516794 12.161593 10.598427 11.881924 42 H 9.152454 8.580861 10.278437 9.771181 10.565862 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583584 8.222368 10.304551 9.046110 10.061681 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382979 3.251866 0.000000 34 H 10.015395 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266358 4.749417 0.000000 36 H 9.998151 2.496823 4.716715 4.527013 1.776029 37 H 9.045566 2.473856 4.854832 4.877628 1.774130 38 H 8.740975 4.034335 2.601022 3.460932 3.492714 39 H 10.555317 4.319346 4.530198 4.581149 3.546232 40 H 13.958039 4.494155 6.149628 4.650795 6.438173 41 H 13.028369 5.806307 6.602088 6.116051 5.556431 42 H 11.840599 4.914939 3.580307 2.546705 6.846371 43 H 6.634978 5.143113 4.667218 5.397811 5.926898 44 H 11.045021 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867851 7.052029 6.736316 46 H 4.596554 5.573831 4.583431 6.086203 3.783269 47 H 2.676188 8.956406 7.685649 9.113519 8.221650 48 H 2.676179 8.048935 6.776272 8.410566 6.060073 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357774 4.701717 43 H 6.815415 5.592395 6.667604 8.347273 9.354876 44 H 7.266356 8.338939 3.662965 4.661074 7.154620 45 H 8.031783 6.782174 7.433337 9.307400 11.178188 46 H 5.501026 4.869569 4.466227 6.052940 9.516958 47 H 9.758060 8.562469 8.810652 10.753760 13.285690 48 H 7.826467 7.161967 6.521048 8.117805 11.943932 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807100 4.167826 9.291371 0.000000 45 H 11.654812 9.148511 2.249663 10.009564 0.000000 46 H 8.508378 8.075589 4.798840 7.532983 4.298456 47 H 13.207274 11.061234 4.700575 11.198721 2.451503 48 H 10.550650 10.212761 6.348173 9.066557 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010914803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3496 1367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000440 -0.000003161 -0.000002085 2 9 0.000000322 -0.000002322 -0.000000717 3 9 -0.000000135 0.000001425 -0.000000203 4 8 -0.000000207 0.000001466 0.000000592 5 7 0.000000028 -0.000001010 0.000002914 6 7 0.000000138 -0.000000219 -0.000001320 7 7 -0.000000203 0.000000368 0.000003701 8 7 -0.000000045 -0.000001108 0.000005275 9 7 -0.000000382 0.000002415 0.000000024 10 6 0.000000010 0.000000063 0.000000103 11 6 0.000000080 -0.000000365 -0.000001689 12 6 0.000000115 -0.000001372 0.000001318 13 6 -0.000000019 0.000000432 -0.000000020 14 6 -0.000000020 0.000001093 -0.000002860 15 6 0.000000213 -0.000001066 -0.000001670 16 6 0.000000063 -0.000000783 -0.000000426 17 6 -0.000000266 0.000001980 0.000000318 18 6 0.000000164 -0.000001187 -0.000001518 19 6 0.000000062 -0.000000473 -0.000000510 20 6 -0.000000306 0.000002336 0.000000292 21 6 0.000000041 -0.000001845 0.000003886 22 6 0.000000446 -0.000002814 -0.000001886 23 6 -0.000000130 0.000001105 -0.000000159 24 6 0.000000113 -0.000000451 -0.000001135 25 6 -0.000000204 0.000000204 0.000005142 26 6 0.000000122 -0.000001365 -0.000001321 27 6 -0.000000168 0.000001192 -0.000000665 28 6 0.000000072 -0.000000680 -0.000000759 29 6 -0.000000423 0.000001963 -0.000000565 30 6 -0.000000240 0.000001010 -0.000000488 31 6 0.000000227 0.000001944 -0.000000471 32 1 0.000000240 -0.000001356 -0.000002123 33 1 0.000000126 -0.000001494 0.000001432 34 1 0.000000264 -0.000002506 0.000000890 35 1 -0.000000155 0.000002072 -0.000002441 36 1 -0.000000082 0.000001577 -0.000002911 37 1 0.000000067 0.000000723 -0.000004100 38 1 -0.000000254 0.000001558 0.000001802 39 1 -0.000000372 0.000002938 0.000000648 40 1 0.000000210 -0.000001447 -0.000000821 41 1 -0.000000446 0.000003568 0.000000535 42 1 0.000000237 -0.000003034 0.000003455 43 1 0.000000530 -0.000003816 -0.000002015 44 1 -0.000000377 0.000001186 0.000006077 45 1 0.000000394 -0.000002640 -0.000001623 46 1 -0.000000180 0.000001931 -0.000000648 47 1 0.000000247 -0.000001319 -0.000001093 48 1 -0.000000353 0.000003283 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000038 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 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.55731902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930378D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 -0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 -0.00000 -0.00000 -0.72532 D7 1.39714 -0.00000 0.00000 -0.00000 -0.00000 1.39714 D8 3.11390 0.00000 0.00000 0.00000 0.00000 3.11391 D9 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 0.00001 0.00001 -0.98134 D11 1.10579 0.00000 0.00000 0.00001 0.00001 1.10579 D12 -3.11957 0.00000 0.00000 0.00001 0.00001 -3.11957 D13 2.12754 0.00000 0.00000 0.00001 0.00001 2.12755 D14 -2.06851 0.00000 0.00000 0.00001 0.00001 -2.06850 D15 -0.01069 0.00000 0.00000 0.00001 0.00001 -0.01068 D16 -0.00375 -0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11536 -0.00000 0.00000 -0.00000 -0.00000 -3.11537 D19 0.03307 0.00000 0.00000 -0.00000 -0.00000 0.03307 D20 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D21 -3.12054 -0.00000 0.00000 -0.00000 -0.00000 -3.12054 D22 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D23 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13697 D24 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D25 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00000 0.00001 0.00001 -0.92418 D31 1.24686 0.00000 0.00000 0.00001 0.00001 1.24686 D32 -2.98856 0.00000 0.00000 0.00001 0.00001 -2.98856 D33 -2.99430 0.00000 0.00000 0.00001 0.00001 -2.99430 D34 -0.82325 0.00000 0.00000 0.00001 0.00001 -0.82325 D35 1.22451 0.00000 0.00000 0.00001 0.00001 1.22452 D36 1.17201 0.00000 0.00000 0.00001 0.00001 1.17202 D37 -2.94013 0.00000 0.00000 0.00001 0.00001 -2.94012 D38 -0.89236 0.00000 0.00000 0.00001 0.00001 -0.89236 D39 1.15754 -0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 0.00000 0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 0.00000 0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09927 D49 0.04731 0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 0.00000 0.00000 -2.01289 D52 -0.98915 0.00000 0.00000 0.00000 0.00000 -0.98914 D53 2.15745 0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06327 D57 -1.07246 0.00000 0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92770 0.00000 0.00000 0.00002 0.00002 1.92772 D64 -1.24523 0.00000 0.00000 0.00002 0.00002 -1.24521 D65 -2.17224 0.00000 0.00000 0.00002 0.00002 -2.17222 D66 0.93802 0.00000 0.00000 0.00002 0.00002 0.93804 D67 -0.11002 0.00000 0.00000 0.00002 0.00002 -0.11000 D68 3.00024 0.00000 0.00000 0.00002 0.00002 3.00026 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D87 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11817 -0.00000 0.00000 0.00002 0.00002 -3.11815 D90 0.02377 -0.00000 0.00000 0.00002 0.00002 0.02379 D91 0.02251 0.00000 0.00000 0.00002 0.00002 0.02253 D92 -3.11873 0.00000 0.00000 0.00002 0.00002 -3.11871 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D107 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.847345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714547 2.562692 2 9 0 -3.569182 -1.142744 1.731918 3 9 0 -7.010355 -1.112164 -1.438174 4 8 0 -0.873560 0.290248 -1.258498 5 7 0 -2.130692 2.040709 0.730727 6 7 0 1.550271 -1.017731 0.229860 7 7 0 -1.823360 2.743127 -0.382175 8 7 0 -3.484746 3.761568 0.751132 9 7 0 8.660943 0.929733 -1.670654 10 6 0 -1.561300 -0.209826 -0.138810 11 6 0 -0.886719 -1.562277 0.256171 12 6 0 -1.438130 0.801588 1.025613 13 6 0 -3.038211 -0.457608 -0.476236 14 6 0 -0.805319 -2.513715 -0.940735 15 6 0 0.478419 -1.383352 0.866204 16 6 0 -3.968979 -0.907480 0.461866 17 6 0 -3.519370 -0.242495 -1.770088 18 6 0 2.652164 -0.968573 1.055227 19 6 0 -5.304173 -1.134865 0.170794 20 6 0 -4.851013 -0.456613 -2.113581 21 6 0 -3.122111 2.659658 1.390288 22 6 0 2.404215 -1.316069 2.361009 23 6 0 -5.722425 -0.899773 -1.130709 24 6 0 3.948870 -0.565545 0.491440 25 6 0 -2.665674 3.762719 -0.326460 26 6 0 5.113808 -0.522510 1.273534 27 6 0 4.033849 -0.212266 -0.863916 28 6 0 6.325759 -0.139227 0.723650 29 6 0 5.240853 0.172646 -1.425696 30 6 0 6.396805 0.211606 -0.633198 31 6 0 7.644676 0.607390 -1.205032 32 1 0 -1.527037 -2.012012 1.020951 33 1 0 -0.380136 1.026605 1.182476 34 1 0 -1.859307 0.401285 1.947607 35 1 0 -0.152190 -2.100539 -1.710750 36 1 0 -1.796849 -2.677975 -1.370246 37 1 0 -0.403935 -3.479730 -0.623555 38 1 0 -1.072259 1.245510 -1.315198 39 1 0 -2.815631 0.095697 -2.522181 40 1 0 -5.989075 -1.482656 0.934859 41 1 0 -5.210891 -0.286130 -3.121954 42 1 0 -3.535496 2.282966 2.315539 43 1 0 3.087327 -1.361086 3.197082 44 1 0 -2.679981 4.529042 -1.089459 45 1 0 5.080903 -0.791562 2.323996 46 1 0 3.135405 -0.243940 -1.469666 47 1 0 7.219377 -0.110160 1.337846 48 1 0 5.294557 0.443888 -2.474734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753069 4.678898 0.000000 4 O 4.611022 4.273457 6.297563 0.000000 5 N 5.075932 3.634007 6.201278 2.932834 0.000000 6 N 2.562360 5.336722 8.722131 3.130651 4.811903 7 N 5.930684 4.755762 6.548536 2.772486 1.351442 8 N 7.156492 5.002134 6.401269 4.786122 2.189802 9 N 9.352683 12.862682 15.805472 9.564808 11.111268 10 C 3.861522 2.898542 5.674042 1.405974 2.478953 11 C 2.833195 3.090218 6.369641 2.392957 3.841117 12 C 3.672606 2.969962 6.386109 2.407773 1.449835 13 C 5.017660 2.372190 4.139045 2.420111 2.919236 14 C 3.916167 4.081860 6.380773 2.822736 5.029233 15 C 1.749953 4.146134 7.839990 3.023764 4.306973 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259415 3.616210 3.612958 2.746971 3.659989 18 C 2.538000 6.260462 9.980076 4.400986 5.660105 19 C 6.536697 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111172 2.355564 4.136315 4.661207 21 C 5.959286 3.843806 6.111078 4.205491 1.342025 22 C 1.711993 6.008932 10.154284 5.140515 5.872918 23 C 7.497786 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641534 11.141221 5.201009 6.618980 25 C 7.072816 5.395999 6.623945 4.017265 2.090255 26 C 4.702403 8.717174 12.437699 6.551361 7.703733 27 C 4.977177 8.087659 11.095676 4.948826 6.754284 28 C 6.077503 9.996674 13.545184 7.479542 8.732911 29 C 6.294681 9.450793 12.318400 6.117829 7.904397 30 C 6.767070 10.331938 13.496381 7.297630 8.827464 31 C 8.191641 11.723448 14.757410 8.524305 10.067740 32 H 2.767163 2.330548 6.076495 3.305045 4.107697 33 H 3.271012 3.895892 7.443248 2.596929 2.072904 34 H 3.416343 2.313918 6.347230 3.356059 2.059650 35 H 4.384970 4.944206 6.934378 2.537867 5.198578 36 H 4.784380 3.888640 5.443989 3.110514 5.176052 37 H 3.821398 4.585689 7.064966 3.851809 5.940625 38 H 5.208270 4.606875 6.390206 0.977354 2.436890 39 H 6.469726 4.494322 4.497744 2.325164 3.851445 40 H 6.938227 2.570356 2.609896 5.841447 5.229044 41 H 8.360964 5.195101 2.599138 4.755746 5.453894 42 H 5.866817 3.475231 6.139374 4.881656 2.131617 43 H 2.446111 6.819346 11.113538 6.186090 6.699465 44 H 8.005978 6.396874 7.120179 4.610760 3.131548 45 H 4.433125 8.677434 12.667092 7.032795 7.909954 46 H 4.909744 7.483948 10.182890 4.049907 6.147612 47 H 6.775523 10.845022 14.532569 8.508640 9.613460 48 H 7.118557 9.938772 12.446148 6.288759 8.243733 6 7 8 9 10 6 N 0.000000 7 N 5.089207 0.000000 8 N 6.961667 2.254286 0.000000 9 N 7.613555 10.717704 12.704412 0.000000 10 C 3.235816 2.974531 4.501511 10.399009 0.000000 11 C 2.497227 4.452110 5.944582 10.053885 1.562112 12 C 3.587991 2.428959 3.609080 10.453590 1.547259 13 C 4.676161 3.424823 4.416703 11.841518 1.535096 14 C 3.026064 5.383566 7.030001 10.099516 2.553918 15 C 1.299030 4.887174 6.495392 8.873539 2.558842 16 C 5.525225 4.317756 4.702995 12.939781 2.577683 17 C 5.504729 3.703605 4.731835 12.236994 2.548759 18 C 1.377611 5.989420 7.754248 6.865815 4.444626 19 C 6.855699 5.240291 5.255679 14.236500 3.867899 20 C 6.839810 4.733158 5.278855 13.590109 3.844845 21 C 6.058130 2.198942 1.324473 12.296437 3.606689 22 C 2.315172 6.471053 7.940652 7.774611 4.816449 23 C 7.399809 5.388296 5.502421 14.509304 4.332995 24 C 2.454826 6.710377 8.605230 5.395752 5.557493 25 C 6.398154 1.323693 1.353545 11.752655 4.127464 26 C 3.746104 7.844109 9.620881 4.833158 6.830048 27 C 2.830774 6.578246 8.656154 4.833734 5.641939 28 C 4.880664 8.714296 10.557601 3.511189 7.934389 29 C 4.216427 7.589428 9.682717 3.511438 6.933372 30 C 5.073956 8.604809 10.590734 2.591976 7.984577 31 C 6.468516 9.740748 11.731983 1.163403 9.303476 32 H 3.329301 4.966680 6.102429 10.940454 2.143384 33 H 2.968713 2.734497 4.159889 9.481078 2.160950 34 H 4.073019 3.303544 3.919835 11.137626 2.194401 35 H 2.799431 5.293300 7.178515 9.319628 2.833970 36 H 4.064476 5.510475 6.986912 11.066671 2.768335 37 H 3.257097 6.387252 7.988589 10.134683 3.502392 38 H 3.793037 1.917692 4.052204 9.744807 1.934180 39 H 5.279636 3.545859 4.959930 11.538304 2.710562 40 H 7.586496 6.078240 5.814405 15.074195 4.730545 41 H 7.581769 5.306426 5.862101 14.000442 4.714285 42 H 6.411683 3.228129 2.153186 12.902484 4.016875 43 H 3.359291 7.332836 8.684261 7.746476 5.836378 44 H 7.099459 2.103222 2.150451 11.912571 4.961053 45 H 4.111195 8.215001 9.827270 5.633539 7.107932 46 H 2.449447 5.890209 8.049996 5.652386 4.881740 47 H 5.847228 9.636950 11.397927 3.494362 8.904534 48 H 4.844671 7.767242 9.924181 3.495017 7.272321 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070692 0.000000 15 C 1.505907 2.910762 3.876318 2.488118 0.000000 16 C 3.157753 3.105467 1.395976 3.815237 4.491024 17 C 3.574689 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457000 5.914967 4.280831 2.221021 19 C 4.438904 4.407590 2.451919 4.834916 5.829555 20 C 4.749088 4.804725 2.442775 4.687737 6.175825 21 C 4.909984 2.534010 3.634322 6.129028 5.439156 22 C 3.914231 4.585997 6.197332 4.757833 2.438782 23 C 5.074091 5.089159 2.798008 5.178690 6.532379 24 C 4.942848 5.583382 7.054598 5.333742 3.585148 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174339 6.688990 8.337945 6.626005 4.732208 27 C 5.223898 5.877140 7.086926 5.359115 4.123814 28 C 7.366372 7.826511 9.445900 7.698093 5.979929 29 C 6.586787 7.142359 8.357129 6.633846 5.509511 30 C 7.548997 8.030314 9.460023 7.706656 6.310261 31 C 8.923411 9.354723 10.760550 9.011856 7.720641 32 H 1.094147 2.815008 2.634652 2.149604 2.107371 33 H 2.795885 1.092973 3.466926 4.150020 2.577797 34 H 2.768115 1.089819 2.828873 4.236819 3.133580 35 H 2.167495 4.190902 3.542932 1.090969 2.748221 36 H 2.172176 4.239832 2.696343 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718958 38 H 3.222932 2.410461 2.733027 3.787248 3.751538 39 H 3.766805 3.870741 2.131098 3.653951 4.951718 40 H 5.147912 5.092849 3.427756 5.608232 6.468621 41 H 5.633715 5.711320 3.427793 5.397121 7.034029 42 H 5.103225 2.873558 3.943607 6.408224 5.626187 43 H 4.947976 5.465546 7.199427 5.796790 3.498554 44 H 6.490814 4.462021 5.036968 7.289506 6.982586 45 H 6.362579 6.835329 8.594932 6.947798 4.863973 46 H 4.570996 5.313828 6.256684 4.578313 3.716735 47 H 8.305868 8.710981 10.422558 8.681287 6.876334 48 H 7.049163 7.596673 8.616363 6.950471 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647958 6.826230 0.000000 19 C 1.385340 2.783679 8.007069 0.000000 20 C 2.759382 1.391800 8.160950 2.425644 0.000000 21 C 3.782013 4.309093 6.827780 4.543893 4.997734 22 C 6.662679 7.301190 1.373790 8.015555 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925284 7.809832 1.470284 9.276084 9.178014 25 C 4.912313 4.342188 7.250763 5.585272 5.076639 26 C 9.127104 9.158264 2.511239 10.494062 10.524948 27 C 8.141639 7.607442 2.482774 9.440363 8.975641 28 C 10.326683 10.156572 3.780616 11.685557 11.535633 29 C 9.463117 8.776813 3.762801 10.745042 10.134836 30 C 10.483369 9.991459 4.273868 11.805604 11.364482 31 C 11.830062 11.210598 5.702421 13.137771 12.573774 32 H 2.737819 3.858819 4.307628 3.969749 4.826321 33 H 4.140019 4.492553 3.632047 5.471891 5.749144 34 H 2.893270 4.122077 4.798564 4.169403 5.116594 35 H 4.550992 3.846264 4.098338 5.569171 4.994367 36 H 3.348050 3.009736 5.347774 4.130050 3.849014 37 H 4.528151 4.636827 4.296971 5.490147 5.579956 38 H 4.022973 2.899903 4.938866 5.077741 4.220618 39 H 3.352777 1.084096 6.620219 3.867717 2.148203 40 H 2.152983 3.867064 8.657354 1.083441 3.411882 41 H 3.843460 2.165800 8.929849 3.401653 1.084155 42 H 3.715233 4.803182 7.102677 4.405645 5.371497 43 H 7.581465 8.341011 2.220580 8.923388 9.593667 44 H 5.798611 4.892381 7.953314 6.368238 5.533440 45 H 9.240203 9.540844 2.745885 10.611500 10.883347 46 H 7.392116 6.661553 2.670898 8.643572 8.015156 47 H 11.250883 11.180225 4.655769 12.619482 12.558928 48 H 9.811367 8.868650 4.630109 11.037407 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078052 8.854811 0.000000 24 C 7.823595 2.538609 9.812085 0.000000 25 C 2.091004 7.662920 5.632884 7.947013 0.000000 26 C 8.830073 3.025597 11.106154 1.403782 9.024605 27 C 8.033502 3.778126 9.784106 1.403217 7.808519 28 C 9.876255 4.409581 12.213755 2.425957 9.857676 29 C 9.168106 4.960033 11.019554 2.426841 8.752720 30 C 10.034801 5.219181 12.180248 2.803777 9.738225 31 C 11.263711 6.624106 13.452005 4.232349 10.818100 32 H 4.950270 4.211274 4.844378 5.688427 6.038172 33 H 3.198199 3.824876 6.132031 4.663986 3.871290 34 H 2.646797 4.614956 5.108078 6.065484 4.137734 35 H 6.410643 4.871326 5.727635 4.901483 6.527760 36 H 6.153632 5.781521 4.316193 6.398556 6.582315 37 H 7.009717 4.634087 5.932935 5.355614 7.593207 38 H 3.677140 5.671160 5.124483 5.635210 3.138935 39 H 4.687776 7.285974 3.372922 7.434893 4.276766 40 H 5.058228 8.515220 2.162735 9.990018 6.336393 41 H 5.779359 9.439995 2.145526 9.850681 5.539503 42 H 1.081145 6.945163 5.175820 8.213226 3.150622 43 H 7.614986 1.080595 9.826205 2.948837 8.471466 44 H 3.136752 8.480572 6.223360 8.508567 1.081491 45 H 8.948306 2.727845 11.342777 2.165836 9.368876 46 H 7.467712 4.044524 8.888541 2.147345 7.142321 47 H 10.706120 5.068221 13.198768 3.408811 10.746317 48 H 9.523042 5.902198 11.179701 3.409988 8.887912 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452766 1.428572 32 H 6.810524 6.141275 8.078497 7.520847 8.394520 33 H 5.708894 5.020536 6.821928 6.255184 7.063132 34 H 7.066265 6.558231 8.293704 7.864078 8.652163 35 H 6.255147 4.669649 7.192834 5.859482 7.028262 36 H 7.706671 6.350837 8.763926 7.593310 8.719455 37 H 6.541375 5.516160 7.633001 6.771035 7.737967 38 H 6.935045 5.329268 7.797760 6.404578 7.571063 39 H 8.812811 7.054081 9.703382 8.131122 9.404822 40 H 11.149466 10.261993 12.389695 11.594116 12.599181 41 H 11.223885 9.516796 12.161601 10.598430 11.881930 42 H 9.152427 8.580798 10.278398 9.771110 10.565803 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583582 8.222310 10.304535 9.046040 10.061634 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410728 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794722 0.000000 33 H 8.382931 3.251871 0.000000 34 H 10.015353 2.606356 1.778875 0.000000 35 H 8.269205 3.059450 4.266350 4.749415 0.000000 36 H 9.998165 2.496824 4.716712 4.527017 1.776029 37 H 9.045596 2.473855 4.854830 4.877628 1.774130 38 H 8.740954 4.034336 2.601024 3.460933 3.492711 39 H 10.555318 4.319340 4.530200 4.581151 3.546236 40 H 13.958030 4.494153 6.149627 4.650793 6.438187 41 H 13.028376 5.806299 6.602089 6.116053 5.556441 42 H 11.840533 4.914946 3.580303 2.546705 6.846377 43 H 6.634978 5.143112 4.667226 5.397807 5.926894 44 H 11.044965 6.969110 4.766344 5.189957 7.122294 45 H 4.580833 6.844874 5.867857 7.052026 6.736309 46 H 4.596555 5.573833 4.583358 6.086149 3.783300 47 H 2.676189 8.956406 7.685634 9.113500 8.221651 48 H 2.676180 8.048938 6.776199 8.410510 6.060101 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990212 4.822128 0.000000 39 H 3.171454 4.712190 2.412100 0.000000 40 H 4.931232 6.132760 6.056462 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420189 7.187045 4.508448 5.357788 4.701727 43 H 6.815413 5.592390 6.667620 8.347281 9.354865 44 H 7.266350 8.338937 3.662964 4.661078 7.154613 45 H 8.031778 6.782165 7.433357 9.307412 11.178181 46 H 5.501049 4.869617 4.466179 6.052931 9.516948 47 H 9.758061 8.562475 8.810658 10.753770 13.285682 48 H 7.826491 7.162014 6.521001 8.117797 11.943921 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485521 7.610388 0.000000 44 H 5.807101 4.167826 9.291387 0.000000 45 H 11.654822 9.148504 2.249663 10.009586 0.000000 46 H 8.508378 8.075515 4.798839 7.532903 4.298456 47 H 13.207284 11.061203 4.700575 11.198718 2.451503 48 H 10.550652 10.212676 6.348172 9.066461 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741273 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3017090382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3363 2947. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000519 -0.000003143 -0.000002050 2 9 0.000000256 -0.000002313 -0.000000893 3 9 -0.000000275 0.000001399 -0.000000260 4 8 -0.000000183 0.000001494 0.000000621 5 7 -0.000000141 -0.000001078 0.000003118 6 7 0.000000006 -0.000000216 -0.000001416 7 7 -0.000000148 0.000000279 0.000003908 8 7 -0.000000108 -0.000001166 0.000005265 9 7 -0.000000158 0.000002459 -0.000000087 10 6 -0.000000135 0.000000118 0.000000046 11 6 0.000000147 -0.000000433 -0.000001642 12 6 0.000000100 -0.000001318 0.000001323 13 6 -0.000000170 0.000000348 0.000000113 14 6 -0.000000025 0.000001133 -0.000002831 15 6 0.000000140 -0.000001066 -0.000001718 16 6 0.000000285 -0.000000716 -0.000000486 17 6 -0.000000152 0.000001982 0.000000469 18 6 0.000000300 -0.000001241 -0.000001430 19 6 0.000000145 -0.000000502 -0.000000410 20 6 -0.000000211 0.000002401 0.000000161 21 6 0.000000281 -0.000001950 0.000003702 22 6 0.000000331 -0.000002790 -0.000001840 23 6 -0.000000150 0.000001061 -0.000000049 24 6 0.000000054 -0.000000423 -0.000001250 25 6 -0.000000319 0.000000490 0.000005052 26 6 0.000000234 -0.000001347 -0.000001239 27 6 -0.000000022 0.000001238 -0.000000717 28 6 0.000000228 -0.000000540 -0.000001215 29 6 -0.000000045 0.000001988 -0.000000376 30 6 -0.000000031 0.000001080 -0.000000644 31 6 -0.000000679 0.000001670 -0.000000039 32 1 0.000000251 -0.000001327 -0.000002157 33 1 0.000000139 -0.000001507 0.000001442 34 1 0.000000305 -0.000002488 0.000000839 35 1 -0.000000158 0.000002057 -0.000002456 36 1 -0.000000068 0.000001576 -0.000002907 37 1 0.000000075 0.000000713 -0.000004100 38 1 -0.000000255 0.000001484 0.000001813 39 1 -0.000000403 0.000002956 0.000000631 40 1 0.000000186 -0.000001459 -0.000000829 41 1 -0.000000468 0.000003571 0.000000514 42 1 0.000000267 -0.000003031 0.000003375 43 1 0.000000506 -0.000003817 -0.000002017 44 1 -0.000000364 0.000001199 0.000006071 45 1 0.000000385 -0.000002632 -0.000001606 46 1 -0.000000234 0.000001916 -0.000000662 47 1 0.000000161 -0.000001340 -0.000001090 48 1 -0.000000404 0.000003230 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000054 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.91D-11 DEPred=-4.85D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.80960656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13617 0.86383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 -0.00000 1.89054 A36 1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 0.00000 2.06647 A52 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09561 0.00000 -0.00000 0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 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0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 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 0.000016 0.000004 NO Predicted change in Energy=-6.466674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714542 2.562691 2 9 0 -3.569183 -1.142751 1.731914 3 9 0 -7.010353 -1.112165 -1.438180 4 8 0 -0.873560 0.290256 -1.258494 5 7 0 -2.130697 2.040708 0.730736 6 7 0 1.550272 -1.017729 0.229858 7 7 0 -1.823365 2.743131 -0.382162 8 7 0 -3.484755 3.761564 0.751145 9 7 0 8.660949 0.929715 -1.670658 10 6 0 -1.561301 -0.209823 -0.138808 11 6 0 -0.886718 -1.562274 0.256168 12 6 0 -1.438133 0.801587 1.025618 13 6 0 -3.038212 -0.457606 -0.476236 14 6 0 -0.805317 -2.513708 -0.940741 15 6 0 0.478420 -1.383350 0.866202 16 6 0 -3.968980 -0.907483 0.461863 17 6 0 -3.519369 -0.242488 -1.770088 18 6 0 2.652164 -0.968570 1.055225 19 6 0 -5.304172 -1.134869 0.170789 20 6 0 -4.851011 -0.456607 -2.113583 21 6 0 -3.122119 2.659653 1.390297 22 6 0 2.404215 -1.316064 2.361007 23 6 0 -5.722424 -0.899773 -1.130713 24 6 0 3.948871 -0.565545 0.491438 25 6 0 -2.665681 3.762721 -0.326445 26 6 0 5.113804 -0.522483 1.273539 27 6 0 4.033857 -0.212295 -0.863926 28 6 0 6.325756 -0.139205 0.723654 29 6 0 5.240863 0.172612 -1.425706 30 6 0 6.396810 0.211597 -0.633201 31 6 0 7.644681 0.607376 -1.205036 32 1 0 -1.527035 -2.012012 1.020947 33 1 0 -0.380140 1.026605 1.182482 34 1 0 -1.859310 0.401280 1.947610 35 1 0 -0.152189 -2.100529 -1.710755 36 1 0 -1.796847 -2.677968 -1.370251 37 1 0 -0.403932 -3.479724 -0.623564 38 1 0 -1.072260 1.245518 -1.315191 39 1 0 -2.815631 0.095707 -2.522179 40 1 0 -5.989075 -1.482665 0.934851 41 1 0 -5.210889 -0.286121 -3.121956 42 1 0 -3.535505 2.282955 2.315546 43 1 0 3.087326 -1.361082 3.197080 44 1 0 -2.679988 4.529047 -1.089441 45 1 0 5.080894 -0.791509 2.324007 46 1 0 3.135418 -0.243989 -1.469681 47 1 0 7.219369 -0.110117 1.337856 48 1 0 5.294572 0.443830 -2.474750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753069 4.678898 0.000000 4 O 4.611019 4.273457 6.297563 0.000000 5 N 5.075927 3.634008 6.201278 2.932834 0.000000 6 N 2.562360 5.336724 8.722131 3.130652 4.811908 7 N 5.930679 4.755763 6.548537 2.772487 1.351441 8 N 7.156487 5.002133 6.401267 4.786122 2.189802 9 N 9.352683 12.862688 15.805475 9.564814 11.111284 10 C 3.861520 2.898542 5.674042 1.405974 2.478953 11 C 2.833195 3.090218 6.369641 2.392957 3.841117 12 C 3.672601 2.969963 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919236 14 C 3.916170 4.081858 6.380772 2.822736 5.029233 15 C 1.749953 4.146135 7.839990 3.023763 4.306973 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259413 3.616210 3.612958 2.746971 3.659989 18 C 2.538000 6.260464 9.980077 4.400986 5.660107 19 C 6.536697 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136314 4.661207 21 C 5.959281 3.843806 6.111076 4.205491 1.342025 22 C 1.711993 6.008933 10.154284 5.140513 5.872915 23 C 7.497786 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641537 11.141222 5.201010 6.618986 25 C 7.072811 5.396000 6.623945 4.017265 2.090255 26 C 4.702403 8.717172 12.437698 6.551356 7.703725 27 C 4.977178 8.087667 11.095680 4.948837 6.754310 28 C 6.077503 9.996674 13.545183 7.479539 8.732907 29 C 6.294682 9.450801 12.318405 6.117840 7.904424 30 C 6.767070 10.331942 13.496383 7.297634 8.827477 31 C 8.191641 11.723453 14.757412 8.524310 10.067754 32 H 2.767163 2.330548 6.076496 3.305045 4.107697 33 H 3.271006 3.895892 7.443248 2.596929 2.072904 34 H 3.416338 2.313919 6.347231 3.356059 2.059650 35 H 4.384972 4.944204 6.934376 2.537867 5.198579 36 H 4.784382 3.888637 5.443987 3.110515 5.176052 37 H 3.821402 4.585688 7.064966 3.851810 5.940625 38 H 5.208265 4.606875 6.390206 0.977354 2.436890 39 H 6.469725 4.494322 4.497744 2.325164 3.851444 40 H 6.938228 2.570356 2.609896 5.841447 5.229044 41 H 8.360963 5.195101 2.599138 4.755746 5.453893 42 H 5.866813 3.475230 6.139371 4.881656 2.131617 43 H 2.446111 6.819347 11.113538 6.186088 6.699463 44 H 8.005972 6.396875 7.120179 4.610760 3.131548 45 H 4.433124 8.677428 12.667088 7.032784 7.909931 46 H 4.909745 7.483960 10.182897 4.049929 6.147654 47 H 6.775522 10.845020 14.532566 8.508633 9.613448 48 H 7.118557 9.938783 12.446155 6.288777 8.243772 6 7 8 9 10 6 N 0.000000 7 N 5.089211 0.000000 8 N 6.961672 2.254286 0.000000 9 N 7.613555 10.717721 12.704433 0.000000 10 C 3.235818 2.974531 4.501511 10.399015 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.587996 2.428959 3.609080 10.453601 1.547259 13 C 4.676162 3.424824 4.416702 11.841523 1.535095 14 C 3.026063 5.383567 7.030001 10.099511 2.553918 15 C 1.299030 4.887174 6.495393 8.873540 2.558842 16 C 5.525226 4.317757 4.702994 12.939785 2.577683 17 C 5.504729 3.703606 4.731834 12.236997 2.548759 18 C 1.377612 5.989421 7.754251 6.865815 4.444626 19 C 6.855700 5.240292 5.255678 14.236504 3.867899 20 C 6.839810 4.733159 5.278854 13.590112 3.844845 21 C 6.058135 2.198942 1.324473 12.296456 3.606689 22 C 2.315172 6.471049 7.940650 7.774611 4.816448 23 C 7.399809 5.388297 5.502419 14.509307 4.332995 24 C 2.454826 6.710382 8.605238 5.395752 5.557495 25 C 6.398159 1.323693 1.353545 11.752675 4.127464 26 C 3.746104 7.844099 9.620871 4.833158 6.830044 27 C 2.830774 6.578274 8.656185 4.833734 5.641950 28 C 4.880664 8.714290 10.557598 3.511189 7.934387 29 C 4.216428 7.589457 9.682751 3.511438 6.933383 30 C 5.073957 8.604821 10.590750 2.591976 7.984582 31 C 6.468516 9.740763 11.732003 1.163403 9.303481 32 H 3.329301 4.966680 6.102428 10.940454 2.143384 33 H 2.968718 2.734497 4.159890 9.481091 2.160950 34 H 4.073023 3.303544 3.919835 11.137637 2.194401 35 H 2.799430 5.293301 7.178515 9.319624 2.833970 36 H 4.064474 5.510476 6.986911 11.066667 2.768335 37 H 3.257094 6.387253 7.988588 10.134674 3.502392 38 H 3.793038 1.917693 4.052204 9.744817 1.934180 39 H 5.279636 3.545860 4.959928 11.538308 2.710563 40 H 7.586497 6.078241 5.814404 15.074198 4.730544 41 H 7.581768 5.306426 5.862099 14.000444 4.714285 42 H 6.411688 3.228129 2.153186 12.902503 4.016874 43 H 3.359291 7.332832 8.684258 7.746476 5.836376 44 H 7.099463 2.103222 2.150451 11.912593 4.961053 45 H 4.111195 8.214975 9.827242 5.633539 7.107923 46 H 2.449447 5.890256 8.050044 5.652386 4.881758 47 H 5.847228 9.636935 11.397912 3.494361 8.904530 48 H 4.844671 7.767286 9.924230 3.495017 7.272337 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070691 0.000000 15 C 1.505907 2.910763 3.876318 2.488118 0.000000 16 C 3.157753 3.105467 1.395976 3.815235 4.491025 17 C 3.574689 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457002 5.914967 4.280830 2.221021 19 C 4.438904 4.407591 2.451919 4.834915 5.829555 20 C 4.749089 4.804725 2.442775 4.687736 6.175825 21 C 4.909983 2.534010 3.634320 6.129027 5.439157 22 C 3.914231 4.585995 6.197331 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178689 6.532380 24 C 4.942848 5.583387 7.054599 5.333740 3.585148 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174339 6.688984 8.337942 6.626009 4.732208 27 C 5.223898 5.877160 7.086934 5.359105 4.123814 28 C 7.366372 7.826509 9.445899 7.698095 5.979929 29 C 6.586787 7.142380 8.357137 6.633837 5.509511 30 C 7.548998 8.030324 9.460026 7.706653 6.310261 31 C 8.923411 9.354734 10.760554 9.011852 7.720642 32 H 1.094147 2.815007 2.634652 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150021 2.577798 34 H 2.768115 1.089819 2.828873 4.236819 3.133581 35 H 2.167495 4.190903 3.542931 1.090969 2.748221 36 H 2.172176 4.239832 2.696342 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718958 38 H 3.222932 2.410461 2.733027 3.787249 3.751537 39 H 3.766805 3.870741 2.131098 3.653951 4.951718 40 H 5.147912 5.092850 3.427756 5.608230 6.468622 41 H 5.633715 5.711319 3.427793 5.397121 7.034028 42 H 5.103225 2.873558 3.943605 6.408222 5.626187 43 H 4.947976 5.465544 7.199426 5.796790 3.498554 44 H 6.490815 4.462021 5.036968 7.289507 6.982586 45 H 6.362580 6.835311 8.594924 6.947807 4.863973 46 H 4.570996 5.313861 6.256698 4.578296 3.716736 47 H 8.305869 8.710972 10.422554 8.681293 6.876334 48 H 7.049163 7.596702 8.616375 6.950457 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647959 6.826230 0.000000 19 C 1.385340 2.783679 8.007070 0.000000 20 C 2.759382 1.391800 8.160949 2.425644 0.000000 21 C 3.782012 4.309091 6.827783 4.543891 4.997732 22 C 6.662679 7.301189 1.373790 8.015555 8.567318 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925286 7.809833 1.470284 9.276086 9.178014 25 C 4.912313 4.342187 7.250765 5.585272 5.076639 26 C 9.127102 9.158261 2.511239 10.494060 10.524945 27 C 8.141646 7.607449 2.482774 9.440369 8.975646 28 C 10.326682 10.156570 3.780616 11.685557 11.535631 29 C 9.463124 8.776820 3.762801 10.745048 10.134841 30 C 10.483372 9.991462 4.273868 11.805607 11.364484 31 C 11.830066 11.210601 5.702421 13.137774 12.573776 32 H 2.737819 3.858819 4.307628 3.969750 4.826322 33 H 4.140019 4.492553 3.632050 5.471891 5.749144 34 H 2.893270 4.122077 4.798567 4.169403 5.116594 35 H 4.550991 3.846263 4.098338 5.569169 4.994365 36 H 3.348047 3.009737 5.347774 4.130047 3.849014 37 H 4.528150 4.636827 4.296970 5.490146 5.579956 38 H 4.022973 2.899903 4.938866 5.077741 4.220618 39 H 3.352777 1.084096 6.620218 3.867717 2.148203 40 H 2.152983 3.867064 8.657355 1.083441 3.411882 41 H 3.843460 2.165800 8.929848 3.401653 1.084155 42 H 3.715230 4.803180 7.102681 4.405643 5.371494 43 H 7.581466 8.341009 2.220580 8.923388 9.593666 44 H 5.798612 4.892381 7.953316 6.368239 5.533440 45 H 9.240197 9.540837 2.745885 10.611496 10.883341 46 H 7.392128 6.661564 2.670899 8.643581 8.015165 47 H 11.250880 11.180221 4.655769 12.619479 12.558924 48 H 9.811377 8.868660 4.630109 11.037415 10.191863 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078050 8.854811 0.000000 24 C 7.823602 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632884 7.947019 0.000000 26 C 8.830065 3.025596 11.106152 1.403782 9.024594 27 C 8.033530 3.778126 9.784111 1.403217 7.808550 28 C 9.876252 4.409581 12.213754 2.425957 9.857670 29 C 9.168136 4.960033 11.019559 2.426841 8.752753 30 C 10.034816 5.219181 12.180250 2.803777 9.738240 31 C 11.263729 6.624105 13.452008 4.232349 10.818118 32 H 4.950269 4.211274 4.844379 5.688427 6.038172 33 H 3.198200 3.824873 6.132031 4.663992 3.871290 34 H 2.646796 4.614956 5.108078 6.065489 4.137734 35 H 6.410643 4.871328 5.727633 4.901482 6.527760 36 H 6.153631 5.781522 4.316192 6.398555 6.582316 37 H 7.009716 4.634088 5.932934 5.355611 7.593207 38 H 3.677140 5.671157 5.124483 5.635213 3.138935 39 H 4.687774 7.285973 3.372922 7.434893 4.276766 40 H 5.058227 8.515221 2.162735 9.990020 6.336394 41 H 5.779357 9.439994 2.145526 9.850681 5.539502 42 H 1.081145 6.945162 5.175817 8.213234 3.150622 43 H 7.614984 1.080595 9.826205 2.948837 8.471462 44 H 3.136752 8.480568 6.223360 8.508573 1.081491 45 H 8.948282 2.727845 11.342772 2.165836 9.368848 46 H 7.467756 4.044524 8.888550 2.147345 7.142371 47 H 10.706108 5.068220 13.198765 3.408811 10.746301 48 H 9.523085 5.902198 11.179709 3.409988 8.887962 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452766 1.428572 32 H 6.810524 6.141275 8.078497 7.520847 8.394520 33 H 5.708886 5.020561 6.821926 6.255208 7.063143 34 H 7.066260 6.558249 8.293702 7.864096 8.652172 35 H 6.255151 4.669639 7.192837 5.859473 7.028259 36 H 7.706675 6.350829 8.763928 7.593302 8.719452 37 H 6.541382 5.516143 7.633004 6.771019 7.737960 38 H 6.935037 5.329287 7.797756 6.404597 7.571071 39 H 8.812807 7.054088 9.703379 8.131129 9.404825 40 H 11.149465 10.261998 12.389695 11.594122 12.599184 41 H 11.223882 9.516801 12.161599 10.598435 11.881932 42 H 9.152420 8.580825 10.278397 9.771138 10.565818 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583570 8.222342 10.304529 9.046075 10.061649 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794722 0.000000 33 H 8.382944 3.251870 0.000000 34 H 10.015363 2.606355 1.778875 0.000000 35 H 8.269201 3.059450 4.266351 4.749415 0.000000 36 H 9.998162 2.496824 4.716712 4.527016 1.776029 37 H 9.045588 2.473855 4.854830 4.877628 1.774130 38 H 8.740963 4.034335 2.601024 3.460933 3.492712 39 H 10.555321 4.319341 4.530199 4.581151 3.546236 40 H 13.958033 4.494154 6.149627 4.650794 6.438185 41 H 13.028377 5.806301 6.602089 6.116053 5.556439 42 H 11.840550 4.914944 3.580304 2.546705 6.846376 43 H 6.634978 5.143112 4.667224 5.397806 5.926895 44 H 11.044983 6.969110 4.766344 5.189957 7.122295 45 H 4.580833 6.844875 5.867837 7.052010 6.736319 46 H 4.596555 5.573832 4.583397 6.086178 3.783281 47 H 2.676188 8.956407 7.685624 9.113493 8.221657 48 H 2.676180 8.048937 6.776233 8.410536 6.060087 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990214 4.822129 0.000000 39 H 3.171456 4.712191 2.412100 0.000000 40 H 4.931229 6.132759 6.056462 4.951067 0.000000 41 H 4.521624 6.288713 4.768497 2.498557 4.300578 42 H 6.420187 7.187043 4.508448 5.357785 4.701725 43 H 6.815413 5.592392 6.667617 8.347279 9.354866 44 H 7.266352 8.338938 3.662965 4.661077 7.154613 45 H 8.031787 6.782181 7.433340 9.307404 11.178178 46 H 5.501035 4.869588 4.466213 6.052944 9.516957 47 H 9.758067 8.562484 8.810648 10.753765 13.285680 48 H 7.826478 7.161990 6.521030 8.117809 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485520 7.610388 0.000000 44 H 5.807101 4.167826 9.291383 0.000000 45 H 11.654816 9.148482 2.249662 10.009557 0.000000 46 H 8.508386 8.075556 4.798840 7.532954 4.298456 47 H 13.207279 11.061193 4.700575 11.198700 2.451503 48 H 10.550659 10.212716 6.348173 9.066514 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014974402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003125 -0.000002048 2 9 0.000000292 -0.000002324 -0.000000796 3 9 -0.000000182 0.000001415 -0.000000228 4 8 -0.000000192 0.000001489 0.000000614 5 7 0.000000029 -0.000001035 0.000002900 6 7 0.000000038 -0.000000214 -0.000001369 7 7 -0.000000250 0.000000386 0.000003819 8 7 -0.000000113 -0.000001090 0.000005229 9 7 -0.000000181 0.000002462 -0.000000073 10 6 -0.000000030 0.000000118 0.000000058 11 6 0.000000154 -0.000000429 -0.000001663 12 6 0.000000110 -0.000001350 0.000001323 13 6 -0.000000050 0.000000397 0.000000071 14 6 -0.000000026 0.000001120 -0.000002842 15 6 0.000000191 -0.000001070 -0.000001717 16 6 0.000000154 -0.000000766 -0.000000402 17 6 -0.000000279 0.000001991 0.000000305 18 6 0.000000228 -0.000001216 -0.000001470 19 6 0.000000053 -0.000000488 -0.000000510 20 6 -0.000000260 0.000002362 0.000000256 21 6 0.000000108 -0.000001902 0.000003853 22 6 0.000000380 -0.000002816 -0.000001855 23 6 -0.000000118 0.000001086 -0.000000111 24 6 0.000000078 -0.000000438 -0.000001189 25 6 -0.000000158 0.000000260 0.000005097 26 6 0.000000268 -0.000001345 -0.000001272 27 6 -0.000000064 0.000001240 -0.000000734 28 6 0.000000178 -0.000000561 -0.000001215 29 6 -0.000000028 0.000002004 -0.000000365 30 6 0.000000008 0.000001087 -0.000000619 31 6 -0.000000665 0.000001668 -0.000000055 32 1 0.000000233 -0.000001344 -0.000002134 33 1 0.000000134 -0.000001502 0.000001438 34 1 0.000000274 -0.000002511 0.000000881 35 1 -0.000000157 0.000002065 -0.000002449 36 1 -0.000000084 0.000001575 -0.000002912 37 1 0.000000072 0.000000718 -0.000004099 38 1 -0.000000258 0.000001513 0.000001823 39 1 -0.000000380 0.000002948 0.000000647 40 1 0.000000207 -0.000001452 -0.000000818 41 1 -0.000000447 0.000003567 0.000000539 42 1 0.000000234 -0.000003049 0.000003450 43 1 0.000000528 -0.000003814 -0.000002014 44 1 -0.000000379 0.000001196 0.000006083 45 1 0.000000369 -0.000002666 -0.000001608 46 1 -0.000000233 0.000001940 -0.000000659 47 1 0.000000160 -0.000001358 -0.000001097 48 1 -0.000000414 0.000003258 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000039 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 5.46D-12 DEPred=-6.47D-12 R=-8.44D-01 Trust test=-8.44D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.71206629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40901 0.59099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000014 0.000004 NO Predicted change in Energy=-4.158164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714518 2.562700 2 9 0 -3.569188 -1.142759 1.731910 3 9 0 -7.010345 -1.112178 -1.438199 4 8 0 -0.873558 0.290265 -1.258484 5 7 0 -2.130709 2.040711 0.730742 6 7 0 1.550275 -1.017724 0.229861 7 7 0 -1.823371 2.743138 -0.382151 8 7 0 -3.484775 3.761559 0.751144 9 7 0 8.660955 0.929686 -1.670675 10 6 0 -1.561302 -0.209817 -0.138802 11 6 0 -0.886715 -1.562267 0.256176 12 6 0 -1.438142 0.801591 1.025627 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805312 -2.513702 -0.940732 15 6 0 0.478422 -1.383339 0.866208 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519363 -0.242486 -1.770090 18 6 0 2.652167 -0.968561 1.055228 19 6 0 -5.304171 -1.134880 0.170777 20 6 0 -4.851003 -0.456609 -2.113591 21 6 0 -3.122140 2.659648 1.390296 22 6 0 2.404218 -1.316044 2.361013 23 6 0 -5.722418 -0.899782 -1.130726 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665692 3.762723 -0.326439 26 6 0 5.113812 -0.522497 1.273532 27 6 0 4.033857 -0.212286 -0.863925 28 6 0 6.325764 -0.139226 0.723643 29 6 0 5.240863 0.172613 -1.425710 30 6 0 6.396814 0.211584 -0.633210 31 6 0 7.644686 0.607354 -1.205049 32 1 0 -1.527032 -2.012006 1.020956 33 1 0 -0.380151 1.026613 1.182496 34 1 0 -1.859323 0.401282 1.947616 35 1 0 -0.152187 -2.100522 -1.710747 36 1 0 -1.796843 -2.677967 -1.370241 37 1 0 -0.403923 -3.479716 -0.623554 38 1 0 -1.072259 1.245527 -1.315179 39 1 0 -2.815623 0.095715 -2.522177 40 1 0 -5.989075 -1.482681 0.934836 41 1 0 -5.210877 -0.286121 -3.121964 42 1 0 -3.535532 2.282946 2.315541 43 1 0 3.087329 -1.361055 3.197086 44 1 0 -2.679996 4.529052 -1.089433 45 1 0 5.080905 -0.791530 2.323998 46 1 0 3.135414 -0.243969 -1.469676 47 1 0 7.219381 -0.110150 1.337841 48 1 0 5.294569 0.443837 -2.474752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075920 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130650 4.811917 7 N 5.930668 4.755768 6.548542 2.772488 1.351441 8 N 7.156481 5.002136 6.401264 4.786120 2.189802 9 N 9.352683 12.862698 15.805470 9.564815 11.111309 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672595 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081851 6.380766 2.822739 5.029233 15 C 1.749954 4.146139 7.839991 3.023759 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259413 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400982 5.660116 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959277 3.843807 6.111072 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140506 5.872916 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641545 11.141221 5.201008 6.619001 25 C 7.072802 5.396005 6.623948 4.017265 2.090255 26 C 4.702403 8.717185 12.437700 6.551357 7.703748 27 C 4.977178 8.087671 11.095674 4.948834 6.754320 28 C 6.077503 9.996687 13.545184 7.479541 8.732933 29 C 6.294681 9.450807 12.318398 6.117839 7.904439 30 C 6.767070 10.331952 13.496380 7.297634 8.827498 31 C 8.191640 11.723463 14.757407 8.524311 10.067778 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270994 3.895894 7.443248 2.596929 2.072904 34 H 3.416336 2.313921 6.347231 3.356059 2.059650 35 H 4.384975 4.944198 6.934366 2.537869 5.198579 36 H 4.784384 3.888626 5.443980 3.110521 5.176052 37 H 3.821408 4.585682 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866812 3.475229 6.139362 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186080 6.699462 44 H 8.005962 6.396880 7.120185 4.610760 3.131548 45 H 4.433124 8.677444 12.667094 7.032787 7.909958 46 H 4.909745 7.483961 10.182888 4.049922 6.147655 47 H 6.775523 10.845035 14.532569 8.508637 9.613478 48 H 7.118557 9.938786 12.446145 6.288774 8.243783 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613555 10.717741 12.704467 0.000000 10 C 3.235821 2.974533 4.501509 10.399021 0.000000 11 C 2.497226 4.452112 5.944581 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453622 1.547259 13 C 4.676163 3.424827 4.416699 11.841525 1.535095 14 C 3.026059 5.383570 7.029998 10.099502 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317762 4.702994 12.939790 2.577683 17 C 5.504728 3.703608 4.731828 12.236993 2.548759 18 C 1.377612 5.989424 7.754261 6.865815 4.444628 19 C 6.855701 5.240298 5.255677 14.236506 3.867899 20 C 6.839808 4.733162 5.278847 13.590106 3.844845 21 C 6.058146 2.198941 1.324473 12.296489 3.606687 22 C 2.315172 6.471044 7.940653 7.774611 4.816447 23 C 7.399808 5.388302 5.502416 14.509304 4.332995 24 C 2.454826 6.710391 8.605255 5.395751 5.557499 25 C 6.398165 1.323693 1.353545 11.752701 4.127465 26 C 3.746104 7.844116 9.620900 4.833157 6.830051 27 C 2.830774 6.578279 8.656196 4.833733 5.641952 28 C 4.880664 8.714310 10.557631 3.511189 7.934394 29 C 4.216427 7.589467 9.682768 3.511438 6.933386 30 C 5.073957 8.604838 10.590778 2.591975 7.984587 31 C 6.468516 9.740782 11.732034 1.163403 9.303487 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481116 2.160950 34 H 4.073035 3.303544 3.919835 11.137660 2.194401 35 H 2.799426 5.293304 7.178513 9.319615 2.833969 36 H 4.064471 5.510481 6.986908 11.066659 2.768336 37 H 3.257087 6.387255 7.988587 10.134658 3.502392 38 H 3.793038 1.917693 4.052203 9.744824 1.934180 39 H 5.279633 3.545860 4.959920 11.538301 2.710562 40 H 7.586499 6.078248 5.814406 15.074202 4.730544 41 H 7.581765 5.306429 5.862091 14.000434 4.714285 42 H 6.411701 3.228129 2.153186 12.902539 4.016871 43 H 3.359291 7.332825 8.684260 7.746476 5.836374 44 H 7.099468 2.103222 2.150451 11.912617 4.961054 45 H 4.111195 8.214995 9.827277 5.633539 7.107931 46 H 2.449447 5.890252 8.050044 5.652385 4.881756 47 H 5.847228 9.636959 11.397952 3.494361 8.904538 48 H 4.844671 7.767292 9.924242 3.495017 7.272338 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914968 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583401 7.054601 5.333735 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689004 8.337947 6.626001 4.732208 27 C 5.223898 5.877170 7.086933 5.359102 4.123814 28 C 7.366372 7.826531 9.445904 7.698087 5.979929 29 C 6.586787 7.142393 8.357136 6.633832 5.509511 30 C 7.548997 8.030342 9.460028 7.706645 6.310261 31 C 8.923410 9.354754 10.760556 9.011844 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787251 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465544 7.199427 5.796791 3.498554 44 H 6.490815 4.462022 5.036971 7.289509 6.982585 45 H 6.362579 6.835334 8.594932 6.947798 4.863973 46 H 4.570996 5.313864 6.256693 4.578297 3.716736 47 H 8.305868 8.710997 10.422561 8.681282 6.876334 48 H 7.049163 7.596713 8.616372 6.950454 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309084 6.827796 4.543889 4.997725 22 C 6.662684 7.301188 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809830 1.470284 9.276089 9.178011 25 C 4.912317 4.342186 7.250771 5.585276 5.076639 26 C 9.127110 9.158261 2.511239 10.494067 10.524945 27 C 8.141647 7.607443 2.482774 9.440368 8.975639 28 C 10.326690 10.156569 3.780616 11.685563 11.535630 29 C 9.463125 8.776814 3.762801 10.745047 10.134834 30 C 10.483377 9.991459 4.273867 11.805609 11.364479 31 C 11.830070 11.210597 5.702420 13.137776 12.573771 32 H 2.737820 3.858824 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471892 5.749144 34 H 2.893271 4.122075 4.798580 4.169404 5.116594 35 H 4.550983 3.846257 4.098336 5.569159 4.994357 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579955 38 H 4.022975 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715225 4.803170 7.102697 4.405636 5.371483 43 H 7.581471 8.341008 2.220580 8.923394 9.593666 44 H 5.798617 4.892382 7.953319 6.368245 5.533442 45 H 9.240208 9.540839 2.745885 10.611505 10.883343 46 H 7.392124 6.661555 2.670899 8.643576 8.015155 47 H 11.250890 11.180222 4.655769 12.619487 12.558924 48 H 9.811376 8.868652 4.630109 11.037412 10.191853 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823622 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632886 7.947031 0.000000 26 C 8.830095 3.025597 11.106155 1.403782 9.024616 27 C 8.033543 3.778126 9.784106 1.403217 7.808556 28 C 9.876286 4.409582 12.213756 2.425957 9.857696 29 C 9.168154 4.960033 11.019554 2.426841 8.752765 30 C 10.034843 5.219181 12.180248 2.803777 9.738260 31 C 11.263759 6.624105 13.452005 4.232348 10.818142 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824873 6.132032 4.664010 3.871289 34 H 2.646797 4.614963 5.108078 6.065506 4.137735 35 H 6.410641 4.871329 5.727624 4.901478 6.527761 36 H 6.153626 5.781522 4.316184 6.398551 6.582318 37 H 7.009714 4.634088 5.932931 5.355601 7.593208 38 H 3.677138 5.671148 5.124485 5.635213 3.138935 39 H 4.687766 7.285969 3.372922 7.434888 4.276762 40 H 5.058226 8.515228 2.162735 9.990025 6.336399 41 H 5.779349 9.439992 2.145526 9.850676 5.539501 42 H 1.081145 6.945173 5.175808 8.213257 3.150622 43 H 7.614989 1.080595 9.826208 2.948837 8.471457 44 H 3.136753 8.480563 6.223365 8.508582 1.081491 45 H 8.948317 2.727845 11.342778 2.165836 9.368874 46 H 7.467759 4.044524 8.888542 2.147345 7.142367 47 H 10.706148 5.068221 13.198769 3.408811 10.746332 48 H 9.523098 5.902198 11.179701 3.409988 8.887970 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708910 5.020575 6.821952 6.255226 7.063166 34 H 7.066283 6.558262 8.293727 7.864112 8.652193 35 H 6.255144 4.669637 7.192829 5.859469 7.028252 36 H 7.706668 6.350827 8.763921 7.593299 8.719445 37 H 6.541367 5.516138 7.632988 6.771010 7.737947 38 H 6.935042 5.329284 7.797762 6.404598 7.571075 39 H 8.812805 7.054080 9.703376 8.131120 9.404819 40 H 11.149474 10.261998 12.389703 11.594123 12.599188 41 H 11.223879 9.516791 12.161594 10.598424 11.881924 42 H 9.152455 8.580841 10.278435 9.771160 10.565849 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583589 8.222345 10.304551 9.046084 10.061667 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382968 3.251866 0.000000 34 H 10.015385 2.606352 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877628 1.774130 38 H 8.740968 4.034335 2.601022 3.460932 3.492714 39 H 10.555315 4.319345 4.530198 4.581149 3.546233 40 H 13.958037 4.494155 6.149628 4.650795 6.438175 41 H 13.028368 5.806306 6.602088 6.116052 5.556432 42 H 11.840584 4.914940 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667221 5.397812 5.926896 44 H 11.045005 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867862 7.052037 6.736311 46 H 4.596554 5.573832 4.583404 6.086184 3.783283 47 H 2.676188 8.956406 7.685652 9.113520 8.221647 48 H 2.676179 8.048936 6.776248 8.410548 6.060084 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931217 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508445 5.357776 4.701720 43 H 6.815414 5.592393 6.667607 8.347274 9.354875 44 H 7.266356 8.338940 3.662965 4.661075 7.154621 45 H 8.031778 6.782164 7.433347 9.307404 11.178189 46 H 5.501036 4.869589 4.466205 6.052932 9.516953 47 H 9.758057 8.562466 8.810657 10.753763 13.285690 48 H 7.826476 7.161984 6.521029 8.117798 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807102 4.167826 9.291375 0.000000 45 H 11.654816 9.148522 2.249663 10.009580 0.000000 46 H 8.508374 8.075561 4.798840 7.532948 4.298456 47 H 13.207277 11.061237 4.700576 11.198728 2.451503 48 H 10.550646 10.212732 6.348172 9.066519 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012419316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3419 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3452 479. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000437 -0.000003173 -0.000002166 2 9 0.000000319 -0.000002310 -0.000000754 3 9 -0.000000152 0.000001417 -0.000000209 4 8 -0.000000194 0.000001484 0.000000571 5 7 -0.000000006 -0.000000996 0.000002952 6 7 0.000000076 -0.000000291 -0.000001339 7 7 -0.000000095 0.000000338 0.000003672 8 7 0.000000003 -0.000001132 0.000005267 9 7 -0.000000328 0.000002424 -0.000000004 10 6 0.000000003 0.000000025 0.000000113 11 6 0.000000086 -0.000000339 -0.000001657 12 6 0.000000107 -0.000001356 0.000001310 13 6 -0.000000063 0.000000438 -0.000000053 14 6 -0.000000022 0.000001067 -0.000002869 15 6 0.000000206 -0.000001034 -0.000001626 16 6 0.000000101 -0.000000794 -0.000000367 17 6 -0.000000247 0.000001985 0.000000342 18 6 0.000000175 -0.000001175 -0.000001457 19 6 0.000000078 -0.000000478 -0.000000499 20 6 -0.000000315 0.000002338 0.000000280 21 6 0.000000032 -0.000001839 0.000003851 22 6 0.000000431 -0.000002815 -0.000001845 23 6 -0.000000116 0.000001119 -0.000000172 24 6 0.000000115 -0.000000454 -0.000001143 25 6 -0.000000310 0.000000216 0.000005208 26 6 0.000000228 -0.000001349 -0.000001278 27 6 -0.000000145 0.000001234 -0.000000809 28 6 0.000000057 -0.000000649 -0.000000903 29 6 -0.000000275 0.000001948 -0.000000443 30 6 -0.000000098 0.000001062 -0.000000594 31 6 -0.000000088 0.000001851 -0.000000323 32 1 0.000000249 -0.000001356 -0.000002130 33 1 0.000000116 -0.000001491 0.000001426 34 1 0.000000256 -0.000002502 0.000000894 35 1 -0.000000155 0.000002079 -0.000002440 36 1 -0.000000077 0.000001575 -0.000002910 37 1 0.000000064 0.000000729 -0.000004107 38 1 -0.000000251 0.000001578 0.000001779 39 1 -0.000000375 0.000002938 0.000000650 40 1 0.000000204 -0.000001452 -0.000000820 41 1 -0.000000452 0.000003571 0.000000533 42 1 0.000000227 -0.000003024 0.000003460 43 1 0.000000547 -0.000003809 -0.000002008 44 1 -0.000000366 0.000001172 0.000006079 45 1 0.000000385 -0.000002633 -0.000001599 46 1 -0.000000198 0.000001916 -0.000000636 47 1 0.000000210 -0.000001320 -0.000001072 48 1 -0.000000388 0.000003267 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 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= 2.27D-12 DEPred=-4.16D-12 R=-5.47D-01 Trust test=-5.47D-01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.21239424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60798 0.39202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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2.04865 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 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0.00000 0.00000 -1.02574 D63 1.92770 -0.00000 0.00000 0.00000 0.00001 1.92771 D64 -1.24522 0.00000 0.00000 0.00000 0.00001 -1.24522 D65 -2.17223 -0.00000 0.00000 0.00000 0.00001 -2.17223 D66 0.93803 0.00000 0.00000 0.00000 0.00001 0.93803 D67 -0.11002 -0.00000 0.00000 0.00000 0.00001 -0.11001 D68 3.00024 0.00000 0.00000 0.00000 0.00001 3.00025 D69 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11815 -0.00000 -0.00001 -0.00000 -0.00001 -3.11816 D90 0.02379 -0.00000 -0.00001 -0.00000 -0.00001 0.02378 D91 0.02253 -0.00000 -0.00001 -0.00000 -0.00001 0.02252 D92 -3.11872 -0.00000 -0.00001 -0.00000 -0.00001 -3.11873 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00233 0.00000 -0.00000 0.00000 -0.00000 0.00233 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D107 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.052278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714534 2.562694 2 9 0 -3.569184 -1.142753 1.731913 3 9 0 -7.010350 -1.112170 -1.438187 4 8 0 -0.873559 0.290258 -1.258491 5 7 0 -2.130701 2.040709 0.730737 6 7 0 1.550273 -1.017727 0.229860 7 7 0 -1.823366 2.743133 -0.382160 8 7 0 -3.484761 3.761563 0.751143 9 7 0 8.660950 0.929706 -1.670664 10 6 0 -1.561301 -0.209821 -0.138806 11 6 0 -0.886717 -1.562272 0.256171 12 6 0 -1.438136 0.801589 1.025621 13 6 0 -3.038211 -0.457606 -0.476236 14 6 0 -0.805315 -2.513707 -0.940737 15 6 0 0.478421 -1.383346 0.866205 16 6 0 -3.968980 -0.907484 0.461861 17 6 0 -3.519367 -0.242488 -1.770089 18 6 0 2.652165 -0.968567 1.055226 19 6 0 -5.304172 -1.134872 0.170785 20 6 0 -4.851008 -0.456609 -2.113586 21 6 0 -3.122126 2.659652 1.390295 22 6 0 2.404216 -1.316058 2.361010 23 6 0 -5.722422 -0.899777 -1.130718 24 6 0 3.948873 -0.565544 0.491438 25 6 0 -2.665684 3.762721 -0.326445 26 6 0 5.113808 -0.522492 1.273535 27 6 0 4.033856 -0.212287 -0.863924 28 6 0 6.325760 -0.139216 0.723649 29 6 0 5.240861 0.172618 -1.425706 30 6 0 6.396811 0.211593 -0.633204 31 6 0 7.644682 0.607370 -1.205040 32 1 0 -1.527034 -2.012009 1.020951 33 1 0 -0.380143 1.026608 1.182486 34 1 0 -1.859314 0.401281 1.947612 35 1 0 -0.152188 -2.100528 -1.710751 36 1 0 -1.796846 -2.677969 -1.370246 37 1 0 -0.403929 -3.479722 -0.623559 38 1 0 -1.072260 1.245520 -1.315187 39 1 0 -2.815628 0.095708 -2.522179 40 1 0 -5.989075 -1.482669 0.934847 41 1 0 -5.210885 -0.286122 -3.121959 42 1 0 -3.535514 2.282953 2.315543 43 1 0 3.087328 -1.361073 3.197083 44 1 0 -2.679990 4.529048 -1.089441 45 1 0 5.080900 -0.791525 2.324002 46 1 0 3.135415 -0.243974 -1.469676 47 1 0 7.219375 -0.110136 1.337849 48 1 0 5.294568 0.443842 -2.474748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611017 4.273457 6.297563 0.000000 5 N 5.075926 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336726 8.722131 3.130651 4.811911 7 N 5.930676 4.755765 6.548538 2.772487 1.351441 8 N 7.156486 5.002134 6.401266 4.786121 2.189802 9 N 9.352683 12.862690 15.805472 9.564813 11.111291 10 C 3.861519 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672600 2.969963 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919236 14 C 3.916170 4.081856 6.380769 2.822737 5.029233 15 C 1.749953 4.146136 7.839990 3.023761 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260466 9.980077 4.400984 5.660110 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959281 3.843806 6.111075 4.205490 1.342025 22 C 1.711993 6.008936 10.154286 5.140511 5.872916 23 C 7.497788 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641540 11.141221 5.201009 6.618991 25 C 7.072809 5.396001 6.623946 4.017265 2.090255 26 C 4.702403 8.717177 12.437699 6.551357 7.703735 27 C 4.977178 8.087667 11.095677 4.948834 6.754310 28 C 6.077503 9.996679 13.545183 7.479540 8.732918 29 C 6.294682 9.450802 12.318401 6.117838 7.904426 30 C 6.767070 10.331945 13.496381 7.297633 8.827483 31 C 8.191640 11.723456 14.757409 8.524309 10.067761 32 H 2.767164 2.330547 6.076497 3.305045 4.107696 33 H 3.271003 3.895893 7.443248 2.596929 2.072904 34 H 3.416339 2.313919 6.347231 3.356059 2.059650 35 H 4.384973 4.944202 6.934373 2.537868 5.198579 36 H 4.784382 3.888633 5.443984 3.110517 5.176052 37 H 3.821403 4.585686 7.064964 3.851810 5.940625 38 H 5.208263 4.606876 6.390207 0.977354 2.436890 39 H 6.469725 4.494322 4.497744 2.325164 3.851443 40 H 6.938230 2.570356 2.609897 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453893 42 H 5.866814 3.475230 6.139368 4.881655 2.131617 43 H 2.446111 6.819350 11.113540 6.186086 6.699463 44 H 8.005970 6.396876 7.120181 4.610760 3.131548 45 H 4.433125 8.677435 12.667091 7.032787 7.909945 46 H 4.909745 7.483958 10.182892 4.049923 6.147648 47 H 6.775523 10.845026 14.532567 8.508636 9.613461 48 H 7.118557 9.938782 12.446150 6.288773 8.243770 6 7 8 9 10 6 N 0.000000 7 N 5.089213 0.000000 8 N 6.961675 2.254286 0.000000 9 N 7.613555 10.717726 12.704442 0.000000 10 C 3.235819 2.974532 4.501510 10.399016 0.000000 11 C 2.497227 4.452111 5.944581 10.053884 1.562112 12 C 3.587999 2.428959 3.609080 10.453607 1.547259 13 C 4.676162 3.424825 4.416701 11.841523 1.535095 14 C 3.026061 5.383568 7.030000 10.099508 2.553918 15 C 1.299030 4.887174 6.495393 8.873539 2.558842 16 C 5.525227 4.317759 4.702994 12.939786 2.577683 17 C 5.504729 3.703606 4.731832 12.236995 2.548759 18 C 1.377612 5.989423 7.754254 6.865815 4.444627 19 C 6.855700 5.240294 5.255677 14.236504 3.867899 20 C 6.839809 4.733160 5.278852 13.590109 3.844845 21 C 6.058138 2.198942 1.324473 12.296465 3.606688 22 C 2.315172 6.471048 7.940652 7.774611 4.816448 23 C 7.399809 5.388299 5.502418 14.509305 4.332995 24 C 2.454826 6.710385 8.605243 5.395751 5.557496 25 C 6.398161 1.323693 1.353545 11.752682 4.127464 26 C 3.746104 7.844107 9.620884 4.833157 6.830048 27 C 2.830774 6.578272 8.656184 4.833733 5.641949 28 C 4.880664 8.714299 10.557611 3.511189 7.934390 29 C 4.216427 7.589456 9.682752 3.511438 6.933382 30 C 5.073957 8.604826 10.590758 2.591975 7.984583 31 C 6.468516 9.740768 11.732011 1.163403 9.303482 32 H 3.329301 4.966680 6.102428 10.940453 2.143384 33 H 2.968723 2.734496 4.159890 9.481098 2.160950 34 H 4.073027 3.303544 3.919835 11.137644 2.194401 35 H 2.799429 5.293302 7.178514 9.319621 2.833970 36 H 4.064474 5.510478 6.986910 11.066665 2.768335 37 H 3.257091 6.387253 7.988588 10.134669 3.502392 38 H 3.793038 1.917693 4.052204 9.744818 1.934180 39 H 5.279635 3.545860 4.959926 11.538304 2.710563 40 H 7.586497 6.078243 5.814405 15.074199 4.730544 41 H 7.581767 5.306427 5.862096 14.000439 4.714285 42 H 6.411692 3.228129 2.153186 12.902513 4.016873 43 H 3.359291 7.332830 8.684260 7.746476 5.836376 44 H 7.099465 2.103222 2.150451 11.912598 4.961053 45 H 4.111195 8.214987 9.827260 5.633539 7.107928 46 H 2.449447 5.890247 8.050037 5.652385 4.881754 47 H 5.847228 9.636947 11.397930 3.494361 8.904534 48 H 4.844671 7.767281 9.924227 3.495017 7.272334 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815233 4.491026 17 C 3.574689 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457005 5.914968 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834912 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175824 21 C 4.909983 2.534010 3.634319 6.129026 5.439158 22 C 3.914231 4.585996 6.197331 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942848 5.583392 7.054600 5.333738 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688992 8.337944 6.626006 4.732208 27 C 5.223898 5.877161 7.086933 5.359106 4.123814 28 C 7.366372 7.826518 9.445901 7.698092 5.979929 29 C 6.586787 7.142381 8.357135 6.633837 5.509511 30 C 7.548997 8.030329 9.460026 7.706650 6.310261 31 C 8.923410 9.354739 10.760554 9.011849 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133583 35 H 2.167495 4.190904 3.542929 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766806 3.870741 2.131098 3.653952 4.951717 40 H 5.147912 5.092850 3.427756 5.608227 6.468623 41 H 5.633715 5.711319 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943603 6.408221 5.626189 43 H 4.947976 5.465544 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036969 7.289507 6.982586 45 H 6.362580 6.835323 8.594928 6.947802 4.863973 46 H 4.570996 5.313857 6.256694 4.578299 3.716736 47 H 8.305868 8.710983 10.422558 8.681288 6.876334 48 H 7.049163 7.596701 8.616372 6.950458 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647960 6.826229 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782012 4.309089 6.827788 4.543891 4.997729 22 C 6.662681 7.301189 1.373790 8.015557 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925288 7.809832 1.470284 9.276086 9.178013 25 C 4.912314 4.342187 7.250767 5.585273 5.076639 26 C 9.127106 9.158261 2.511240 10.494063 10.524946 27 C 8.141645 7.607445 2.482774 9.440368 8.975643 28 C 10.326685 10.156570 3.780616 11.685559 11.535631 29 C 9.463123 8.776817 3.762801 10.745047 10.134838 30 C 10.483373 9.991460 4.273868 11.805607 11.364482 31 C 11.830067 11.210599 5.702421 13.137774 12.573773 32 H 2.737819 3.858821 4.307628 3.969750 4.826323 33 H 4.140020 4.492553 3.632054 5.471891 5.749144 34 H 2.893270 4.122076 4.798571 4.169403 5.116594 35 H 4.550988 3.846261 4.098337 5.569165 4.994362 36 H 3.348044 3.009737 5.347773 4.130044 3.849013 37 H 4.528149 4.636827 4.296968 5.490144 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715229 4.803177 7.102687 4.405641 5.371491 43 H 7.581468 8.341009 2.220580 8.923391 9.593666 44 H 5.798613 4.892381 7.953317 6.368241 5.533441 45 H 9.240202 9.540839 2.745885 10.611500 10.883343 46 H 7.392124 6.661559 2.670899 8.643577 8.015159 47 H 11.250884 11.180222 4.655769 12.619483 12.558925 48 H 9.811375 8.868655 4.630109 11.037412 10.191858 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078048 8.854812 0.000000 24 C 7.823609 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632884 7.947023 0.000000 26 C 8.830078 3.025597 11.106153 1.403782 9.024604 27 C 8.033531 3.778126 9.784108 1.403217 7.808547 28 C 9.876265 4.409582 12.213755 2.425957 9.857681 29 C 9.168138 4.960033 11.019556 2.426841 8.752753 30 C 10.034824 5.219181 12.180249 2.803777 9.738245 31 C 11.263737 6.624105 13.452006 4.232348 10.818125 32 H 4.950268 4.211275 4.844380 5.688427 6.038171 33 H 3.198200 3.824874 6.132031 4.663998 3.871290 34 H 2.646796 4.614959 5.108078 6.065495 4.137734 35 H 6.410642 4.871328 5.727630 4.901481 6.527760 36 H 6.153629 5.781522 4.316189 6.398554 6.582317 37 H 7.009716 4.634088 5.932933 5.355607 7.593207 38 H 3.677140 5.671154 5.124484 5.635213 3.138935 39 H 4.687772 7.285972 3.372922 7.434891 4.276764 40 H 5.058226 8.515224 2.162735 9.990022 6.336395 41 H 5.779355 9.439993 2.145526 9.850679 5.539502 42 H 1.081145 6.945166 5.175814 8.213242 3.150622 43 H 7.614987 1.080595 9.826206 2.948837 8.471461 44 H 3.136752 8.480567 6.223362 8.508576 1.081491 45 H 8.948299 2.727845 11.342776 2.165836 9.368863 46 H 7.467750 4.044524 8.888545 2.147345 7.142362 47 H 10.706125 5.068221 13.198767 3.408811 10.746315 48 H 9.523083 5.902198 11.179705 3.409988 8.887957 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078497 7.520847 8.394519 33 H 5.708897 5.020563 6.821936 6.255211 7.063150 34 H 7.066270 6.558251 8.293712 7.864099 8.652179 35 H 6.255148 4.669640 7.192834 5.859473 7.028257 36 H 7.706672 6.350829 8.763925 7.593302 8.719450 37 H 6.541375 5.516144 7.632998 6.771018 7.737956 38 H 6.935040 5.329283 7.797759 6.404595 7.571071 39 H 8.812807 7.054084 9.703378 8.131124 9.404822 40 H 11.149469 10.261997 12.389698 11.594121 12.599185 41 H 11.223882 9.516796 12.161597 10.598430 11.881928 42 H 9.152435 8.580827 10.278411 9.771142 10.565827 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583580 8.222338 10.304539 9.046074 10.061654 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382951 3.251869 0.000000 34 H 10.015370 2.606354 1.778875 0.000000 35 H 8.269198 3.059450 4.266353 4.749416 0.000000 36 H 9.998159 2.496823 4.716713 4.527015 1.776029 37 H 9.045583 2.473855 4.854830 4.877628 1.774130 38 H 8.740963 4.034335 2.601023 3.460933 3.492712 39 H 10.555318 4.319342 4.530199 4.581151 3.546234 40 H 13.958034 4.494154 6.149627 4.650794 6.438181 41 H 13.028373 5.806302 6.602089 6.116052 5.556436 42 H 11.840560 4.914943 3.580305 2.546705 6.846375 43 H 6.634978 5.143112 4.667223 5.397809 5.926895 44 H 11.044989 6.969110 4.766344 5.189957 7.122295 45 H 4.580832 6.844875 5.867850 7.052023 6.736315 46 H 4.596554 5.573832 4.583393 6.086176 3.783285 47 H 2.676188 8.956407 7.685636 9.113504 8.221652 48 H 2.676179 8.048936 6.776233 8.410536 6.060088 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171459 4.712192 2.412100 0.000000 40 H 4.931225 6.132756 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420184 7.187042 4.508447 5.357782 4.701723 43 H 6.815413 5.592392 6.667614 8.347278 9.354869 44 H 7.266353 8.338939 3.662965 4.661077 7.154616 45 H 8.031782 6.782172 7.433346 9.307406 11.178183 46 H 5.501037 4.869593 4.466205 6.052937 9.516954 47 H 9.758062 8.562476 8.810653 10.753765 13.285684 48 H 7.826479 7.161991 6.521025 8.117803 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485520 7.610392 0.000000 44 H 5.807101 4.167826 9.291381 0.000000 45 H 11.654817 9.148501 2.249663 10.009571 0.000000 46 H 8.508380 8.075552 4.798840 7.532944 4.298456 47 H 13.207279 11.061211 4.700575 11.198714 2.451503 48 H 10.550653 10.212716 6.348172 9.066508 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014341974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.70D-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 0.000000469 -0.000003112 -0.000002078 2 9 0.000000298 -0.000002323 -0.000000776 3 9 -0.000000175 0.000001414 -0.000000221 4 8 -0.000000204 0.000001490 0.000000615 5 7 0.000000001 -0.000001026 0.000002959 6 7 0.000000092 -0.000000210 -0.000001389 7 7 -0.000000205 0.000000338 0.000003800 8 7 -0.000000100 -0.000001104 0.000005245 9 7 -0.000000271 0.000002435 -0.000000032 10 6 -0.000000039 0.000000091 0.000000080 11 6 0.000000109 -0.000000392 -0.000001680 12 6 0.000000112 -0.000001330 0.000001310 13 6 -0.000000061 0.000000410 0.000000012 14 6 -0.000000025 0.000001100 -0.000002853 15 6 0.000000186 -0.000001098 -0.000001659 16 6 0.000000123 -0.000000768 -0.000000433 17 6 -0.000000230 0.000001988 0.000000365 18 6 0.000000203 -0.000001207 -0.000001455 19 6 0.000000091 -0.000000486 -0.000000485 20 6 -0.000000287 0.000002354 0.000000258 21 6 0.000000128 -0.000001931 0.000003832 22 6 0.000000400 -0.000002822 -0.000001864 23 6 -0.000000126 0.000001090 -0.000000129 24 6 0.000000081 -0.000000440 -0.000001175 25 6 -0.000000207 0.000000301 0.000005109 26 6 0.000000211 -0.000001357 -0.000001267 27 6 -0.000000116 0.000001227 -0.000000733 28 6 0.000000132 -0.000000607 -0.000001024 29 6 -0.000000200 0.000001974 -0.000000440 30 6 -0.000000079 0.000001055 -0.000000581 31 6 -0.000000266 0.000001794 -0.000000237 32 1 0.000000245 -0.000001349 -0.000002134 33 1 0.000000128 -0.000001501 0.000001437 34 1 0.000000276 -0.000002508 0.000000879 35 1 -0.000000156 0.000002070 -0.000002446 36 1 -0.000000078 0.000001577 -0.000002910 37 1 0.000000070 0.000000721 -0.000004100 38 1 -0.000000252 0.000001523 0.000001814 39 1 -0.000000384 0.000002949 0.000000649 40 1 0.000000203 -0.000001455 -0.000000827 41 1 -0.000000452 0.000003572 0.000000533 42 1 0.000000234 -0.000003038 0.000003432 43 1 0.000000529 -0.000003812 -0.000002017 44 1 -0.000000372 0.000001198 0.000006077 45 1 0.000000373 -0.000002644 -0.000001610 46 1 -0.000000212 0.000001928 -0.000000647 47 1 0.000000195 -0.000001337 -0.000001087 48 1 -0.000000393 0.000003258 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 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= -4.55D-13 DEPred=-2.05D-12 R= 2.22D-01 Trust test= 2.22D-01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.98416632D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930373D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 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3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000016 0.000004 NO Predicted change in Energy=-1.271561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714515 2.562698 2 9 0 -3.569188 -1.142764 1.731907 3 9 0 -7.010344 -1.112178 -1.438203 4 8 0 -0.873558 0.290270 -1.258482 5 7 0 -2.130712 2.040710 0.730748 6 7 0 1.550276 -1.017723 0.229859 7 7 0 -1.823374 2.743140 -0.382144 8 7 0 -3.484781 3.761557 0.751154 9 7 0 8.660959 0.929674 -1.670677 10 6 0 -1.561303 -0.209815 -0.138801 11 6 0 -0.886715 -1.562265 0.256173 12 6 0 -1.438144 0.801591 1.025630 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805311 -2.513698 -0.940737 15 6 0 0.478423 -1.383337 0.866206 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519363 -0.242481 -1.770090 18 6 0 2.652168 -0.968559 1.055226 19 6 0 -5.304170 -1.134882 0.170774 20 6 0 -4.851002 -0.456605 -2.113592 21 6 0 -3.122144 2.659644 1.390303 22 6 0 2.404217 -1.316041 2.361012 23 6 0 -5.722417 -0.899781 -1.130729 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665696 3.762725 -0.326429 26 6 0 5.113809 -0.522477 1.273535 27 6 0 4.033863 -0.212307 -0.863932 28 6 0 6.325762 -0.139209 0.723647 29 6 0 5.240870 0.172589 -1.425717 30 6 0 6.396817 0.211578 -0.633212 31 6 0 7.644690 0.607345 -1.205051 32 1 0 -1.527031 -2.012006 1.020952 33 1 0 -0.380153 1.026613 1.182500 34 1 0 -1.859324 0.401278 1.947618 35 1 0 -0.152186 -2.100516 -1.710751 36 1 0 -1.796841 -2.677962 -1.370246 37 1 0 -0.403921 -3.479712 -0.623561 38 1 0 -1.072261 1.245532 -1.315175 39 1 0 -2.815623 0.095722 -2.522176 40 1 0 -5.989075 -1.482686 0.934831 41 1 0 -5.210877 -0.286115 -3.121965 42 1 0 -3.535536 2.282939 2.315547 43 1 0 3.087329 -1.361053 3.197085 44 1 0 -2.680001 4.529055 -1.089421 45 1 0 5.080898 -0.791492 2.324007 46 1 0 3.135424 -0.244004 -1.469687 47 1 0 7.219375 -0.110118 1.337848 48 1 0 5.294580 0.443796 -2.474763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075916 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336730 8.722130 3.130651 4.811920 7 N 5.930665 4.755768 6.548542 2.772488 1.351441 8 N 7.156477 5.002136 6.401263 4.786120 2.189802 9 N 9.352683 12.862701 15.805472 9.564819 11.111319 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081850 6.380765 2.822739 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660117 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959273 3.843807 6.111071 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140504 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641547 11.141221 5.201009 6.619004 25 C 7.072798 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717184 12.437698 6.551353 7.703741 27 C 4.977178 8.087677 11.095678 4.948842 6.754338 28 C 6.077503 9.996687 13.545183 7.479539 8.732930 29 C 6.294682 9.450813 12.318402 6.117847 7.904457 30 C 6.767070 10.331955 13.496381 7.297637 8.827506 31 C 8.191640 11.723466 14.757409 8.524315 10.067787 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270990 3.895894 7.443248 2.596929 2.072904 34 H 3.416333 2.313921 6.347231 3.356059 2.059650 35 H 4.384977 4.944197 6.934365 2.537870 5.198580 36 H 4.784386 3.888625 5.443979 3.110522 5.176052 37 H 3.821410 4.585681 7.064961 3.851811 5.940625 38 H 5.208253 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819356 11.113542 6.186079 6.699460 44 H 8.005958 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677439 12.667090 7.032779 7.909940 46 H 4.909746 7.483969 10.182893 4.049938 6.147684 47 H 6.775522 10.845033 14.532567 8.508632 9.613468 48 H 7.118557 9.938794 12.446150 6.288787 8.243810 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717752 12.704480 0.000000 10 C 3.235822 2.974533 4.501509 10.399025 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588009 2.428959 3.609080 10.453630 1.547259 13 C 4.676164 3.424827 4.416699 11.841528 1.535095 14 C 3.026057 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702993 12.939793 2.577683 17 C 5.504728 3.703608 4.731827 12.236996 2.548759 18 C 1.377612 5.989425 7.754263 6.865815 4.444629 19 C 6.855702 5.240298 5.255676 14.236509 3.867899 20 C 6.839808 4.733162 5.278846 13.590108 3.844845 21 C 6.058149 2.198941 1.324473 12.296501 3.606686 22 C 2.315172 6.471042 7.940651 7.774611 4.816446 23 C 7.399809 5.388302 5.502415 14.509306 4.332995 24 C 2.454827 6.710394 8.605260 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752715 4.127465 26 C 3.746104 7.844108 9.620892 4.833157 6.830048 27 C 2.830774 6.578299 8.656218 4.833733 5.641959 28 C 4.880664 8.714306 10.557627 3.511189 7.934393 29 C 4.216428 7.589487 9.682790 3.511438 6.933393 30 C 5.073957 8.604846 10.590788 2.591975 7.984590 31 C 6.468516 9.740792 11.732046 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968735 2.734495 4.159890 9.481125 2.160950 34 H 4.073037 3.303544 3.919835 11.137667 2.194401 35 H 2.799425 5.293304 7.178513 9.319613 2.833969 36 H 4.064471 5.510481 6.986908 11.066657 2.768336 37 H 3.257085 6.387255 7.988586 10.134653 3.502392 38 H 3.793040 1.917694 4.052203 9.744830 1.934180 39 H 5.279633 3.545860 4.959920 11.538304 2.710562 40 H 7.586500 6.078247 5.814405 15.074205 4.730544 41 H 7.581765 5.306429 5.862090 14.000436 4.714285 42 H 6.411704 3.228129 2.153186 12.902550 4.016870 43 H 3.359291 7.332822 8.684258 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912631 4.961054 45 H 4.111195 8.214976 9.827256 5.633539 7.107925 46 H 2.449447 5.890285 8.050078 5.652385 4.881768 47 H 5.847228 9.636948 11.397940 3.494361 8.904535 48 H 4.844671 7.767323 9.924276 3.495017 7.272348 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942847 5.583404 7.054602 5.333734 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688998 8.337945 6.626005 4.732208 27 C 5.223898 5.877185 7.086939 5.359096 4.123814 28 C 7.366372 7.826528 9.445902 7.698089 5.979929 29 C 6.586787 7.142407 8.357142 6.633826 5.509511 30 C 7.548997 8.030348 9.460031 7.706643 6.310261 31 C 8.923410 9.354760 10.760559 9.011841 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462022 5.036970 7.289509 6.982585 45 H 6.362580 6.835320 8.594926 6.947805 4.863973 46 H 4.570996 5.313887 6.256702 4.578284 3.716736 47 H 8.305868 8.710990 10.422558 8.681287 6.876334 48 H 7.049163 7.596732 8.616381 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309083 6.827797 4.543888 4.997724 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276089 9.178011 25 C 4.912316 4.342186 7.250772 5.585276 5.076638 26 C 9.127109 9.158259 2.511240 10.494065 10.524943 27 C 8.141652 7.607447 2.482774 9.440372 8.975643 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463130 8.776819 3.762801 10.745052 10.134838 30 C 10.483379 9.991460 4.273868 11.805611 11.364481 31 C 11.830073 11.210600 5.702421 13.137779 12.573773 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632063 5.471892 5.749144 34 H 2.893271 4.122076 4.798581 4.169404 5.116594 35 H 4.550983 3.846257 4.098336 5.569158 4.994357 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296964 5.490140 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803169 7.102699 4.405635 5.371483 43 H 7.581471 8.341007 2.220580 8.923394 9.593665 44 H 5.798616 4.892381 7.953320 6.368244 5.533442 45 H 9.240203 9.540834 2.745885 10.611501 10.883339 46 H 7.392132 6.661564 2.670899 8.643583 8.015161 47 H 11.250887 11.180219 4.655769 12.619485 12.558922 48 H 9.811383 8.868660 4.630109 11.037418 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823626 2.538609 9.812087 0.000000 25 C 2.091004 7.662913 5.632886 7.947035 0.000000 26 C 8.830088 3.025596 11.106153 1.403782 9.024607 27 C 8.033562 3.778126 9.784110 1.403217 7.808578 28 C 9.876282 4.409581 12.213755 2.425957 9.857691 29 C 9.168174 4.960033 11.019558 2.426841 8.752788 30 C 10.034853 5.219181 12.180250 2.803777 9.738270 31 C 11.263770 6.624105 13.452007 4.232348 10.818154 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664014 3.871289 34 H 2.646797 4.614962 5.108078 6.065509 4.137735 35 H 6.410640 4.871329 5.727623 4.901477 6.527761 36 H 6.153625 5.781523 4.316184 6.398550 6.582318 37 H 7.009714 4.634090 5.932930 5.355599 7.593208 38 H 3.677139 5.671147 5.124485 5.635215 3.138935 39 H 4.687766 7.285968 3.372922 7.434889 4.276762 40 H 5.058225 8.515228 2.162735 9.990026 6.336399 41 H 5.779348 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945171 5.175807 8.213261 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471455 44 H 3.136753 8.480561 6.223364 8.508586 1.081491 45 H 8.948298 2.727845 11.342775 2.165836 9.368853 46 H 7.467789 4.044524 8.888548 2.147345 7.142402 47 H 10.706137 5.068221 13.198767 3.408811 10.746319 48 H 9.523128 5.902198 11.179707 3.409988 8.888005 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708904 5.020592 6.821949 6.255242 7.063173 34 H 7.066279 6.558274 8.293725 7.864124 8.652199 35 H 6.255148 4.669630 7.192832 5.859463 7.028251 36 H 7.706671 6.350821 8.763923 7.593293 8.719444 37 H 6.541373 5.516126 7.632992 6.770999 7.737943 38 H 6.935036 5.329298 7.797759 6.404611 7.571080 39 H 8.812802 7.054085 9.703374 8.131126 9.404821 40 H 11.149473 10.262002 12.389703 11.594127 12.599190 41 H 11.223877 9.516795 12.161593 10.598428 11.881925 42 H 9.152448 8.580859 10.278431 9.771179 10.565858 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583580 8.222368 10.304546 9.046109 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382976 3.251866 0.000000 34 H 10.015392 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266357 4.749417 0.000000 36 H 9.998152 2.496823 4.716715 4.527013 1.776029 37 H 9.045568 2.473855 4.854832 4.877627 1.774130 38 H 8.740974 4.034335 2.601022 3.460932 3.492714 39 H 10.555317 4.319346 4.530198 4.581150 3.546233 40 H 13.958039 4.494155 6.149628 4.650795 6.438174 41 H 13.028370 5.806306 6.602088 6.116052 5.556431 42 H 11.840594 4.914939 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667219 5.397811 5.926897 44 H 11.045018 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867846 7.052025 6.736318 46 H 4.596554 5.573831 4.583431 6.086203 3.783269 47 H 2.676188 8.956407 7.685644 9.113514 8.221652 48 H 2.676179 8.048935 6.776271 8.410565 6.060074 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508445 5.357775 4.701719 43 H 6.815415 5.592394 6.667605 8.347274 9.354875 44 H 7.266356 8.338940 3.662966 4.661075 7.154620 45 H 8.031785 6.782177 7.433335 9.307399 11.178186 46 H 5.501025 4.869569 4.466229 6.052942 9.516959 47 H 9.758061 8.562473 8.810650 10.753760 13.285688 48 H 7.826467 7.161968 6.521049 8.117807 11.943932 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807101 4.167826 9.291372 0.000000 45 H 11.654812 9.148504 2.249662 10.009558 0.000000 46 H 8.508380 8.075589 4.798840 7.532985 4.298456 47 H 13.207274 11.061227 4.700575 11.198715 2.451503 48 H 10.550652 10.212760 6.348173 9.066557 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011193496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3419 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3074 374. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000469 -0.000003168 -0.000002128 2 9 0.000000331 -0.000002318 -0.000000697 3 9 -0.000000165 0.000001419 -0.000000215 4 8 -0.000000200 0.000001496 0.000000578 5 7 -0.000000085 -0.000000909 0.000002970 6 7 0.000000133 -0.000000260 -0.000001372 7 7 -0.000000140 0.000000295 0.000003759 8 7 -0.000000095 -0.000001114 0.000005378 9 7 -0.000000316 0.000002425 -0.000000010 10 6 -0.000000026 0.000000039 0.000000150 11 6 0.000000041 -0.000000343 -0.000001722 12 6 0.000000089 -0.000001334 0.000001310 13 6 -0.000000077 0.000000415 -0.000000043 14 6 -0.000000025 0.000001076 -0.000002873 15 6 0.000000185 -0.000001040 -0.000001609 16 6 0.000000088 -0.000000763 -0.000000519 17 6 -0.000000207 0.000001982 0.000000401 18 6 0.000000146 -0.000001198 -0.000001412 19 6 0.000000078 -0.000000474 -0.000000502 20 6 -0.000000311 0.000002339 0.000000269 21 6 0.000000153 -0.000001976 0.000003838 22 6 0.000000427 -0.000002817 -0.000001852 23 6 -0.000000116 0.000001102 -0.000000112 24 6 0.000000110 -0.000000451 -0.000001167 25 6 -0.000000187 0.000000211 0.000005058 26 6 0.000000244 -0.000001351 -0.000001285 27 6 -0.000000124 0.000001239 -0.000000799 28 6 0.000000085 -0.000000633 -0.000000985 29 6 -0.000000226 0.000001968 -0.000000407 30 6 -0.000000092 0.000001070 -0.000000588 31 6 -0.000000189 0.000001821 -0.000000278 32 1 0.000000258 -0.000001366 -0.000002118 33 1 0.000000115 -0.000001495 0.000001429 34 1 0.000000275 -0.000002492 0.000000867 35 1 -0.000000158 0.000002074 -0.000002433 36 1 -0.000000070 0.000001576 -0.000002907 37 1 0.000000070 0.000000719 -0.000004104 38 1 -0.000000239 0.000001562 0.000001778 39 1 -0.000000380 0.000002933 0.000000646 40 1 0.000000211 -0.000001447 -0.000000822 41 1 -0.000000456 0.000003571 0.000000517 42 1 0.000000236 -0.000002994 0.000003425 43 1 0.000000537 -0.000003807 -0.000002031 44 1 -0.000000386 0.000001207 0.000006063 45 1 0.000000379 -0.000002669 -0.000001596 46 1 -0.000000199 0.000001941 -0.000000634 47 1 0.000000205 -0.000001346 -0.000001081 48 1 -0.000000393 0.000003287 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000028 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= 1.18D-11 DEPred=-1.27D-12 R=-9.30D+00 Trust test=-9.30D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.78372778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04552 0.95448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -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 0.000008 0.000004 NO Predicted change in Energy=-4.550106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714516 2.562700 2 9 0 -3.569188 -1.142761 1.731909 3 9 0 -7.010344 -1.112178 -1.438201 4 8 0 -0.873558 0.290267 -1.258483 5 7 0 -2.130710 2.040710 0.730744 6 7 0 1.550275 -1.017724 0.229861 7 7 0 -1.823372 2.743139 -0.382149 8 7 0 -3.484777 3.761558 0.751147 9 7 0 8.660956 0.929682 -1.670676 10 6 0 -1.561302 -0.209817 -0.138801 11 6 0 -0.886715 -1.562266 0.256175 12 6 0 -1.438143 0.801591 1.025628 13 6 0 -3.038210 -0.457604 -0.476236 14 6 0 -0.805312 -2.513701 -0.940734 15 6 0 0.478423 -1.383338 0.866208 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519363 -0.242484 -1.770090 18 6 0 2.652167 -0.968560 1.055227 19 6 0 -5.304170 -1.134881 0.170776 20 6 0 -4.851003 -0.456608 -2.113591 21 6 0 -3.122141 2.659647 1.390298 22 6 0 2.404218 -1.316043 2.361013 23 6 0 -5.722418 -0.899782 -1.130727 24 6 0 3.948875 -0.565543 0.491436 25 6 0 -2.665694 3.762724 -0.326436 26 6 0 5.113811 -0.522491 1.273533 27 6 0 4.033859 -0.212292 -0.863927 28 6 0 6.325764 -0.139221 0.723644 29 6 0 5.240865 0.172606 -1.425712 30 6 0 6.396815 0.211582 -0.633211 31 6 0 7.644687 0.607351 -1.205049 32 1 0 -1.527031 -2.012006 1.020955 33 1 0 -0.380152 1.026613 1.182497 34 1 0 -1.859323 0.401281 1.947617 35 1 0 -0.152187 -2.100520 -1.710748 36 1 0 -1.796842 -2.677965 -1.370243 37 1 0 -0.403923 -3.479715 -0.623556 38 1 0 -1.072260 1.245528 -1.315178 39 1 0 -2.815623 0.095717 -2.522177 40 1 0 -5.989075 -1.482682 0.934834 41 1 0 -5.210877 -0.286119 -3.121965 42 1 0 -3.535533 2.282944 2.315543 43 1 0 3.087329 -1.361054 3.197086 44 1 0 -2.679998 4.529052 -1.089429 45 1 0 5.080903 -0.791519 2.324001 46 1 0 3.135417 -0.243979 -1.469679 47 1 0 7.219380 -0.110141 1.337843 48 1 0 5.294572 0.443825 -2.474755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075919 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336730 8.722130 3.130651 4.811918 7 N 5.930667 4.755768 6.548541 2.772488 1.351441 8 N 7.156480 5.002136 6.401264 4.786120 2.189802 9 N 9.352683 12.862699 15.805470 9.564817 11.111313 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081851 6.380765 2.822739 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660117 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959275 3.843807 6.111072 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140505 5.872916 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641546 11.141221 5.201009 6.619002 25 C 7.072800 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717185 12.437700 6.551356 7.703747 27 C 4.977178 8.087673 11.095675 4.948836 6.754326 28 C 6.077503 9.996687 13.545184 7.479540 8.732933 29 C 6.294682 9.450809 12.318399 6.117841 7.904445 30 C 6.767070 10.331953 13.496380 7.297635 8.827501 31 C 8.191640 11.723464 14.757408 8.524312 10.067781 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270993 3.895894 7.443248 2.596929 2.072904 34 H 3.416335 2.313921 6.347231 3.356059 2.059650 35 H 4.384976 4.944198 6.934366 2.537869 5.198580 36 H 4.784385 3.888625 5.443979 3.110521 5.176052 37 H 3.821409 4.585682 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866811 3.475229 6.139361 4.881653 2.131617 43 H 2.446111 6.819356 11.113542 6.186080 6.699461 44 H 8.005961 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677443 12.667093 7.032784 7.909953 46 H 4.909745 7.483963 10.182889 4.049927 6.147664 47 H 6.775522 10.845035 14.532568 8.508635 9.613476 48 H 7.118557 9.938789 12.446146 6.288778 8.243791 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717745 12.704471 0.000000 10 C 3.235821 2.974532 4.501509 10.399022 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588007 2.428959 3.609080 10.453625 1.547259 13 C 4.676163 3.424827 4.416699 11.841526 1.535095 14 C 3.026058 5.383570 7.029998 10.099501 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702994 12.939791 2.577683 17 C 5.504728 3.703607 4.731827 12.236994 2.548759 18 C 1.377612 5.989425 7.754262 6.865815 4.444629 19 C 6.855701 5.240297 5.255677 14.236507 3.867899 20 C 6.839808 4.733161 5.278847 13.590107 3.844845 21 C 6.058147 2.198941 1.324473 12.296493 3.606687 22 C 2.315172 6.471044 7.940653 7.774611 4.816446 23 C 7.399809 5.388302 5.502416 14.509305 4.332995 24 C 2.454826 6.710392 8.605257 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752706 4.127465 26 C 3.746104 7.844114 9.620898 4.833157 6.830050 27 C 2.830774 6.578285 8.656203 4.833733 5.641954 28 C 4.880664 8.714310 10.557630 3.511189 7.934394 29 C 4.216427 7.589473 9.682775 3.511438 6.933388 30 C 5.073957 8.604841 10.590781 2.591975 7.984588 31 C 6.468516 9.740785 11.732038 1.163403 9.303488 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968733 2.734495 4.159890 9.481119 2.160950 34 H 4.073036 3.303544 3.919835 11.137663 2.194401 35 H 2.799426 5.293304 7.178513 9.319614 2.833969 36 H 4.064471 5.510481 6.986908 11.066658 2.768336 37 H 3.257086 6.387254 7.988587 10.134657 3.502392 38 H 3.793039 1.917693 4.052203 9.744826 1.934180 39 H 5.279633 3.545859 4.959920 11.538302 2.710562 40 H 7.586499 6.078247 5.814405 15.074203 4.730544 41 H 7.581765 5.306428 5.862091 14.000435 4.714285 42 H 6.411702 3.228129 2.153186 12.902543 4.016871 43 H 3.359291 7.332824 8.684259 7.746476 5.836374 44 H 7.099469 2.103222 2.150451 11.912622 4.961054 45 H 4.111195 8.214990 9.827271 5.633539 7.107929 46 H 2.449447 5.890262 8.050054 5.652385 4.881760 47 H 5.847228 9.636957 11.397949 3.494361 8.904537 48 H 4.844671 7.767302 9.924252 3.495017 7.272341 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583403 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689002 8.337946 6.626002 4.732208 27 C 5.223898 5.877175 7.086935 5.359100 4.123814 28 C 7.366372 7.826530 9.445903 7.698087 5.979929 29 C 6.586787 7.142397 8.357138 6.633830 5.509511 30 C 7.548997 8.030344 9.460029 7.706644 6.310261 31 C 8.923410 9.354756 10.760557 9.011843 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835330 8.594930 6.947800 4.863973 46 H 4.570996 5.313871 6.256695 4.578293 3.716736 47 H 8.305868 8.710995 10.422560 8.681283 6.876334 48 H 7.049163 7.596719 8.616375 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309084 6.827796 4.543889 4.997724 22 C 6.662684 7.301188 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809830 1.470284 9.276089 9.178011 25 C 4.912316 4.342186 7.250771 5.585276 5.076638 26 C 9.127110 9.158260 2.511239 10.494066 10.524945 27 C 8.141648 7.607444 2.482774 9.440369 8.975640 28 C 10.326690 10.156569 3.780616 11.685563 11.535629 29 C 9.463127 8.776816 3.762801 10.745049 10.134835 30 C 10.483377 9.991459 4.273868 11.805610 11.364480 31 C 11.830071 11.210598 5.702421 13.137777 12.573771 32 H 2.737820 3.858824 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893271 4.122076 4.798580 4.169404 5.116594 35 H 4.550983 3.846257 4.098336 5.569159 4.994357 36 H 3.348038 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296964 5.490140 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715225 4.803170 7.102698 4.405636 5.371483 43 H 7.581471 8.341008 2.220580 8.923394 9.593666 44 H 5.798616 4.892381 7.953319 6.368244 5.533442 45 H 9.240206 9.540838 2.745885 10.611504 10.883342 46 H 7.392127 6.661557 2.670899 8.643578 8.015157 47 H 11.250889 11.180221 4.655769 12.619487 12.558924 48 H 9.811378 8.868654 4.630109 11.037413 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823623 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632886 7.947033 0.000000 26 C 8.830093 3.025597 11.106154 1.403782 9.024614 27 C 8.033549 3.778126 9.784107 1.403217 7.808563 28 C 9.876285 4.409582 12.213755 2.425957 9.857695 29 C 9.168160 4.960033 11.019555 2.426841 8.752772 30 C 10.034847 5.219181 12.180248 2.803777 9.738264 31 C 11.263763 6.624105 13.452006 4.232348 10.818147 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664011 3.871289 34 H 2.646797 4.614962 5.108078 6.065507 4.137735 35 H 6.410640 4.871329 5.727623 4.901477 6.527761 36 H 6.153626 5.781523 4.316184 6.398550 6.582318 37 H 7.009714 4.634089 5.932931 5.355600 7.593208 38 H 3.677138 5.671148 5.124485 5.635213 3.138935 39 H 4.687766 7.285969 3.372922 7.434888 4.276762 40 H 5.058226 8.515228 2.162735 9.990025 6.336399 41 H 5.779349 9.439992 2.145526 9.850676 5.539501 42 H 1.081145 6.945172 5.175807 8.213258 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471456 44 H 3.136753 8.480562 6.223364 8.508584 1.081491 45 H 8.948312 2.727845 11.342777 2.165836 9.368869 46 H 7.467768 4.044524 8.888543 2.147345 7.142378 47 H 10.706145 5.068221 13.198768 3.408811 10.746329 48 H 9.523108 5.902198 11.179703 3.409988 8.887981 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708909 5.020581 6.821951 6.255231 7.063169 34 H 7.066282 6.558266 8.293727 7.864116 8.652195 35 H 6.255145 4.669634 7.192830 5.859467 7.028252 36 H 7.706669 6.350825 8.763921 7.593297 8.719445 37 H 6.541369 5.516134 7.632989 6.771006 7.737945 38 H 6.935040 5.329289 7.797761 6.404602 7.571077 39 H 8.812804 7.054081 9.703376 8.131122 9.404819 40 H 11.149473 10.262000 12.389703 11.594124 12.599189 41 H 11.223879 9.516792 12.161594 10.598425 11.881924 42 H 9.152454 8.580847 10.278434 9.771166 10.565852 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583587 8.222352 10.304551 9.046092 10.061671 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382971 3.251866 0.000000 34 H 10.015388 2.606352 1.778875 0.000000 35 H 8.269192 3.059450 4.266357 4.749417 0.000000 36 H 9.998153 2.496823 4.716714 4.527013 1.776029 37 H 9.045571 2.473855 4.854831 4.877627 1.774130 38 H 8.740971 4.034335 2.601022 3.460932 3.492714 39 H 10.555315 4.319345 4.530198 4.581150 3.546233 40 H 13.958038 4.494155 6.149628 4.650795 6.438175 41 H 13.028369 5.806306 6.602088 6.116052 5.556432 42 H 11.840588 4.914940 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667220 5.397811 5.926897 44 H 11.045010 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867858 7.052033 6.736313 46 H 4.596554 5.573832 4.583412 6.086190 3.783278 47 H 2.676188 8.956406 7.685650 9.113519 8.221648 48 H 2.676179 8.048936 6.776255 8.410553 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508445 5.357776 4.701719 43 H 6.815414 5.592394 6.667606 8.347274 9.354875 44 H 7.266356 8.338939 3.662965 4.661075 7.154620 45 H 8.031780 6.782168 7.433343 9.307403 11.178188 46 H 5.501032 4.869583 4.466212 6.052935 9.516955 47 H 9.758058 8.562467 8.810655 10.753762 13.285690 48 H 7.826473 7.161979 6.521035 8.117801 11.943928 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807101 4.167826 9.291374 0.000000 45 H 11.654815 9.148517 2.249663 10.009574 0.000000 46 H 8.508375 8.075570 4.798840 7.532959 4.298456 47 H 13.207276 11.061234 4.700575 11.198725 2.451503 48 H 10.550648 10.212741 6.348172 9.066531 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012099359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2993. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000441 -0.000003169 -0.000002157 2 9 0.000000324 -0.000002319 -0.000000734 3 9 -0.000000140 0.000001417 -0.000000210 4 8 -0.000000192 0.000001469 0.000000586 5 7 -0.000000005 -0.000001032 0.000002978 6 7 0.000000055 -0.000000290 -0.000001343 7 7 -0.000000088 0.000000382 0.000003675 8 7 0.000000005 -0.000001164 0.000005267 9 7 -0.000000304 0.000002426 -0.000000016 10 6 0.000000023 0.000000036 0.000000095 11 6 0.000000099 -0.000000359 -0.000001663 12 6 0.000000127 -0.000001381 0.000001305 13 6 -0.000000043 0.000000437 -0.000000020 14 6 -0.000000021 0.000001076 -0.000002862 15 6 0.000000194 -0.000001022 -0.000001633 16 6 0.000000070 -0.000000793 -0.000000402 17 6 -0.000000264 0.000001992 0.000000317 18 6 0.000000187 -0.000001188 -0.000001467 19 6 0.000000079 -0.000000479 -0.000000505 20 6 -0.000000316 0.000002337 0.000000287 21 6 0.000000003 -0.000001795 0.000003835 22 6 0.000000417 -0.000002805 -0.000001830 23 6 -0.000000125 0.000001109 -0.000000164 24 6 0.000000115 -0.000000449 -0.000001157 25 6 -0.000000320 0.000000239 0.000005202 26 6 0.000000246 -0.000001339 -0.000001284 27 6 -0.000000114 0.000001238 -0.000000804 28 6 0.000000084 -0.000000622 -0.000000993 29 6 -0.000000204 0.000001956 -0.000000411 30 6 -0.000000085 0.000001061 -0.000000596 31 6 -0.000000227 0.000001812 -0.000000259 32 1 0.000000246 -0.000001354 -0.000002132 33 1 0.000000120 -0.000001489 0.000001429 34 1 0.000000254 -0.000002502 0.000000894 35 1 -0.000000157 0.000002075 -0.000002442 36 1 -0.000000077 0.000001574 -0.000002911 37 1 0.000000065 0.000000730 -0.000004108 38 1 -0.000000259 0.000001573 0.000001793 39 1 -0.000000373 0.000002945 0.000000653 40 1 0.000000211 -0.000001455 -0.000000821 41 1 -0.000000448 0.000003573 0.000000534 42 1 0.000000236 -0.000003031 0.000003441 43 1 0.000000546 -0.000003806 -0.000002007 44 1 -0.000000364 0.000001174 0.000006082 45 1 0.000000380 -0.000002636 -0.000001593 46 1 -0.000000203 0.000001918 -0.000000641 47 1 0.000000197 -0.000001325 -0.000001077 48 1 -0.000000391 0.000003257 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 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= 2.64D-11 DEPred=-4.55D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.44682905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59752 0.40248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 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2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 -0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14024 -0.00000 0.00000 -0.00000 0.00000 3.14024 D5 -2.80458 0.00000 -0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D102 0.00233 -0.00000 -0.00000 0.00000 -0.00000 0.00233 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000006 0.000004 NO Predicted change in Energy=-5.873774D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714526 2.562695 2 9 0 -3.569185 -1.142756 1.731911 3 9 0 -7.010348 -1.112174 -1.438192 4 8 0 -0.873559 0.290264 -1.258488 5 7 0 -2.130706 2.040710 0.730742 6 7 0 1.550274 -1.017726 0.229859 7 7 0 -1.823370 2.743136 -0.382154 8 7 0 -3.484770 3.761560 0.751148 9 7 0 8.660954 0.929692 -1.670669 10 6 0 -1.561302 -0.209818 -0.138804 11 6 0 -0.886716 -1.562269 0.256171 12 6 0 -1.438139 0.801590 1.025624 13 6 0 -3.038211 -0.457604 -0.476237 14 6 0 -0.805313 -2.513703 -0.940738 15 6 0 0.478422 -1.383342 0.866205 16 6 0 -3.968980 -0.907487 0.461859 17 6 0 -3.519366 -0.242486 -1.770089 18 6 0 2.652166 -0.968564 1.055226 19 6 0 -5.304171 -1.134876 0.170782 20 6 0 -4.851006 -0.456608 -2.113588 21 6 0 -3.122134 2.659649 1.390299 22 6 0 2.404216 -1.316051 2.361011 23 6 0 -5.722420 -0.899779 -1.130721 24 6 0 3.948874 -0.565544 0.491437 25 6 0 -2.665691 3.762722 -0.326439 26 6 0 5.113808 -0.522486 1.273536 27 6 0 4.033859 -0.212295 -0.863927 28 6 0 6.325761 -0.139214 0.723649 29 6 0 5.240865 0.172606 -1.425710 30 6 0 6.396814 0.211587 -0.633207 31 6 0 7.644686 0.607359 -1.205044 32 1 0 -1.527033 -2.012008 1.020951 33 1 0 -0.380147 1.026611 1.182491 34 1 0 -1.859318 0.401280 1.947614 35 1 0 -0.152187 -2.100522 -1.710752 36 1 0 -1.796844 -2.677966 -1.370247 37 1 0 -0.403925 -3.479717 -0.623561 38 1 0 -1.072261 1.245525 -1.315183 39 1 0 -2.815627 0.095714 -2.522178 40 1 0 -5.989074 -1.482676 0.934842 41 1 0 -5.210883 -0.286120 -3.121961 42 1 0 -3.535523 2.282947 2.315545 43 1 0 3.087328 -1.361065 3.197084 44 1 0 -2.679997 4.529050 -1.089433 45 1 0 5.080899 -0.791512 2.324005 46 1 0 3.135419 -0.243986 -1.469681 47 1 0 7.219375 -0.110130 1.337849 48 1 0 5.294574 0.443823 -2.474754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075922 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336727 8.722131 3.130652 4.811915 7 N 5.930672 4.755765 6.548539 2.772488 1.351441 8 N 7.156482 5.002133 6.401264 4.786121 2.189802 9 N 9.352683 12.862694 15.805473 9.564816 11.111303 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672597 2.969963 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081854 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259413 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400984 5.660113 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661206 21 C 5.959277 3.843805 6.111073 4.205490 1.342025 22 C 1.711993 6.008937 10.154286 5.140509 5.872916 23 C 7.497788 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641542 11.141222 5.201010 6.618997 25 C 7.072805 5.396001 6.623945 4.017265 2.090255 26 C 4.702403 8.717179 12.437699 6.551357 7.703738 27 C 4.977178 8.087671 11.095678 4.948838 6.754322 28 C 6.077503 9.996682 13.545184 7.479541 8.732923 29 C 6.294682 9.450806 12.318402 6.117842 7.904439 30 C 6.767070 10.331948 13.496382 7.297636 8.827493 31 C 8.191640 11.723460 14.757410 8.524312 10.067772 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.270999 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347231 3.356059 2.059650 35 H 4.384974 4.944200 6.934370 2.537868 5.198579 36 H 4.784383 3.888631 5.443983 3.110519 5.176052 37 H 3.821406 4.585685 7.064963 3.851811 5.940625 38 H 5.208259 4.606876 6.390208 0.977354 2.436890 39 H 6.469724 4.494322 4.497744 2.325164 3.851443 40 H 6.938231 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866811 3.475228 6.139365 4.881654 2.131617 43 H 2.446111 6.819351 11.113540 6.186083 6.699462 44 H 8.005966 6.396876 7.120181 4.610760 3.131548 45 H 4.433125 8.677436 12.667091 7.032785 7.909944 46 H 4.909745 7.483962 10.182894 4.049930 6.147663 47 H 6.775522 10.845028 14.532567 8.508635 9.613465 48 H 7.118557 9.938787 12.446151 6.288779 8.243787 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613555 10.717738 12.704460 0.000000 10 C 3.235820 2.974532 4.501510 10.399020 0.000000 11 C 2.497227 4.452111 5.944580 10.053884 1.562112 12 C 3.588003 2.428959 3.609080 10.453616 1.547259 13 C 4.676163 3.424826 4.416699 11.841525 1.535095 14 C 3.026060 5.383569 7.029999 10.099504 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317759 4.702992 12.939789 2.577683 17 C 5.504729 3.703607 4.731829 12.236997 2.548759 18 C 1.377612 5.989425 7.754258 6.865815 4.444628 19 C 6.855701 5.240295 5.255676 14.236506 3.867899 20 C 6.839809 4.733160 5.278849 13.590110 3.844845 21 C 6.058143 2.198942 1.324473 12.296481 3.606687 22 C 2.315172 6.471046 7.940652 7.774611 4.816447 23 C 7.399809 5.388300 5.502416 14.509306 4.332995 24 C 2.454826 6.710390 8.605251 5.395751 5.557498 25 C 6.398165 1.323693 1.353545 11.752698 4.127464 26 C 3.746104 7.844109 9.620888 4.833157 6.830048 27 C 2.830774 6.578284 8.656199 4.833733 5.641953 28 C 4.880664 8.714303 10.557619 3.511189 7.934392 29 C 4.216428 7.589471 9.682769 3.511438 6.933387 30 C 5.073957 8.604836 10.590772 2.591975 7.984586 31 C 6.468516 9.740779 11.732027 1.163403 9.303486 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968728 2.734495 4.159890 9.481109 2.160950 34 H 4.073031 3.303543 3.919835 11.137653 2.194402 35 H 2.799427 5.293303 7.178514 9.319617 2.833969 36 H 4.064472 5.510479 6.986909 11.066661 2.768336 37 H 3.257088 6.387254 7.988587 10.134662 3.502392 38 H 3.793040 1.917694 4.052204 9.744824 1.934180 39 H 5.279635 3.545860 4.959923 11.538306 2.710563 40 H 7.586498 6.078244 5.814403 15.074201 4.730544 41 H 7.581767 5.306428 5.862094 14.000440 4.714285 42 H 6.411697 3.228129 2.153186 12.902529 4.016872 43 H 3.359291 7.332828 8.684259 7.746476 5.836375 44 H 7.099468 2.103222 2.150451 11.912615 4.961053 45 H 4.111195 8.214984 9.827259 5.633539 7.107927 46 H 2.449447 5.890264 8.050055 5.652385 4.881760 47 H 5.847228 9.636949 11.397935 3.494361 8.904535 48 H 4.844671 7.767300 9.924248 3.495017 7.272340 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638353 1.397083 3.634877 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583397 7.054601 5.333737 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688995 8.337945 6.626005 4.732209 27 C 5.223898 5.877171 7.086936 5.359101 4.123814 28 C 7.366372 7.826522 9.445902 7.698090 5.979929 29 C 6.586787 7.142392 8.357139 6.633832 5.509511 30 C 7.548997 8.030337 9.460029 7.706647 6.310261 31 C 8.923410 9.354748 10.760557 9.011846 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751535 39 H 3.766806 3.870740 2.131098 3.653952 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943601 6.408219 5.626190 43 H 4.947976 5.465543 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835322 8.594928 6.947804 4.863973 46 H 4.570996 5.313869 6.256698 4.578293 3.716736 47 H 8.305868 8.710986 10.422558 8.681287 6.876334 48 H 7.049163 7.596714 8.616376 6.950452 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425644 0.000000 21 C 3.782010 4.309087 6.827792 4.543889 4.997727 22 C 6.662682 7.301189 1.373790 8.015557 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809832 1.470284 9.276088 9.178013 25 C 4.912314 4.342186 7.250770 5.585273 5.076638 26 C 9.127107 9.158261 2.511240 10.494064 10.524945 27 C 8.141648 7.607447 2.482774 9.440370 8.975644 28 C 10.326687 10.156570 3.780616 11.685560 11.535631 29 C 9.463126 8.776819 3.762801 10.745049 10.134839 30 C 10.483376 9.991461 4.273868 11.805609 11.364483 31 C 11.830069 11.210600 5.702421 13.137776 12.573774 32 H 2.737820 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632058 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846260 4.098337 5.569163 4.994360 36 H 3.348042 3.009737 5.347772 4.130041 3.849013 37 H 4.528148 4.636827 4.296966 5.490143 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715226 4.803174 7.102691 4.405638 5.371488 43 H 7.581468 8.341009 2.220580 8.923391 9.593666 44 H 5.798613 4.892381 7.953319 6.368241 5.533440 45 H 9.240202 9.540838 2.745885 10.611500 10.883342 46 H 7.392128 6.661562 2.670899 8.643580 8.015161 47 H 11.250885 11.180222 4.655769 12.619483 12.558924 48 H 9.811379 8.868658 4.630109 11.037415 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823616 2.538609 9.812087 0.000000 25 C 2.091004 7.662916 5.632884 7.947030 0.000000 26 C 8.830082 3.025597 11.106153 1.403782 9.024607 27 C 8.033544 3.778126 9.784110 1.403217 7.808561 28 C 9.876273 4.409582 12.213755 2.425957 9.857687 29 C 9.168154 4.960033 11.019558 2.426841 8.752769 30 C 10.034836 5.219181 12.180250 2.803777 9.738257 31 C 11.263751 6.624105 13.452007 4.232348 10.818139 32 H 4.950266 4.211275 4.844380 5.688427 6.038171 33 H 3.198200 3.824873 6.132031 4.664004 3.871290 34 H 2.646796 4.614959 5.108078 6.065500 4.137734 35 H 6.410641 4.871329 5.727628 4.901479 6.527760 36 H 6.153628 5.781522 4.316187 6.398552 6.582317 37 H 7.009715 4.634089 5.932932 5.355604 7.593207 38 H 3.677140 5.671152 5.124484 5.635215 3.138935 39 H 4.687769 7.285971 3.372922 7.434891 4.276763 40 H 5.058225 8.515225 2.162735 9.990023 6.336395 41 H 5.779352 9.439993 2.145526 9.850679 5.539501 42 H 1.081145 6.945168 5.175811 8.213249 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471459 44 H 3.136752 8.480566 6.223361 8.508582 1.081491 45 H 8.948299 2.727845 11.342775 2.165836 9.368861 46 H 7.467767 4.044524 8.888547 2.147345 7.142380 47 H 10.706131 5.068221 13.198767 3.408811 10.746319 48 H 9.523102 5.902198 11.179707 3.409988 8.887978 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708900 5.020574 6.821941 6.255223 7.063159 34 H 7.066273 6.558260 8.293717 7.864109 8.652186 35 H 6.255148 4.669636 7.192833 5.859469 7.028254 36 H 7.706672 6.350826 8.763924 7.593298 8.719447 37 H 6.541374 5.516136 7.632995 6.771009 7.737950 38 H 6.935040 5.329290 7.797760 6.404603 7.571076 39 H 8.812806 7.054086 9.703378 8.131126 9.404823 40 H 11.149470 10.261999 12.389700 11.594124 12.599187 41 H 11.223881 9.516797 12.161597 10.598431 11.881928 42 H 9.152440 8.580840 10.278420 9.771157 10.565840 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583582 8.222352 10.304544 9.046090 10.061666 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382961 3.251868 0.000000 34 H 10.015378 2.606354 1.778875 0.000000 35 H 8.269195 3.059450 4.266354 4.749416 0.000000 36 H 9.998156 2.496823 4.716714 4.527015 1.776029 37 H 9.045576 2.473855 4.854831 4.877628 1.774130 38 H 8.740969 4.034335 2.601023 3.460933 3.492713 39 H 10.555319 4.319343 4.530199 4.581150 3.546234 40 H 13.958036 4.494154 6.149627 4.650794 6.438179 41 H 13.028373 5.806303 6.602089 6.116052 5.556435 42 H 11.840574 4.914941 3.580305 2.546705 6.846373 43 H 6.634978 5.143112 4.667222 5.397808 5.926896 44 H 11.045003 6.969109 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867849 7.052023 6.736316 46 H 4.596554 5.573832 4.583409 6.086186 3.783278 47 H 2.676188 8.956407 7.685640 9.113508 8.221652 48 H 2.676179 8.048936 6.776248 8.410548 6.060082 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712192 2.412100 0.000000 40 H 4.931222 6.132755 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420181 7.187040 4.508447 5.357780 4.701720 43 H 6.815414 5.592393 6.667611 8.347276 9.354870 44 H 7.266354 8.338939 3.662965 4.661076 7.154616 45 H 8.031783 6.782174 7.433343 9.307404 11.178183 46 H 5.501032 4.869582 4.466216 6.052940 9.516956 47 H 9.758062 8.562474 8.810653 10.753764 13.285685 48 H 7.826474 7.161981 6.521036 8.117806 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610393 0.000000 44 H 5.807101 4.167826 9.291378 0.000000 45 H 11.654816 9.148502 2.249663 10.009567 0.000000 46 H 8.508381 8.075567 4.798840 7.532963 4.298456 47 H 13.207278 11.061218 4.700575 11.198717 2.451503 48 H 10.550654 10.212734 6.348173 9.066530 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013004194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3388 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2769 2007. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000434 -0.000003076 -0.000002107 2 9 0.000000308 -0.000002332 -0.000000751 3 9 -0.000000116 0.000001422 -0.000000207 4 8 -0.000000185 0.000001447 0.000000615 5 7 0.000000021 -0.000001202 0.000003116 6 7 0.000000009 -0.000000201 -0.000001372 7 7 -0.000000115 0.000000473 0.000003511 8 7 0.000000078 -0.000001287 0.000005170 9 7 -0.000000269 0.000002440 -0.000000033 10 6 0.000000039 0.000000073 0.000000027 11 6 0.000000174 -0.000000411 -0.000001643 12 6 0.000000189 -0.000001449 0.000001285 13 6 0.000000019 0.000000451 0.000000060 14 6 -0.000000018 0.000001116 -0.000002844 15 6 0.000000206 -0.000001123 -0.000001671 16 6 0.000000011 -0.000000803 -0.000000353 17 6 -0.000000318 0.000001999 0.000000230 18 6 0.000000223 -0.000001195 -0.000001512 19 6 0.000000080 -0.000000477 -0.000000523 20 6 -0.000000321 0.000002338 0.000000299 21 6 -0.000000121 -0.000001596 0.000003813 22 6 0.000000394 -0.000002846 -0.000001832 23 6 -0.000000127 0.000001093 -0.000000160 24 6 0.000000091 -0.000000434 -0.000001176 25 6 -0.000000378 0.000000383 0.000005304 26 6 0.000000225 -0.000001358 -0.000001261 27 6 -0.000000103 0.000001234 -0.000000741 28 6 0.000000144 -0.000000593 -0.000001077 29 6 -0.000000155 0.000001981 -0.000000421 30 6 -0.000000081 0.000001052 -0.000000581 31 6 -0.000000319 0.000001772 -0.000000211 32 1 0.000000229 -0.000001342 -0.000002137 33 1 0.000000150 -0.000001482 0.000001437 34 1 0.000000246 -0.000002519 0.000000911 35 1 -0.000000160 0.000002068 -0.000002447 36 1 -0.000000090 0.000001576 -0.000002916 37 1 0.000000065 0.000000730 -0.000004100 38 1 -0.000000281 0.000001547 0.000001847 39 1 -0.000000363 0.000002958 0.000000649 40 1 0.000000213 -0.000001453 -0.000000829 41 1 -0.000000436 0.000003572 0.000000550 42 1 0.000000262 -0.000003077 0.000003428 43 1 0.000000551 -0.000003813 -0.000001992 44 1 -0.000000343 0.000001149 0.000006093 45 1 0.000000369 -0.000002651 -0.000001609 46 1 -0.000000221 0.000001931 -0.000000647 47 1 0.000000188 -0.000001342 -0.000001089 48 1 -0.000000398 0.000003258 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000034 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 Trust test= 0.00D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.04961817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75314 0.24686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 0.00000 -0.00000 0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.961879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714505 2.562702 2 9 0 -3.569190 -1.142766 1.731906 3 9 0 -7.010341 -1.112182 -1.438210 4 8 0 -0.873557 0.290273 -1.258478 5 7 0 -2.130717 2.040710 0.730750 6 7 0 1.550276 -1.017722 0.229861 7 7 0 -1.823376 2.743142 -0.382140 8 7 0 -3.484789 3.761554 0.751153 9 7 0 8.660961 0.929665 -1.670683 10 6 0 -1.561303 -0.209814 -0.138799 11 6 0 -0.886714 -1.562263 0.256176 12 6 0 -1.438147 0.801592 1.025633 13 6 0 -3.038209 -0.457603 -0.476237 14 6 0 -0.805309 -2.513696 -0.940733 15 6 0 0.478424 -1.383333 0.866209 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519360 -0.242481 -1.770091 18 6 0 2.652169 -0.968556 1.055227 19 6 0 -5.304170 -1.134885 0.170770 20 6 0 -4.850999 -0.456606 -2.113595 21 6 0 -3.122152 2.659642 1.390302 22 6 0 2.404218 -1.316033 2.361014 23 6 0 -5.722415 -0.899784 -1.130733 24 6 0 3.948877 -0.565542 0.491435 25 6 0 -2.665701 3.762725 -0.326427 26 6 0 5.113812 -0.522484 1.273532 27 6 0 4.033863 -0.212302 -0.863931 28 6 0 6.325765 -0.139219 0.723642 29 6 0 5.240869 0.172592 -1.425717 30 6 0 6.396818 0.211573 -0.633215 31 6 0 7.644691 0.607338 -1.205056 32 1 0 -1.527029 -2.012004 1.020956 33 1 0 -0.380157 1.026616 1.182505 34 1 0 -1.859329 0.401279 1.947620 35 1 0 -0.152185 -2.100514 -1.710748 36 1 0 -1.796840 -2.677962 -1.370242 37 1 0 -0.403918 -3.479710 -0.623557 38 1 0 -1.072260 1.245534 -1.315171 39 1 0 -2.815620 0.095724 -2.522175 40 1 0 -5.989075 -1.482690 0.934826 41 1 0 -5.210872 -0.286115 -3.121968 42 1 0 -3.535546 2.282936 2.315544 43 1 0 3.087330 -1.361042 3.197087 44 1 0 -2.680005 4.529056 -1.089418 45 1 0 5.080903 -0.791504 2.324003 46 1 0 3.135421 -0.243993 -1.469684 47 1 0 7.219381 -0.110134 1.337842 48 1 0 5.294578 0.443802 -2.474763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.611006 4.273457 6.297563 0.000000 5 N 5.075913 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336732 8.722130 3.130651 4.811924 7 N 5.930660 4.755769 6.548543 2.772489 1.351442 8 N 7.156474 5.002135 6.401260 4.786120 2.189802 9 N 9.352683 12.862704 15.805470 9.564819 11.111328 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672588 2.969965 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916176 4.081848 6.380763 2.822741 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229514 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260475 9.980077 4.400980 5.660120 19 C 6.536704 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661204 21 C 5.959271 3.843806 6.111068 4.205488 1.342025 22 C 1.711993 6.008944 10.154289 5.140502 5.872915 23 C 7.497791 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641550 11.141221 5.201008 6.619010 25 C 7.072794 5.396005 6.623947 4.017265 2.090255 26 C 4.702403 8.717188 12.437699 6.551354 7.703751 27 C 4.977178 8.087678 11.095675 4.948840 6.754340 28 C 6.077503 9.996691 13.545183 7.479539 8.732940 29 C 6.294682 9.450814 12.318399 6.117845 7.904461 30 C 6.767070 10.331958 13.496379 7.297637 8.827514 31 C 8.191640 11.723469 14.757407 8.524315 10.067795 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270986 3.895894 7.443248 2.596929 2.072904 34 H 3.416331 2.313921 6.347230 3.356059 2.059650 35 H 4.384978 4.944195 6.934362 2.537870 5.198580 36 H 4.784387 3.888621 5.443976 3.110524 5.176051 37 H 3.821413 4.585680 7.064960 3.851812 5.940625 38 H 5.208248 4.606877 6.390209 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851440 40 H 6.938237 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453890 42 H 5.866808 3.475226 6.139356 4.881652 2.131617 43 H 2.446111 6.819359 11.113544 6.186075 6.699459 44 H 8.005954 6.396881 7.120185 4.610761 3.131548 45 H 4.433124 8.677445 12.667093 7.032780 7.909952 46 H 4.909745 7.483968 10.182889 4.049933 6.147682 47 H 6.775522 10.845039 14.532568 8.508633 9.613481 48 H 7.118557 9.938794 12.446146 6.288784 8.243811 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717759 12.704492 0.000000 10 C 3.235823 2.974533 4.501508 10.399026 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588013 2.428959 3.609080 10.453636 1.547259 13 C 4.676164 3.424828 4.416697 11.841528 1.535095 14 C 3.026056 5.383571 7.029997 10.099497 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317763 4.702992 12.939794 2.577683 17 C 5.504727 3.703608 4.731824 12.236994 2.548759 18 C 1.377612 5.989427 7.754267 6.865815 4.444629 19 C 6.855702 5.240299 5.255674 14.236509 3.867899 20 C 6.839807 4.733162 5.278843 13.590106 3.844845 21 C 6.058154 2.198942 1.324472 12.296512 3.606686 22 C 2.315172 6.471040 7.940652 7.774611 4.816445 23 C 7.399808 5.388303 5.502412 14.509305 4.332995 24 C 2.454827 6.710398 8.605266 5.395751 5.557501 25 C 6.398171 1.323693 1.353545 11.752724 4.127465 26 C 3.746104 7.844115 9.620904 4.833157 6.830051 27 C 2.830774 6.578299 8.656220 4.833733 5.641958 28 C 4.880664 8.714314 10.557640 3.511189 7.934395 29 C 4.216428 7.589489 9.682795 3.511437 6.933393 30 C 5.073957 8.604852 10.590798 2.591975 7.984592 31 C 6.468516 9.740798 11.732057 1.163403 9.303492 32 H 3.329300 4.966681 6.102425 10.940452 2.143384 33 H 2.968741 2.734494 4.159891 9.481133 2.160950 34 H 4.073042 3.303544 3.919835 11.137675 2.194401 35 H 2.799424 5.293305 7.178512 9.319610 2.833969 36 H 4.064469 5.510483 6.986906 11.066654 2.768336 37 H 3.257082 6.387256 7.988585 10.134648 3.502392 38 H 3.793040 1.917694 4.052202 9.744832 1.934180 39 H 5.279632 3.545860 4.959917 11.538301 2.710562 40 H 7.586500 6.078249 5.814403 15.074206 4.730544 41 H 7.581764 5.306429 5.862087 14.000432 4.714285 42 H 6.411709 3.228129 2.153186 12.902563 4.016869 43 H 3.359291 7.332819 8.684257 7.746476 5.836372 44 H 7.099473 2.103222 2.150451 11.912640 4.961054 45 H 4.111195 8.214986 9.827271 5.633538 7.107928 46 H 2.449447 5.890281 8.050075 5.652385 4.881766 47 H 5.847228 9.636959 11.397957 3.494361 8.904538 48 H 4.844671 7.767323 9.924277 3.495017 7.272347 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574691 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585996 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942847 5.583409 7.054603 5.333732 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689006 8.337947 6.626002 4.732209 27 C 5.223898 5.877187 7.086937 5.359095 4.123814 28 C 7.366372 7.826536 9.445904 7.698085 5.979929 29 C 6.586787 7.142410 8.357141 6.633825 5.509511 30 C 7.548997 8.030354 9.460031 7.706641 6.310261 31 C 8.923410 9.354767 10.760560 9.011838 7.720641 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608219 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943595 6.408215 5.626194 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462022 5.036970 7.289509 6.982585 45 H 6.362580 6.835330 8.594929 6.947801 4.863973 46 H 4.570995 5.313886 6.256699 4.578286 3.716736 47 H 8.305868 8.710999 10.422560 8.681282 6.876334 48 H 7.049162 7.596734 8.616378 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826227 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425644 0.000000 21 C 3.782008 4.309081 6.827802 4.543886 4.997721 22 C 6.662686 7.301187 1.373790 8.015562 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925293 7.809830 1.470284 9.276091 9.178010 25 C 4.912316 4.342185 7.250774 5.585276 5.076637 26 C 9.127112 9.158259 2.511240 10.494068 10.524943 27 C 8.141651 7.607445 2.482774 9.440371 8.975640 28 C 10.326692 10.156568 3.780616 11.685564 11.535628 29 C 9.463130 8.776816 3.762801 10.745051 10.134835 30 C 10.483381 9.991459 4.273868 11.805612 11.364479 31 C 11.830075 11.210598 5.702420 13.137779 12.573770 32 H 2.737821 3.858826 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471892 5.749144 34 H 2.893271 4.122075 4.798585 4.169404 5.116593 35 H 4.550980 3.846255 4.098335 5.569156 4.994354 36 H 3.348034 3.009739 5.347770 4.130032 3.849011 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899904 4.938861 5.077743 4.220620 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715221 4.803166 7.102705 4.405631 5.371478 43 H 7.581472 8.341007 2.220580 8.923396 9.593665 44 H 5.798617 4.892381 7.953321 6.368245 5.533441 45 H 9.240207 9.540836 2.745885 10.611505 10.883341 46 H 7.392130 6.661559 2.670899 8.643580 8.015157 47 H 11.250891 11.180220 4.655769 12.619488 12.558922 48 H 9.811382 8.868656 4.630109 11.037416 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078041 8.854814 0.000000 24 C 7.823633 2.538609 9.812086 0.000000 25 C 2.091004 7.662911 5.632885 7.947040 0.000000 26 C 8.830100 3.025597 11.106154 1.403782 9.024617 27 C 8.033566 3.778126 9.784108 1.403217 7.808579 28 C 9.876295 4.409582 12.213755 2.425957 9.857702 29 C 9.168180 4.960033 11.019556 2.426841 8.752791 30 C 10.034863 5.219181 12.180249 2.803777 9.738278 31 C 11.263781 6.624105 13.452006 4.232348 10.818163 32 H 4.950264 4.211276 4.844384 5.688427 6.038171 33 H 3.198202 3.824871 6.132031 4.664020 3.871289 34 H 2.646797 4.614963 5.108078 6.065515 4.137735 35 H 6.410640 4.871330 5.727620 4.901475 6.527762 36 H 6.153623 5.781523 4.316181 6.398548 6.582318 37 H 7.009713 4.634090 5.932929 5.355596 7.593208 38 H 3.677138 5.671143 5.124485 5.635215 3.138935 39 H 4.687763 7.285967 3.372922 7.434887 4.276760 40 H 5.058223 8.515231 2.162735 9.990027 6.336399 41 H 5.779345 9.439991 2.145526 9.850674 5.539499 42 H 1.081145 6.945175 5.175802 8.213270 3.150622 43 H 7.614988 1.080595 9.826209 2.948837 8.471452 44 H 3.136752 8.480559 6.223365 8.508590 1.081491 45 H 8.948313 2.727845 11.342777 2.165836 9.368866 46 H 7.467787 4.044524 8.888544 2.147345 7.142398 47 H 10.706153 5.068221 13.198768 3.408811 10.746333 48 H 9.523131 5.902198 11.179703 3.409988 8.888005 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708913 5.020596 6.821959 6.255247 7.063181 34 H 7.066288 6.558277 8.293734 7.864128 8.652206 35 H 6.255144 4.669629 7.192828 5.859461 7.028248 36 H 7.706668 6.350820 8.763919 7.593292 8.719441 37 H 6.541367 5.516125 7.632986 6.770997 7.737938 38 H 6.935039 5.329296 7.797761 6.404610 7.571081 39 H 8.812801 7.054081 9.703373 8.131122 9.404818 40 H 11.149476 10.262002 12.389706 11.594126 12.599192 41 H 11.223876 9.516791 12.161592 10.598424 11.881922 42 H 9.152462 8.580864 10.278446 9.771185 10.565869 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583589 8.222368 10.304556 9.046111 10.061684 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382984 3.251865 0.000000 34 H 10.015399 2.606351 1.778875 0.000000 35 H 8.269188 3.059450 4.266359 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527012 1.776029 37 H 9.045563 2.473856 4.854832 4.877627 1.774130 38 H 8.740976 4.034335 2.601022 3.460932 3.492715 39 H 10.555314 4.319347 4.530198 4.581149 3.546232 40 H 13.958040 4.494156 6.149628 4.650795 6.438171 41 H 13.028366 5.806308 6.602088 6.116051 5.556429 42 H 11.840606 4.914937 3.580307 2.546705 6.846370 43 H 6.634977 5.143113 4.667217 5.397812 5.926898 44 H 11.045026 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844875 5.867857 7.052035 6.736314 46 H 4.596554 5.573831 4.583431 6.086203 3.783271 47 H 2.676188 8.956406 7.685655 9.113525 8.221648 48 H 2.676179 8.048935 6.776274 8.410568 6.060073 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931212 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420173 7.187037 4.508444 5.357772 4.701715 43 H 6.815415 5.592396 6.667601 8.347272 9.354878 44 H 7.266357 8.338940 3.662966 4.661074 7.154621 45 H 8.031781 6.782170 7.433338 9.307399 11.178191 46 H 5.501026 4.869571 4.466223 6.052936 9.516957 47 H 9.758057 8.562465 8.810654 10.753759 13.285692 48 H 7.826467 7.161967 6.521047 8.117802 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610399 0.000000 44 H 5.807101 4.167826 9.291369 0.000000 45 H 11.654812 9.148521 2.249663 10.009569 0.000000 46 H 8.508375 8.075589 4.798840 7.532980 4.298456 47 H 13.207273 11.061245 4.700575 11.198728 2.451503 48 H 10.550646 10.212764 6.348172 9.066556 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010754275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2422 661. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000458 -0.000003185 -0.000002139 2 9 0.000000296 -0.000002299 -0.000000818 3 9 -0.000000215 0.000001407 -0.000000222 4 8 -0.000000221 0.000001512 0.000000593 5 7 0.000000041 -0.000000920 0.000002806 6 7 0.000000141 -0.000000274 -0.000001362 7 7 -0.000000238 0.000000273 0.000003924 8 7 -0.000000145 -0.000000953 0.000005269 9 7 -0.000000296 0.000002434 -0.000000017 10 6 -0.000000043 0.000000060 0.000000129 11 6 0.000000067 -0.000000346 -0.000001695 12 6 0.000000055 -0.000001257 0.000001337 13 6 -0.000000121 0.000000399 -0.000000070 14 6 -0.000000032 0.000001063 -0.000002868 15 6 0.000000185 -0.000001025 -0.000001594 16 6 0.000000208 -0.000000781 -0.000000374 17 6 -0.000000197 0.000001977 0.000000422 18 6 0.000000173 -0.000001189 -0.000001437 19 6 0.000000095 -0.000000484 -0.000000452 20 6 -0.000000279 0.000002352 0.000000253 21 6 0.000000215 -0.000002061 0.000003854 22 6 0.000000434 -0.000002798 -0.000001880 23 6 -0.000000116 0.000001121 -0.000000186 24 6 0.000000113 -0.000000459 -0.000001122 25 6 -0.000000146 0.000000129 0.000005078 26 6 0.000000205 -0.000001351 -0.000001299 27 6 -0.000000125 0.000001229 -0.000000773 28 6 0.000000068 -0.000000639 -0.000000943 29 6 -0.000000241 0.000001966 -0.000000447 30 6 -0.000000090 0.000001065 -0.000000588 31 6 -0.000000186 0.000001820 -0.000000280 32 1 0.000000250 -0.000001359 -0.000002131 33 1 0.000000101 -0.000001503 0.000001431 34 1 0.000000276 -0.000002499 0.000000874 35 1 -0.000000151 0.000002079 -0.000002445 36 1 -0.000000071 0.000001577 -0.000002908 37 1 0.000000071 0.000000720 -0.000004107 38 1 -0.000000226 0.000001547 0.000001760 39 1 -0.000000391 0.000002932 0.000000656 40 1 0.000000191 -0.000001457 -0.000000811 41 1 -0.000000457 0.000003571 0.000000527 42 1 0.000000203 -0.000003022 0.000003487 43 1 0.000000528 -0.000003810 -0.000002025 44 1 -0.000000391 0.000001215 0.000006067 45 1 0.000000385 -0.000002644 -0.000001609 46 1 -0.000000201 0.000001927 -0.000000645 47 1 0.000000208 -0.000001331 -0.000001079 48 1 -0.000000389 0.000003270 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000027 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= -5.28D-11 DEPred=-1.96D-12 R= 2.69D+01 Trust test= 2.69D+01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-6.95393853D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930376D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 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 0.000011 0.000004 NO Predicted change in Energy=-1.604229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714526 2.562695 2 9 0 -3.569185 -1.142758 1.731911 3 9 0 -7.010348 -1.112174 -1.438192 4 8 0 -0.873560 0.290264 -1.258488 5 7 0 -2.130706 2.040710 0.730742 6 7 0 1.550275 -1.017726 0.229859 7 7 0 -1.823371 2.743137 -0.382153 8 7 0 -3.484771 3.761560 0.751149 9 7 0 8.660955 0.929691 -1.670669 10 6 0 -1.561302 -0.209818 -0.138804 11 6 0 -0.886716 -1.562268 0.256171 12 6 0 -1.438140 0.801590 1.025624 13 6 0 -3.038211 -0.457604 -0.476237 14 6 0 -0.805313 -2.513702 -0.940738 15 6 0 0.478422 -1.383342 0.866204 16 6 0 -3.968980 -0.907487 0.461859 17 6 0 -3.519366 -0.242485 -1.770089 18 6 0 2.652167 -0.968563 1.055226 19 6 0 -5.304171 -1.134877 0.170781 20 6 0 -4.851007 -0.456607 -2.113588 21 6 0 -3.122134 2.659648 1.390300 22 6 0 2.404216 -1.316051 2.361010 23 6 0 -5.722420 -0.899779 -1.130721 24 6 0 3.948874 -0.565544 0.491437 25 6 0 -2.665691 3.762723 -0.326437 26 6 0 5.113808 -0.522483 1.273536 27 6 0 4.033860 -0.212299 -0.863928 28 6 0 6.325761 -0.139212 0.723649 29 6 0 5.240867 0.172602 -1.425711 30 6 0 6.396814 0.211586 -0.633207 31 6 0 7.644686 0.607357 -1.205044 32 1 0 -1.527032 -2.012008 1.020950 33 1 0 -0.380148 1.026611 1.182492 34 1 0 -1.859318 0.401280 1.947615 35 1 0 -0.152187 -2.100520 -1.710753 36 1 0 -1.796843 -2.677965 -1.370248 37 1 0 -0.403925 -3.479717 -0.623562 38 1 0 -1.072261 1.245526 -1.315183 39 1 0 -2.815627 0.095715 -2.522178 40 1 0 -5.989074 -1.482677 0.934841 41 1 0 -5.210883 -0.286119 -3.121961 42 1 0 -3.535523 2.282947 2.315546 43 1 0 3.087328 -1.361065 3.197083 44 1 0 -2.679997 4.529051 -1.089431 45 1 0 5.080898 -0.791506 2.324006 46 1 0 3.135420 -0.243992 -1.469682 47 1 0 7.219374 -0.110125 1.337850 48 1 0 5.294575 0.443816 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075921 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336727 8.722131 3.130653 4.811916 7 N 5.930671 4.755765 6.548540 2.772487 1.351441 8 N 7.156482 5.002134 6.401264 4.786121 2.189802 9 N 9.352683 12.862695 15.805473 9.564817 11.111305 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672596 2.969963 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081854 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400984 5.660114 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661206 21 C 5.959277 3.843806 6.111073 4.205490 1.342025 22 C 1.711993 6.008937 10.154286 5.140509 5.872916 23 C 7.497788 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641542 11.141222 5.201011 6.618998 25 C 7.072804 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717179 12.437699 6.551356 7.703737 27 C 4.977178 8.087671 11.095679 4.948840 6.754325 28 C 6.077503 9.996681 13.545184 7.479540 8.732923 29 C 6.294682 9.450807 12.318403 6.117844 7.904442 30 C 6.767070 10.331949 13.496382 7.297637 8.827495 31 C 8.191640 11.723460 14.757411 8.524313 10.067774 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.270998 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313919 6.347230 3.356060 2.059650 35 H 4.384975 4.944200 6.934370 2.537868 5.198579 36 H 4.784384 3.888630 5.443983 3.110519 5.176052 37 H 3.821406 4.585684 7.064963 3.851810 5.940625 38 H 5.208259 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938231 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866811 3.475229 6.139365 4.881654 2.131617 43 H 2.446111 6.819351 11.113540 6.186083 6.699462 44 H 8.005965 6.396877 7.120182 4.610760 3.131548 45 H 4.433125 8.677435 12.667090 7.032784 7.909941 46 H 4.909745 7.483963 10.182895 4.049932 6.147668 47 H 6.775522 10.845028 14.532567 8.508635 9.613464 48 H 7.118557 9.938788 12.446152 6.288782 8.243791 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613555 10.717740 12.704462 0.000000 10 C 3.235821 2.974532 4.501510 10.399021 0.000000 11 C 2.497227 4.452111 5.944581 10.053884 1.562112 12 C 3.588004 2.428959 3.609080 10.453618 1.547259 13 C 4.676163 3.424826 4.416700 11.841526 1.535095 14 C 3.026059 5.383569 7.029999 10.099504 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702993 12.939789 2.577683 17 C 5.504729 3.703607 4.731829 12.236997 2.548759 18 C 1.377612 5.989425 7.754259 6.865815 4.444628 19 C 6.855701 5.240295 5.255676 14.236507 3.867899 20 C 6.839810 4.733160 5.278849 13.590111 3.844845 21 C 6.058144 2.198942 1.324473 12.296482 3.606687 22 C 2.315172 6.471046 7.940652 7.774611 4.816447 23 C 7.399809 5.388300 5.502416 14.509307 4.332995 24 C 2.454827 6.710390 8.605252 5.395751 5.557499 25 C 6.398165 1.323693 1.353545 11.752700 4.127464 26 C 3.746104 7.844108 9.620887 4.833157 6.830048 27 C 2.830774 6.578287 8.656202 4.833733 5.641955 28 C 4.880664 8.714303 10.557618 3.511189 7.934391 29 C 4.216428 7.589474 9.682773 3.511437 6.933388 30 C 5.073957 8.604837 10.590773 2.591975 7.984587 31 C 6.468516 9.740781 11.732029 1.163403 9.303487 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968729 2.734495 4.159890 9.481111 2.160950 34 H 4.073031 3.303543 3.919835 11.137655 2.194402 35 H 2.799427 5.293302 7.178514 9.319617 2.833969 36 H 4.064472 5.510479 6.986909 11.066660 2.768336 37 H 3.257088 6.387254 7.988587 10.134661 3.502392 38 H 3.793040 1.917693 4.052203 9.744825 1.934180 39 H 5.279635 3.545860 4.959923 11.538307 2.710563 40 H 7.586498 6.078245 5.814404 15.074202 4.730544 41 H 7.581767 5.306428 5.862093 14.000440 4.714285 42 H 6.411698 3.228129 2.153186 12.902531 4.016872 43 H 3.359291 7.332827 8.684259 7.746476 5.836375 44 H 7.099469 2.103222 2.150451 11.912617 4.961053 45 H 4.111195 8.214981 9.827256 5.633538 7.107926 46 H 2.449447 5.890269 8.050060 5.652385 4.881763 47 H 5.847228 9.636947 11.397933 3.494361 8.904534 48 H 4.844671 7.767304 9.924253 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922795 18 C 3.676229 4.457009 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583398 7.054602 5.333736 3.585148 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174339 6.688994 8.337945 6.626006 4.732209 27 C 5.223898 5.877173 7.086937 5.359100 4.123814 28 C 7.366372 7.826522 9.445902 7.698090 5.979929 29 C 6.586787 7.142394 8.357140 6.633831 5.509511 30 C 7.548997 8.030338 9.460029 7.706647 6.310261 31 C 8.923410 9.354749 10.760557 9.011845 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766806 3.870740 2.131098 3.653952 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943601 6.408219 5.626190 43 H 4.947976 5.465543 7.199426 5.796791 3.498554 44 H 6.490814 4.462021 5.036969 7.289507 6.982586 45 H 6.362580 6.835320 8.594927 6.947805 4.863973 46 H 4.570996 5.313873 6.256699 4.578291 3.716736 47 H 8.305868 8.710985 10.422558 8.681288 6.876334 48 H 7.049163 7.596717 8.616378 6.950450 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782011 4.309086 6.827792 4.543889 4.997727 22 C 6.662682 7.301189 1.373790 8.015557 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809832 1.470284 9.276088 9.178013 25 C 4.912314 4.342186 7.250770 5.585274 5.076638 26 C 9.127106 9.158261 2.511240 10.494064 10.524945 27 C 8.141649 7.607448 2.482774 9.440371 8.975645 28 C 10.326686 10.156570 3.780616 11.685560 11.535631 29 C 9.463127 8.776820 3.762801 10.745050 10.134840 30 C 10.483376 9.991462 4.273868 11.805609 11.364483 31 C 11.830070 11.210601 5.702421 13.137777 12.573775 32 H 2.737819 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632058 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846260 4.098336 5.569163 4.994360 36 H 3.348042 3.009737 5.347772 4.130041 3.849013 37 H 4.528147 4.636827 4.296965 5.490143 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715227 4.803174 7.102692 4.405638 5.371487 43 H 7.581468 8.341009 2.220580 8.923391 9.593666 44 H 5.798614 4.892380 7.953319 6.368241 5.533440 45 H 9.240201 9.540837 2.745885 10.611500 10.883341 46 H 7.392129 6.661564 2.670899 8.643581 8.015163 47 H 11.250885 11.180221 4.655769 12.619483 12.558924 48 H 9.811380 8.868660 4.630109 11.037416 10.191861 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823617 2.538609 9.812087 0.000000 25 C 2.091004 7.662916 5.632884 7.947030 0.000000 26 C 8.830081 3.025597 11.106153 1.403782 9.024606 27 C 8.033547 3.778126 9.784110 1.403217 7.808565 28 C 9.876272 4.409582 12.213755 2.425957 9.857686 29 C 9.168157 4.960033 11.019559 2.426841 8.752772 30 C 10.034838 5.219181 12.180250 2.803777 9.738259 31 C 11.263753 6.624105 13.452008 4.232348 10.818140 32 H 4.950267 4.211275 4.844380 5.688427 6.038171 33 H 3.198200 3.824873 6.132031 4.664005 3.871290 34 H 2.646796 4.614959 5.108078 6.065501 4.137734 35 H 6.410641 4.871329 5.727627 4.901479 6.527760 36 H 6.153628 5.781522 4.316187 6.398552 6.582316 37 H 7.009715 4.634089 5.932932 5.355603 7.593207 38 H 3.677140 5.671152 5.124484 5.635215 3.138935 39 H 4.687769 7.285971 3.372922 7.434892 4.276763 40 H 5.058226 8.515224 2.162735 9.990023 6.336396 41 H 5.779352 9.439993 2.145526 9.850679 5.539501 42 H 1.081145 6.945168 5.175811 8.213251 3.150622 43 H 7.614987 1.080595 9.826206 2.948837 8.471459 44 H 3.136752 8.480565 6.223362 8.508583 1.081491 45 H 8.948296 2.727845 11.342775 2.165836 9.368857 46 H 7.467772 4.044524 8.888548 2.147345 7.142385 47 H 10.706129 5.068221 13.198767 3.408811 10.746317 48 H 9.523107 5.902198 11.179708 3.409988 8.887984 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708899 5.020578 6.821941 6.255226 7.063161 34 H 7.066273 6.558263 8.293717 7.864111 8.652188 35 H 6.255148 4.669634 7.192833 5.859467 7.028254 36 H 7.706672 6.350825 8.763924 7.593297 8.719447 37 H 6.541374 5.516134 7.632995 6.771007 7.737949 38 H 6.935039 5.329293 7.797760 6.404605 7.571077 39 H 8.812806 7.054087 9.703378 8.131128 9.404824 40 H 11.149469 10.262000 12.389699 11.594124 12.599188 41 H 11.223881 9.516798 12.161597 10.598432 11.881929 42 H 9.152440 8.580844 10.278420 9.771161 10.565842 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583580 8.222356 10.304543 9.046094 10.061667 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382963 3.251868 0.000000 34 H 10.015380 2.606354 1.778875 0.000000 35 H 8.269194 3.059450 4.266354 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527015 1.776029 37 H 9.045575 2.473855 4.854831 4.877628 1.774130 38 H 8.740970 4.034335 2.601023 3.460933 3.492712 39 H 10.555320 4.319343 4.530199 4.581150 3.546234 40 H 13.958036 4.494154 6.149627 4.650794 6.438179 41 H 13.028374 5.806303 6.602089 6.116052 5.556435 42 H 11.840576 4.914942 3.580305 2.546705 6.846374 43 H 6.634977 5.143112 4.667222 5.397809 5.926896 44 H 11.045005 6.969109 4.766343 5.189957 7.122294 45 H 4.580832 6.844875 5.867846 7.052022 6.736317 46 H 4.596554 5.573832 4.583413 6.086190 3.783276 47 H 2.676188 8.956406 7.685639 9.113507 8.221652 48 H 2.676179 8.048936 6.776252 8.410551 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712193 2.412100 0.000000 40 H 4.931222 6.132755 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420181 7.187041 4.508447 5.357780 4.701721 43 H 6.815414 5.592393 6.667611 8.347276 9.354870 44 H 7.266353 8.338938 3.662965 4.661075 7.154617 45 H 8.031784 6.782176 7.433341 9.307403 11.178183 46 H 5.501030 4.869579 4.466220 6.052942 9.516957 47 H 9.758062 8.562475 8.810652 10.753764 13.285685 48 H 7.826472 7.161978 6.521039 8.117808 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610393 0.000000 44 H 5.807100 4.167826 9.291378 0.000000 45 H 11.654815 9.148500 2.249663 10.009564 0.000000 46 H 8.508383 8.075572 4.798840 7.532968 4.298456 47 H 13.207278 11.061216 4.700575 11.198715 2.451503 48 H 10.550656 10.212739 6.348173 9.066536 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012705392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003071 -0.000002030 2 9 0.000000264 -0.000002320 -0.000000867 3 9 -0.000000202 0.000001407 -0.000000226 4 8 -0.000000206 0.000001512 0.000000637 5 7 0.000000112 -0.000000938 0.000002718 6 7 0.000000143 -0.000000156 -0.000001386 7 7 -0.000000380 0.000000319 0.000004016 8 7 -0.000000228 -0.000000940 0.000005195 9 7 -0.000000194 0.000002457 -0.000000069 10 6 -0.000000057 0.000000147 0.000000032 11 6 0.000000122 -0.000000428 -0.000001689 12 6 0.000000063 -0.000001225 0.000001329 13 6 -0.000000092 0.000000398 -0.000000017 14 6 -0.000000025 0.000001098 -0.000002861 15 6 0.000000191 -0.000001161 -0.000001667 16 6 0.000000227 -0.000000769 -0.000000292 17 6 -0.000000237 0.000001992 0.000000367 18 6 0.000000202 -0.000001217 -0.000001473 19 6 0.000000080 -0.000000502 -0.000000452 20 6 -0.000000250 0.000002366 0.000000248 21 6 0.000000215 -0.000002151 0.000003916 22 6 0.000000401 -0.000002823 -0.000001911 23 6 -0.000000125 0.000001098 -0.000000194 24 6 0.000000080 -0.000000445 -0.000001133 25 6 -0.000000010 0.000000228 0.000004994 26 6 0.000000201 -0.000001348 -0.000001286 27 6 -0.000000095 0.000001224 -0.000000713 28 6 0.000000142 -0.000000580 -0.000001126 29 6 -0.000000086 0.000001989 -0.000000408 30 6 0.000000010 0.000001077 -0.000000621 31 6 -0.000000540 0.000001707 -0.000000109 32 1 0.000000232 -0.000001348 -0.000002122 33 1 0.000000140 -0.000001528 0.000001441 34 1 0.000000280 -0.000002543 0.000000887 35 1 -0.000000154 0.000002074 -0.000002445 36 1 -0.000000083 0.000001580 -0.000002908 37 1 0.000000072 0.000000724 -0.000004091 38 1 -0.000000254 0.000001481 0.000001845 39 1 -0.000000394 0.000002952 0.000000654 40 1 0.000000190 -0.000001463 -0.000000820 41 1 -0.000000452 0.000003569 0.000000549 42 1 0.000000197 -0.000003043 0.000003470 43 1 0.000000521 -0.000003810 -0.000002017 44 1 -0.000000393 0.000001221 0.000006091 45 1 0.000000369 -0.000002643 -0.000001621 46 1 -0.000000225 0.000001929 -0.000000656 47 1 0.000000179 -0.000001340 -0.000001092 48 1 -0.000000405 0.000003245 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000042 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.55D-11 DEPred=-1.60D-12 R=-9.64D+00 Trust test=-9.64D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.09195034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930377D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 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2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 -0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 -0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 -0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 0.00000 0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 -0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D5 -2.80458 -0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11390 0.00000 0.00000 -0.00000 -0.00000 3.11390 D9 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D10 -0.98135 -0.00000 0.00000 -0.00001 -0.00001 -0.98135 D11 1.10579 -0.00000 0.00000 -0.00001 -0.00001 1.10578 D12 -3.11957 -0.00000 0.00000 -0.00001 -0.00001 -3.11958 D13 2.12754 -0.00000 0.00000 -0.00001 -0.00001 2.12753 D14 -2.06851 -0.00000 0.00000 -0.00001 -0.00001 -2.06852 D15 -0.01068 -0.00000 0.00000 -0.00001 -0.00001 -0.01069 D16 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 -0.00000 0.00000 0.00000 0.00000 -3.11536 D19 0.03307 -0.00000 0.00000 0.00000 0.00000 0.03307 D20 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 -0.00000 -0.00000 -3.12054 D22 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D24 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 0.00000 -0.00001 -0.00001 -0.92420 D31 1.24686 -0.00000 0.00000 -0.00001 -0.00001 1.24685 D32 -2.98856 -0.00000 0.00000 -0.00001 -0.00001 -2.98857 D33 -2.99430 -0.00000 0.00000 -0.00001 -0.00001 -2.99431 D34 -0.82325 -0.00000 0.00000 -0.00001 -0.00001 -0.82326 D35 1.22451 -0.00000 0.00000 -0.00001 -0.00001 1.22450 D36 1.17201 -0.00000 0.00000 -0.00001 -0.00001 1.17200 D37 -2.94012 -0.00000 0.00000 -0.00001 -0.00001 -2.94013 D38 -0.89236 -0.00000 0.00000 -0.00001 -0.00001 -0.89237 D39 1.15754 -0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 -0.00000 0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 -0.00000 0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 -0.00000 0.00000 -0.00000 -0.00000 -3.09928 D49 0.04732 -0.00000 0.00000 -0.00000 -0.00000 0.04731 D50 1.12370 -0.00000 0.00000 -0.00000 -0.00000 1.12369 D51 -2.01290 -0.00000 0.00000 -0.00000 -0.00000 -2.01290 D52 -0.98914 -0.00000 0.00000 -0.00000 -0.00000 -0.98915 D53 2.15745 -0.00000 0.00000 -0.00000 -0.00000 2.15744 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06327 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07246 0.00000 0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 -0.00000 0.00000 -0.00000 -0.00000 3.10748 D59 1.01961 0.00000 0.00000 -0.00000 -0.00000 1.01961 D60 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 -0.00000 -0.00000 1.06213 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92771 -0.00000 0.00000 -0.00002 -0.00002 1.92768 D64 -1.24522 -0.00000 0.00000 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0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D88 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11817 0.00000 0.00000 -0.00003 -0.00003 -3.11820 D90 0.02377 -0.00000 0.00000 -0.00003 -0.00003 0.02374 D91 0.02251 -0.00000 0.00000 -0.00004 -0.00004 0.02248 D92 -3.11873 -0.00000 0.00000 -0.00004 -0.00004 -3.11877 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D102 0.00232 -0.00000 0.00000 -0.00001 -0.00001 0.00232 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.545215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714482 2.562703 2 9 0 -3.569193 -1.142786 1.731896 3 9 0 -7.010333 -1.112192 -1.438232 4 8 0 -0.873558 0.290294 -1.258465 5 7 0 -2.130733 2.040710 0.730771 6 7 0 1.550280 -1.017716 0.229857 7 7 0 -1.823389 2.743153 -0.382110 8 7 0 -3.484815 3.761546 0.751179 9 7 0 8.660977 0.929613 -1.670700 10 6 0 -1.561305 -0.209805 -0.138793 11 6 0 -0.886711 -1.562254 0.256174 12 6 0 -1.438160 0.801592 1.025647 13 6 0 -3.038209 -0.457599 -0.476238 14 6 0 -0.805303 -2.513680 -0.940741 15 6 0 0.478427 -1.383322 0.866207 16 6 0 -3.968981 -0.907503 0.461844 17 6 0 -3.519357 -0.242466 -1.770091 18 6 0 2.652172 -0.968545 1.055224 19 6 0 -5.304168 -1.134901 0.170754 20 6 0 -4.850993 -0.456596 -2.113603 21 6 0 -3.122177 2.659630 1.390322 22 6 0 2.404220 -1.316012 2.361013 23 6 0 -5.722410 -0.899789 -1.130749 24 6 0 3.948882 -0.565540 0.491430 25 6 0 -2.665719 3.762731 -0.326395 26 6 0 5.113807 -0.522436 1.273539 27 6 0 4.033880 -0.212357 -0.863950 28 6 0 6.325764 -0.139185 0.723646 29 6 0 5.240890 0.172523 -1.425739 30 6 0 6.396829 0.211548 -0.633226 31 6 0 7.644705 0.607298 -1.205069 32 1 0 -1.527024 -2.012002 1.020951 33 1 0 -0.380171 1.026620 1.182526 34 1 0 -1.859343 0.401270 1.947630 35 1 0 -0.152182 -2.100490 -1.710754 36 1 0 -1.796833 -2.677948 -1.370249 37 1 0 -0.403907 -3.479693 -0.623571 38 1 0 -1.072263 1.245555 -1.315151 39 1 0 -2.815616 0.095750 -2.522171 40 1 0 -5.989074 -1.482717 0.934804 41 1 0 -5.210864 -0.286097 -3.121976 42 1 0 -3.535576 2.282912 2.315557 43 1 0 3.087330 -1.361019 3.197087 44 1 0 -2.680022 4.529069 -1.089379 45 1 0 5.080888 -0.791406 2.324022 46 1 0 3.135446 -0.244083 -1.469712 47 1 0 7.219371 -0.110064 1.337855 48 1 0 5.294607 0.443688 -2.474796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753078 4.678898 0.000000 4 O 4.610996 4.273456 6.297563 0.000000 5 N 5.075898 3.634015 6.201279 2.932833 0.000000 6 N 2.562361 5.336738 8.722130 3.130652 4.811938 7 N 5.930643 4.755774 6.548547 2.772489 1.351441 8 N 7.156460 5.002139 6.401259 4.786118 2.189802 9 N 9.352683 12.862720 15.805473 9.564833 11.111373 10 C 3.861506 2.898542 5.674042 1.405974 2.478952 11 C 2.833196 3.090214 6.369641 2.392956 3.841117 12 C 3.672575 2.969966 6.386109 2.407773 1.449835 13 C 5.017655 2.372189 4.139045 2.420111 2.919235 14 C 3.916183 4.081841 6.380758 2.822743 5.029233 15 C 1.749954 4.146143 7.839992 3.023753 4.306977 16 C 5.229514 1.352117 3.591937 3.738426 3.484742 17 C 6.259409 3.616210 3.612959 2.746971 3.659984 18 C 2.538000 6.260481 9.980078 4.400977 5.660129 19 C 6.536705 2.333959 2.345283 4.868691 4.524246 20 C 7.405276 4.111171 2.355564 4.136314 4.661203 21 C 5.959258 3.843809 6.111065 4.205486 1.342025 22 C 1.711993 6.008948 10.154290 5.140493 5.872910 23 C 7.497793 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641559 11.141222 5.201011 6.619029 25 C 7.072777 5.396010 6.623950 4.017265 2.090255 26 C 4.702403 8.717191 12.437697 6.551344 7.703745 27 C 4.977179 8.087697 11.095681 4.948863 6.754399 28 C 6.077503 9.996697 13.545182 7.479535 8.732945 29 C 6.294682 9.450834 12.318405 6.117869 7.904523 30 C 6.767070 10.331971 13.496382 7.297647 8.827550 31 C 8.191640 11.723484 14.757410 8.524327 10.067837 32 H 2.767167 2.330543 6.076505 3.305045 4.107693 33 H 3.270966 3.895895 7.443248 2.596930 2.072904 34 H 3.416322 2.313923 6.347230 3.356059 2.059650 35 H 4.384984 4.944189 6.934353 2.537872 5.198581 36 H 4.784392 3.888610 5.443969 3.110529 5.176051 37 H 3.821425 4.585673 7.064956 3.851813 5.940625 38 H 5.208234 4.606878 6.390211 0.977354 2.436888 39 H 6.469717 4.494322 4.497744 2.325164 3.851436 40 H 6.938241 2.570356 2.609897 5.841447 5.229049 41 H 8.360963 5.195100 2.599138 4.755746 5.453888 42 H 5.866798 3.475227 6.139348 4.881650 2.131617 43 H 2.446110 6.819363 11.113546 6.186066 6.699452 44 H 8.005936 6.396886 7.120191 4.610761 3.131548 45 H 4.433124 8.677441 12.667087 7.032760 7.909918 46 H 4.909747 7.483993 10.182900 4.049975 6.147768 47 H 6.775521 10.845041 14.532564 8.508623 9.613471 48 H 7.118558 9.938819 12.446156 6.288820 8.243896 6 7 8 9 10 6 N 0.000000 7 N 5.089232 0.000000 8 N 6.961703 2.254286 0.000000 9 N 7.613555 10.717804 12.704551 0.000000 10 C 3.235829 2.974534 4.501507 10.399042 0.000000 11 C 2.497226 4.452113 5.944579 10.053884 1.562112 12 C 3.588027 2.428959 3.609080 10.453671 1.547259 13 C 4.676167 3.424831 4.416695 11.841540 1.535095 14 C 3.026050 5.383574 7.029996 10.099484 2.553919 15 C 1.299030 4.887172 6.495397 8.873539 2.558842 16 C 5.525234 4.317767 4.702993 12.939806 2.577683 17 C 5.504728 3.703610 4.731819 12.237001 2.548758 18 C 1.377612 5.989430 7.754277 6.865814 4.444632 19 C 6.855705 5.240304 5.255676 14.236518 3.867899 20 C 6.839807 4.733165 5.278839 13.590110 3.844844 21 C 6.058169 2.198941 1.324473 12.296566 3.606684 22 C 2.315172 6.471030 7.940648 7.774610 4.816442 23 C 7.399809 5.388307 5.502411 14.509310 4.332995 24 C 2.454827 6.710413 8.605289 5.395751 5.557508 25 C 6.398183 1.323693 1.353545 11.752777 4.127465 26 C 3.746105 7.844102 9.620898 4.833157 6.830047 27 C 2.830774 6.578359 8.656288 4.833733 5.641981 28 C 4.880665 8.714313 10.557647 3.511188 7.934396 29 C 4.216428 7.589554 9.682871 3.511437 6.933416 30 C 5.073957 8.604886 10.590843 2.591975 7.984604 31 C 6.468516 9.740839 11.732110 1.163404 9.303506 32 H 3.329300 4.966680 6.102424 10.940450 2.143384 33 H 2.968759 2.734493 4.159891 9.481174 2.160951 34 H 4.073057 3.303543 3.919835 11.137711 2.194401 35 H 2.799419 5.293308 7.178511 9.319598 2.833969 36 H 4.064465 5.510487 6.986904 11.066642 2.768337 37 H 3.257072 6.387257 7.988584 10.134623 3.502392 38 H 3.793044 1.917695 4.052201 9.744856 1.934180 39 H 5.279632 3.545859 4.959910 11.538306 2.710562 40 H 7.586503 6.078255 5.814407 15.074216 4.730544 41 H 7.581762 5.306431 5.862080 14.000433 4.714285 42 H 6.411726 3.228129 2.153186 12.902619 4.016866 43 H 3.359291 7.332806 8.684252 7.746476 5.836369 44 H 7.099483 2.103222 2.150451 11.912694 4.961055 45 H 4.111196 8.214944 9.827231 5.633538 7.107914 46 H 2.449448 5.890374 8.050173 5.652385 4.881802 47 H 5.847229 9.636941 11.397945 3.494361 8.904533 48 H 4.844671 7.767416 9.924382 3.495017 7.272379 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070684 0.000000 15 C 1.505907 2.910769 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815221 4.491029 17 C 3.574691 3.638350 1.397083 3.634876 4.922793 18 C 3.676229 4.457025 5.914971 4.280824 2.221021 19 C 4.438903 4.407592 2.451919 4.834898 5.829560 20 C 4.749090 4.804722 2.442775 4.687730 6.175824 21 C 4.909980 2.534010 3.634311 6.129021 5.439164 22 C 3.914231 4.585993 6.197330 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178676 6.532382 24 C 4.942847 5.583427 7.054607 5.333726 3.585148 25 C 5.644442 3.478974 4.239385 6.575097 6.147342 26 C 6.174340 6.689004 8.337943 6.626006 4.732209 27 C 5.223898 5.877235 7.086953 5.359074 4.123815 28 C 7.366373 7.826543 9.445904 7.698086 5.979929 29 C 6.586787 7.142459 8.357158 6.633804 5.509512 30 C 7.548997 8.030384 9.460040 7.706630 6.310262 31 C 8.923410 9.354800 10.760570 9.011826 7.720641 32 H 1.094147 2.815001 2.634658 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150027 2.577803 34 H 2.768116 1.089819 2.828872 4.236817 3.133594 35 H 2.167495 4.190908 3.542919 1.090969 2.748222 36 H 2.172176 4.239831 2.696334 1.092975 3.443051 37 H 2.164168 4.703085 4.011771 1.093114 2.718956 38 H 3.222931 2.410460 2.733030 3.787255 3.751527 39 H 3.766809 3.870737 2.131099 3.653957 4.951714 40 H 5.147910 5.092852 3.427756 5.608211 6.468628 41 H 5.633717 5.711317 3.427793 5.397118 7.034026 42 H 5.103220 2.873557 3.943589 6.408211 5.626198 43 H 4.947976 5.465538 7.199425 5.796796 3.498554 44 H 6.490816 4.462021 5.036973 7.289511 6.982584 45 H 6.362581 6.835306 8.594918 6.947816 4.863973 46 H 4.570996 5.313956 6.256724 4.578251 3.716737 47 H 8.305869 8.710995 10.422556 8.681288 6.876334 48 H 7.049163 7.596799 8.616402 6.950414 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647969 6.826226 0.000000 19 C 1.385340 2.783679 8.007078 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782008 4.309075 6.827814 4.543885 4.997715 22 C 6.662688 7.301184 1.373790 8.015564 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925299 7.809830 1.470284 9.276095 9.178010 25 C 4.912320 4.342184 7.250780 5.585281 5.076638 26 C 9.127111 9.158253 2.511239 10.494068 10.524938 27 C 8.141667 7.607456 2.482774 9.440383 8.975648 28 C 10.326694 10.156564 3.780616 11.685566 11.535624 29 C 9.463146 8.776828 3.762801 10.745063 10.134843 30 C 10.483390 9.991463 4.273868 11.805619 11.364482 31 C 11.830085 11.210604 5.702420 13.137787 12.573773 32 H 2.737822 3.858829 4.307628 3.969755 4.826333 33 H 4.140020 4.492551 3.632078 5.471892 5.749143 34 H 2.893271 4.122074 4.798598 4.169403 5.116592 35 H 4.550973 3.846250 4.098333 5.569147 4.994347 36 H 3.348025 3.009740 5.347768 4.130022 3.849010 37 H 4.528139 4.636829 4.296957 5.490133 5.579955 38 H 4.022976 2.899904 4.938859 5.077745 4.220621 39 H 3.352777 1.084096 6.620210 3.867717 2.148203 40 H 2.152984 3.867064 8.657367 1.083441 3.411882 41 H 3.843460 2.165800 8.929841 3.401653 1.084155 42 H 3.715217 4.803157 7.102720 4.405626 5.371469 43 H 7.581474 8.341003 2.220580 8.923400 9.593664 44 H 5.798622 4.892382 7.953324 6.368251 5.533444 45 H 9.240200 9.540823 2.745885 10.611500 10.883330 46 H 7.392152 6.661579 2.670899 8.643597 8.015171 47 H 11.250890 11.180212 4.655768 12.619487 12.558915 48 H 9.811404 8.868674 4.630109 11.037432 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078038 8.854815 0.000000 24 C 7.823657 2.538608 9.812088 0.000000 25 C 2.091005 7.662903 5.632888 7.947057 0.000000 26 C 8.830097 3.025596 11.106151 1.403782 9.024604 27 C 8.033629 3.778126 9.784116 1.403217 7.808644 28 C 9.876305 4.409581 12.213754 2.425958 9.857703 29 C 9.168249 4.960033 11.019565 2.426841 8.752864 30 C 10.034906 5.219181 12.180253 2.803777 9.738318 31 C 11.263830 6.624104 13.452011 4.232348 10.818210 32 H 4.950262 4.211276 4.844388 5.688426 6.038170 33 H 3.198202 3.824865 6.132031 4.664042 3.871289 34 H 2.646796 4.614966 5.108077 6.065535 4.137735 35 H 6.410638 4.871333 5.727611 4.901470 6.527762 36 H 6.153619 5.781525 4.316175 6.398543 6.582320 37 H 7.009711 4.634094 5.932926 5.355585 7.593209 38 H 3.677136 5.671132 5.124487 5.635220 3.138935 39 H 4.687756 7.285962 3.372922 7.434886 4.276757 40 H 5.058224 8.515235 2.162735 9.990033 6.336405 41 H 5.779338 9.439989 2.145526 9.850672 5.539498 42 H 1.081145 6.945178 5.175795 8.213296 3.150622 43 H 7.614985 1.080595 9.826211 2.948837 8.471441 44 H 3.136753 8.480548 6.223370 8.508605 1.081491 45 H 8.948280 2.727844 11.342770 2.165836 9.368820 46 H 7.467877 4.044525 8.888558 2.147345 7.142496 47 H 10.706147 5.068220 13.198764 3.408811 10.746315 48 H 9.523224 5.902198 11.179717 3.409988 8.888109 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718367 2.452914 2.452764 1.428571 32 H 6.810525 6.141272 8.078497 7.520844 8.394518 33 H 5.708910 5.020655 6.821967 6.255306 7.063217 34 H 7.066290 6.558323 8.293745 7.864175 8.652236 35 H 6.255150 4.669607 7.192830 5.859440 7.028238 36 H 7.706672 6.350802 8.763920 7.593274 8.719432 37 H 6.541373 5.516087 7.632985 6.770959 7.737918 38 H 6.935026 5.329333 7.797756 6.404649 7.571099 39 H 8.812793 7.054092 9.703367 8.131134 9.404821 40 H 11.149477 10.262014 12.389709 11.594139 12.599200 41 H 11.223869 9.516796 12.161586 10.598429 11.881922 42 H 9.152465 8.580926 10.278461 9.771253 10.565914 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583572 8.222434 10.304553 9.046185 10.061723 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873727 1.084728 3.410527 2.159900 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383023 3.251861 0.000000 34 H 10.015433 2.606348 1.778875 0.000000 35 H 8.269176 3.059450 4.266364 4.749418 0.000000 36 H 9.998138 2.496822 4.716717 4.527009 1.776029 37 H 9.045540 2.473856 4.854834 4.877627 1.774130 38 H 8.740997 4.034335 2.601021 3.460931 3.492717 39 H 10.555319 4.319351 4.530197 4.581148 3.546230 40 H 13.958050 4.494157 6.149629 4.650796 6.438162 41 H 13.028367 5.806312 6.602087 6.116050 5.556423 42 H 11.840658 4.914933 3.580309 2.546705 6.846368 43 H 6.634977 5.143113 4.667209 5.397813 5.926901 44 H 11.045074 6.969110 4.766342 5.189957 7.122298 45 H 4.580832 6.844877 5.867827 7.052018 6.736329 46 H 4.596553 5.573829 4.583516 6.086265 3.783232 47 H 2.676188 8.956407 7.685650 9.113525 8.221655 48 H 2.676179 8.048933 6.776350 8.410628 6.060042 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990227 4.822132 0.000000 39 H 3.171473 4.712199 2.412100 0.000000 40 H 4.931200 6.132743 6.056467 4.951067 0.000000 41 H 4.521626 6.288714 4.768499 2.498557 4.300578 42 H 6.420166 7.187033 4.508442 5.357763 4.701712 43 H 6.815417 5.592400 6.667589 8.347266 9.354883 44 H 7.266361 8.338942 3.662966 4.661072 7.154629 45 H 8.031794 6.782194 7.433307 9.307384 11.178188 46 H 5.500997 4.869512 4.466288 6.052957 9.516973 47 H 9.758063 8.562474 8.810638 10.753749 13.285693 48 H 7.826440 7.161915 6.521105 8.117821 11.943947 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.485516 7.610402 0.000000 44 H 5.807102 4.167827 9.291355 0.000000 45 H 11.654801 9.148495 2.249661 10.009519 0.000000 46 H 8.508386 8.075673 4.798841 7.533080 4.298456 47 H 13.207264 11.061244 4.700574 11.198705 2.451502 48 H 10.550656 10.212853 6.348173 9.066666 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005068766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3377. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2297 1768. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3377. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000388 -0.000003184 -0.000002286 2 9 0.000000370 -0.000002318 -0.000000615 3 9 -0.000000085 0.000001429 -0.000000194 4 8 -0.000000196 0.000001454 0.000000565 5 7 -0.000000081 -0.000001066 0.000003175 6 7 -0.000000098 -0.000000392 -0.000001276 7 7 0.000000121 0.000000376 0.000003366 8 7 0.000000235 -0.000001414 0.000005314 9 7 -0.000000462 0.000002387 0.000000061 10 6 0.000000113 -0.000000082 0.000000144 11 6 0.000000106 -0.000000311 -0.000001621 12 6 0.000000180 -0.000001500 0.000001256 13 6 -0.000000007 0.000000479 -0.000000036 14 6 -0.000000030 0.000001059 -0.000002871 15 6 0.000000233 -0.000000947 -0.000001638 16 6 -0.000000107 -0.000000820 -0.000000499 17 6 -0.000000279 0.000001996 0.000000280 18 6 0.000000124 -0.000001137 -0.000001476 19 6 0.000000065 -0.000000442 -0.000000607 20 6 -0.000000418 0.000002292 0.000000335 21 6 -0.000000211 -0.000001506 0.000003806 22 6 0.000000481 -0.000002847 -0.000001713 23 6 -0.000000076 0.000001113 -0.000000086 24 6 0.000000161 -0.000000447 -0.000001194 25 6 -0.000000564 0.000000306 0.000005386 26 6 0.000000331 -0.000001335 -0.000001277 27 6 -0.000000150 0.000001260 -0.000000902 28 6 0.000000021 -0.000000677 -0.000000874 29 6 -0.000000343 0.000001940 -0.000000392 30 6 -0.000000187 0.000001039 -0.000000547 31 6 0.000000174 0.000001936 -0.000000450 32 1 0.000000274 -0.000001372 -0.000002136 33 1 0.000000113 -0.000001449 0.000001419 34 1 0.000000226 -0.000002472 0.000000896 35 1 -0.000000162 0.000002077 -0.000002429 36 1 -0.000000077 0.000001567 -0.000002919 37 1 0.000000060 0.000000734 -0.000004123 38 1 -0.000000256 0.000001652 0.000001758 39 1 -0.000000337 0.000002940 0.000000648 40 1 0.000000243 -0.000001440 -0.000000829 41 1 -0.000000445 0.000003575 0.000000515 42 1 0.000000272 -0.000002999 0.000003398 43 1 0.000000608 -0.000003796 -0.000001994 44 1 -0.000000347 0.000001130 0.000006080 45 1 0.000000357 -0.000002681 -0.000001555 46 1 -0.000000181 0.000001935 -0.000000620 47 1 0.000000224 -0.000001332 -0.000001071 48 1 -0.000000381 0.000003292 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 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 0.000000394 RMS 0.000000061 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= -4.55D-13 DEPred=-7.55D-12 R= 6.03D-02 Trust test= 6.03D-02 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.77184061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17139 0.82861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 -0.00000 1.87151 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.091919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714489 2.562706 2 9 0 -3.569192 -1.142775 1.731902 3 9 0 -7.010336 -1.112191 -1.438222 4 8 0 -0.873557 0.290282 -1.258471 5 7 0 -2.130726 2.040711 0.730758 6 7 0 1.550279 -1.017719 0.229861 7 7 0 -1.823382 2.743148 -0.382128 8 7 0 -3.484803 3.761551 0.751160 9 7 0 8.660968 0.929639 -1.670693 10 6 0 -1.561304 -0.209809 -0.138795 11 6 0 -0.886712 -1.562258 0.256178 12 6 0 -1.438155 0.801594 1.025640 13 6 0 -3.038209 -0.457602 -0.476237 14 6 0 -0.805306 -2.513689 -0.940733 15 6 0 0.478425 -1.383326 0.866210 16 6 0 -3.968980 -0.907498 0.461849 17 6 0 -3.519358 -0.242476 -1.770091 18 6 0 2.652171 -0.968549 1.055227 19 6 0 -5.304168 -1.134894 0.170762 20 6 0 -4.850995 -0.456604 -2.113599 21 6 0 -3.122166 2.659638 1.390308 22 6 0 2.404219 -1.316020 2.361016 23 6 0 -5.722412 -0.899789 -1.130742 24 6 0 3.948880 -0.565541 0.491433 25 6 0 -2.665710 3.762727 -0.326416 26 6 0 5.113814 -0.522476 1.273532 27 6 0 4.033868 -0.212314 -0.863936 28 6 0 6.325768 -0.139218 0.723640 29 6 0 5.240876 0.172573 -1.425724 30 6 0 6.396824 0.211561 -0.633221 31 6 0 7.644697 0.607318 -1.205064 32 1 0 -1.527027 -2.012001 1.020957 33 1 0 -0.380165 1.026620 1.182516 34 1 0 -1.859338 0.401277 1.947625 35 1 0 -0.152183 -2.100503 -1.710747 36 1 0 -1.796836 -2.677957 -1.370241 37 1 0 -0.403912 -3.479702 -0.623558 38 1 0 -1.072261 1.245544 -1.315161 39 1 0 -2.815617 0.095735 -2.522173 40 1 0 -5.989074 -1.482705 0.934815 41 1 0 -5.210866 -0.286110 -3.121973 42 1 0 -3.535564 2.282927 2.315546 43 1 0 3.087331 -1.361025 3.197089 44 1 0 -2.680012 4.529061 -1.089405 45 1 0 5.080902 -0.791485 2.324005 46 1 0 3.135427 -0.244011 -1.469690 47 1 0 7.219382 -0.110128 1.337840 48 1 0 5.294586 0.443773 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753078 4.678898 0.000000 4 O 4.611001 4.273457 6.297563 0.000000 5 N 5.075906 3.634014 6.201279 2.932833 0.000000 6 N 2.562361 5.336735 8.722130 3.130651 4.811932 7 N 5.930651 4.755772 6.548546 2.772488 1.351441 8 N 7.156467 5.002139 6.401260 4.786118 2.189802 9 N 9.352683 12.862712 15.805470 9.564825 11.111350 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090214 6.369641 2.392956 3.841117 12 C 3.672582 2.969966 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420112 2.919235 14 C 3.916180 4.081844 6.380760 2.822742 5.029233 15 C 1.749954 4.146142 7.839992 3.023754 4.306977 16 C 5.229515 1.352117 3.591937 3.738426 3.484742 17 C 6.259411 3.616210 3.612958 2.746971 3.659984 18 C 2.538000 6.260479 9.980078 4.400978 5.660126 19 C 6.536705 2.333959 2.345283 4.868691 4.524246 20 C 7.405276 4.111171 2.355564 4.136315 4.661203 21 C 5.959265 3.843809 6.111067 4.205487 1.342025 22 C 1.711993 6.008947 10.154290 5.140497 5.872913 23 C 7.497793 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641555 11.141221 5.201009 6.619021 25 C 7.072785 5.396009 6.623950 4.017264 2.090255 26 C 4.702403 8.717193 12.437700 6.551352 7.703758 27 C 4.977178 8.087685 11.095675 4.948846 6.754361 28 C 6.077503 9.996697 13.545184 7.479540 8.732951 29 C 6.294682 9.450822 12.318399 6.117852 7.904484 30 C 6.767070 10.331965 13.496380 7.297641 8.827533 31 C 8.191640 11.723477 14.757408 8.524319 10.067816 32 H 2.767167 2.330544 6.076504 3.305045 4.107693 33 H 3.270976 3.895894 7.443248 2.596930 2.072904 34 H 3.416328 2.313922 6.347230 3.356059 2.059650 35 H 4.384981 4.944191 6.934356 2.537871 5.198580 36 H 4.784390 3.888614 5.443972 3.110527 5.176051 37 H 3.821419 4.585675 7.064958 3.851813 5.940625 38 H 5.208240 4.606878 6.390210 0.977354 2.436888 39 H 6.469719 4.494322 4.497744 2.325164 3.851437 40 H 6.938240 2.570356 2.609897 5.841447 5.229049 41 H 8.360964 5.195101 2.599138 4.755746 5.453888 42 H 5.866804 3.475228 6.139352 4.881651 2.131617 43 H 2.446111 6.819362 11.113546 6.186070 6.699456 44 H 8.005944 6.396885 7.120189 4.610760 3.131548 45 H 4.433124 8.677449 12.667093 7.032776 7.909953 46 H 4.909746 7.483975 10.182890 4.049943 6.147707 47 H 6.775522 10.845044 14.532568 8.508632 9.613490 48 H 7.118557 9.938803 12.446146 6.288794 8.243840 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961697 2.254286 0.000000 9 N 7.613555 10.717780 12.704521 0.000000 10 C 3.235826 2.974534 4.501508 10.399034 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588021 2.428959 3.609080 10.453654 1.547259 13 C 4.676166 3.424830 4.416696 11.841533 1.535095 14 C 3.026053 5.383572 7.029996 10.099490 2.553919 15 C 1.299030 4.887172 6.495397 8.873539 2.558842 16 C 5.525232 4.317766 4.702994 12.939799 2.577683 17 C 5.504727 3.703609 4.731821 12.236996 2.548759 18 C 1.377612 5.989429 7.754273 6.865814 4.444631 19 C 6.855703 5.240302 5.255676 14.236513 3.867899 20 C 6.839807 4.733164 5.278841 13.590106 3.844844 21 C 6.058162 2.198941 1.324473 12.296539 3.606685 22 C 2.315172 6.471035 7.940652 7.774610 4.816444 23 C 7.399809 5.388306 5.502412 14.509306 4.332995 24 C 2.454827 6.710406 8.605279 5.395751 5.557505 25 C 6.398177 1.323693 1.353545 11.752749 4.127465 26 C 3.746104 7.844119 9.620913 4.833157 6.830053 27 C 2.830774 6.578318 8.656243 4.833733 5.641966 28 C 4.880664 8.714322 10.557654 3.511188 7.934399 29 C 4.216428 7.589512 9.682823 3.511437 6.933401 30 C 5.073957 8.604868 10.590821 2.591975 7.984598 31 C 6.468516 9.740817 11.732083 1.163404 9.303499 32 H 3.329300 4.966680 6.102425 10.940451 2.143384 33 H 2.968751 2.734493 4.159891 9.481155 2.160951 34 H 4.073051 3.303543 3.919835 11.137694 2.194401 35 H 2.799421 5.293306 7.178511 9.319603 2.833969 36 H 4.064467 5.510485 6.986905 11.066647 2.768337 37 H 3.257076 6.387256 7.988585 10.134635 3.502392 38 H 3.793041 1.917694 4.052201 9.744842 1.934180 39 H 5.279631 3.545859 4.959912 11.538302 2.710562 40 H 7.586502 6.078253 5.814407 15.074210 4.730544 41 H 7.581763 5.306430 5.862083 14.000430 4.714285 42 H 6.411719 3.228129 2.153186 12.902592 4.016868 43 H 3.359291 7.332812 8.684256 7.746476 5.836371 44 H 7.099478 2.103222 2.150451 11.912664 4.961054 45 H 4.111195 8.214982 9.827273 5.633538 7.107927 46 H 2.449448 5.890305 8.050103 5.652385 4.881776 47 H 5.847228 9.636963 11.397968 3.494361 8.904540 48 H 4.844671 7.767352 9.924311 3.495016 7.272357 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815223 4.491029 17 C 3.574691 3.638351 1.397083 3.634876 4.922793 18 C 3.676229 4.457022 5.914970 4.280824 2.221021 19 C 4.438903 4.407592 2.451919 4.834900 5.829559 20 C 4.749090 4.804723 2.442775 4.687730 6.175824 21 C 4.909981 2.534010 3.634312 6.129022 5.439163 22 C 3.914231 4.585996 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178678 6.532381 24 C 4.942847 5.583420 7.054605 5.333729 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.689014 8.337948 6.626000 4.732208 27 C 5.223898 5.877205 7.086942 5.359088 4.123814 28 C 7.366372 7.826547 9.445906 7.698082 5.979929 29 C 6.586787 7.142430 8.357146 6.633817 5.509512 30 C 7.548997 8.030370 9.460035 7.706635 6.310261 31 C 8.923409 9.354784 10.760564 9.011832 7.720641 32 H 1.094147 2.815002 2.634657 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150026 2.577802 34 H 2.768116 1.089819 2.828872 4.236817 3.133592 35 H 2.167495 4.190907 3.542920 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718956 38 H 3.222931 2.410460 2.733030 3.787254 3.751528 39 H 3.766808 3.870738 2.131099 3.653956 4.951714 40 H 5.147910 5.092851 3.427756 5.608214 6.468627 41 H 5.633717 5.711317 3.427793 5.397118 7.034027 42 H 5.103221 2.873557 3.943592 6.408213 5.626197 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036972 7.289510 6.982584 45 H 6.362580 6.835332 8.594929 6.947801 4.863973 46 H 4.570996 5.313908 6.256705 4.578276 3.716736 47 H 8.305868 8.711008 10.422562 8.681280 6.876334 48 H 7.049162 7.596757 8.616385 6.950434 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826227 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782008 4.309077 6.827810 4.543886 4.997717 22 C 6.662687 7.301186 1.373790 8.015564 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809830 1.470284 9.276093 9.178010 25 C 4.912319 4.342184 7.250777 5.585280 5.076638 26 C 9.127114 9.158258 2.511239 10.494070 10.524942 27 C 8.141656 7.607446 2.482774 9.440375 8.975640 28 C 10.326695 10.156568 3.780616 11.685567 11.535627 29 C 9.463136 8.776819 3.762801 10.745054 10.134835 30 C 10.483385 9.991460 4.273867 11.805615 11.364479 31 C 11.830079 11.210599 5.702420 13.137782 12.573770 32 H 2.737822 3.858828 4.307628 3.969754 4.826331 33 H 4.140020 4.492552 3.632074 5.471892 5.749143 34 H 2.893270 4.122074 4.798594 4.169403 5.116592 35 H 4.550976 3.846252 4.098333 5.569150 4.994350 36 H 3.348028 3.009739 5.347769 4.130026 3.849010 37 H 4.528141 4.636828 4.296958 5.490135 5.579955 38 H 4.022976 2.899905 4.938860 5.077745 4.220621 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152984 3.867064 8.657365 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715219 4.803161 7.102715 4.405629 5.371473 43 H 7.581474 8.341005 2.220580 8.923399 9.593665 44 H 5.798621 4.892381 7.953323 6.368250 5.533443 45 H 9.240209 9.540834 2.745885 10.611507 10.883339 46 H 7.392136 6.661562 2.670899 8.643584 8.015158 47 H 11.250894 11.180219 4.655768 12.619491 12.558921 48 H 9.811388 8.868659 4.630109 11.037420 10.191856 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078040 8.854815 0.000000 24 C 7.823647 2.538608 9.812087 0.000000 25 C 2.091005 7.662907 5.632888 7.947049 0.000000 26 C 8.830111 3.025596 11.106155 1.403782 9.024622 27 C 8.033589 3.778126 9.784109 1.403217 7.808599 28 C 9.876310 4.409581 12.213756 2.425957 9.857712 29 C 9.168206 4.960033 11.019557 2.426841 8.752816 30 C 10.034885 5.219181 12.180250 2.803777 9.738297 31 C 11.263806 6.624104 13.452007 4.232348 10.818185 32 H 4.950263 4.211276 4.844386 5.688426 6.038171 33 H 3.198202 3.824869 6.132031 4.664033 3.871289 34 H 2.646797 4.614967 5.108077 6.065528 4.137735 35 H 6.410639 4.871331 5.727614 4.901472 6.527761 36 H 6.153621 5.781524 4.316177 6.398545 6.582319 37 H 7.009712 4.634092 5.932927 5.355589 7.593208 38 H 3.677137 5.671138 5.124487 5.635217 3.138934 39 H 4.687758 7.285964 3.372922 7.434886 4.276758 40 H 5.058225 8.515234 2.162735 9.990030 6.336404 41 H 5.779341 9.439990 2.145526 9.850672 5.539498 42 H 1.081145 6.945179 5.175798 8.213286 3.150622 43 H 7.614988 1.080595 9.826211 2.948837 8.471447 44 H 3.136753 8.480553 6.223368 8.508598 1.081491 45 H 8.948317 2.727845 11.342777 2.165836 9.368863 46 H 7.467814 4.044524 8.888546 2.147345 7.142424 47 H 10.706166 5.068220 13.198769 3.408811 10.746339 48 H 9.523162 5.902198 11.179705 3.409988 8.888037 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078496 7.520845 8.394518 33 H 5.708922 5.020618 6.821971 6.255271 7.063200 34 H 7.066298 6.558295 8.293747 7.864148 8.652223 35 H 6.255143 4.669622 7.192825 5.859454 7.028242 36 H 7.706667 6.350814 8.763916 7.593285 8.719436 37 H 6.541363 5.516112 7.632979 6.770983 7.737927 38 H 6.935037 5.329306 7.797763 6.404622 7.571089 39 H 8.812799 7.054082 9.703372 8.131124 9.404818 40 H 11.149479 10.262006 12.389709 11.594130 12.599196 41 H 11.223874 9.516790 12.161589 10.598423 11.881920 42 H 9.152476 8.580887 10.278464 9.771212 10.565893 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583591 8.222388 10.304564 9.046135 10.061703 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383005 3.251863 0.000000 34 H 10.015417 2.606349 1.778875 0.000000 35 H 8.269181 3.059450 4.266362 4.749418 0.000000 36 H 9.998143 2.496822 4.716716 4.527010 1.776029 37 H 9.045551 2.473856 4.854833 4.877627 1.774130 38 H 8.740985 4.034335 2.601022 3.460932 3.492716 39 H 10.555315 4.319350 4.530198 4.581148 3.546230 40 H 13.958044 4.494157 6.149628 4.650795 6.438165 41 H 13.028364 5.806311 6.602087 6.116050 5.556425 42 H 11.840633 4.914936 3.580308 2.546705 6.846369 43 H 6.634977 5.143113 4.667213 5.397814 5.926900 44 H 11.045048 6.969110 4.766342 5.189957 7.122296 45 H 4.580832 6.844875 5.867858 7.052041 6.736315 46 H 4.596553 5.573831 4.583458 6.086224 3.783260 47 H 2.676188 8.956406 7.685665 9.113536 8.221646 48 H 2.676179 8.048934 6.776302 8.410590 6.060063 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990225 4.822131 0.000000 39 H 3.171470 4.712197 2.412100 0.000000 40 H 4.931204 6.132745 6.056466 4.951067 0.000000 41 H 4.521626 6.288714 4.768500 2.498557 4.300578 42 H 6.420169 7.187035 4.508443 5.357766 4.701714 43 H 6.815416 5.592398 6.667594 8.347269 9.354882 44 H 7.266359 8.338940 3.662965 4.661072 7.154627 45 H 8.031781 6.782170 7.433333 9.307395 11.178194 46 H 5.501019 4.869554 4.466239 6.052939 9.516960 47 H 9.758055 8.562460 8.810653 10.753757 13.285696 48 H 7.826458 7.161949 6.521064 8.117805 11.943935 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485517 7.610403 0.000000 44 H 5.807101 4.167826 9.291361 0.000000 45 H 11.654809 9.148528 2.249662 10.009564 0.000000 46 H 8.508374 8.075615 4.798840 7.533005 4.298456 47 H 13.207270 11.061261 4.700575 11.198732 2.451503 48 H 10.550645 10.212795 6.348172 9.066589 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008096408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3011. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2309 2054. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 -0.000003217 -0.000002148 2 9 0.000000338 -0.000002318 -0.000000692 3 9 -0.000000135 0.000001419 -0.000000205 4 8 -0.000000211 0.000001480 0.000000579 5 7 -0.000000033 -0.000000945 0.000002928 6 7 0.000000120 -0.000000319 -0.000001319 7 7 -0.000000074 0.000000322 0.000003748 8 7 -0.000000037 -0.000001144 0.000005348 9 7 -0.000000407 0.000002392 0.000000034 10 6 0.000000023 0.000000013 0.000000129 11 6 0.000000039 -0.000000330 -0.000001681 12 6 0.000000097 -0.000001361 0.000001317 13 6 -0.000000051 0.000000436 -0.000000061 14 6 -0.000000025 0.000001059 -0.000002870 15 6 0.000000204 -0.000000971 -0.000001632 16 6 0.000000046 -0.000000789 -0.000000479 17 6 -0.000000231 0.000001987 0.000000366 18 6 0.000000142 -0.000001181 -0.000001473 19 6 0.000000080 -0.000000473 -0.000000518 20 6 -0.000000330 0.000002329 0.000000295 21 6 0.000000058 -0.000001878 0.000003852 22 6 0.000000450 -0.000002782 -0.000001843 23 6 -0.000000121 0.000001109 -0.000000140 24 6 0.000000125 -0.000000454 -0.000001155 25 6 -0.000000279 0.000000193 0.000005127 26 6 0.000000169 -0.000001346 -0.000001303 27 6 -0.000000166 0.000001211 -0.000000758 28 6 0.000000040 -0.000000685 -0.000000745 29 6 -0.000000437 0.000001928 -0.000000515 30 6 -0.000000215 0.000001020 -0.000000527 31 6 0.000000249 0.000001966 -0.000000481 32 1 0.000000260 -0.000001362 -0.000002128 33 1 0.000000111 -0.000001489 0.000001426 34 1 0.000000261 -0.000002489 0.000000880 35 1 -0.000000153 0.000002080 -0.000002439 36 1 -0.000000071 0.000001574 -0.000002909 37 1 0.000000067 0.000000727 -0.000004110 38 1 -0.000000243 0.000001583 0.000001765 39 1 -0.000000373 0.000002942 0.000000654 40 1 0.000000215 -0.000001452 -0.000000825 41 1 -0.000000455 0.000003576 0.000000521 42 1 0.000000237 -0.000002998 0.000003420 43 1 0.000000536 -0.000003806 -0.000002019 44 1 -0.000000377 0.000001191 0.000006074 45 1 0.000000393 -0.000002616 -0.000001593 46 1 -0.000000170 0.000001906 -0.000000637 47 1 0.000000242 -0.000001298 -0.000001072 48 1 -0.000000355 0.000003261 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000047 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 3.18D-12 DEPred=-1.09D-11 R=-2.92D-01 Trust test=-2.92D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.44884226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32525 0.67475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000017 0.000004 NO Predicted change in Energy=-1.083443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714516 2.562694 2 9 0 -3.569185 -1.142767 1.731906 3 9 0 -7.010345 -1.112176 -1.438201 4 8 0 -0.873560 0.290276 -1.258483 5 7 0 -2.130715 2.040709 0.730754 6 7 0 1.550277 -1.017724 0.229856 7 7 0 -1.823379 2.743142 -0.382137 8 7 0 -3.484786 3.761553 0.751165 9 7 0 8.660965 0.929664 -1.670675 10 6 0 -1.561303 -0.209813 -0.138803 11 6 0 -0.886714 -1.562264 0.256168 12 6 0 -1.438145 0.801590 1.025631 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805309 -2.513693 -0.940745 15 6 0 0.478423 -1.383337 0.866202 16 6 0 -3.968979 -0.907491 0.461855 17 6 0 -3.519365 -0.242477 -1.770090 18 6 0 2.652168 -0.968558 1.055224 19 6 0 -5.304170 -1.134883 0.170775 20 6 0 -4.851005 -0.456600 -2.113591 21 6 0 -3.122147 2.659640 1.390312 22 6 0 2.404217 -1.316041 2.361009 23 6 0 -5.722418 -0.899779 -1.130727 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665704 3.762724 -0.326419 26 6 0 5.113804 -0.522453 1.273542 27 6 0 4.033872 -0.212334 -0.863940 28 6 0 6.325759 -0.139188 0.723654 29 6 0 5.240880 0.172559 -1.425723 30 6 0 6.396821 0.211572 -0.633212 31 6 0 7.644695 0.607337 -1.205049 32 1 0 -1.527030 -2.012008 1.020945 33 1 0 -0.380154 1.026613 1.182500 34 1 0 -1.859323 0.401274 1.947619 35 1 0 -0.152184 -2.100507 -1.710758 36 1 0 -1.796839 -2.677956 -1.370255 37 1 0 -0.403919 -3.479708 -0.623573 38 1 0 -1.072264 1.245537 -1.315174 39 1 0 -2.815626 0.095728 -2.522176 40 1 0 -5.989073 -1.482688 0.934832 41 1 0 -5.210880 -0.286108 -3.121963 42 1 0 -3.535536 2.282933 2.315555 43 1 0 3.087327 -1.361054 3.197082 44 1 0 -2.680011 4.529056 -1.089409 45 1 0 5.080887 -0.791444 2.324019 46 1 0 3.135437 -0.244050 -1.469700 47 1 0 7.219367 -0.110077 1.337862 48 1 0 5.294595 0.443745 -2.474775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611009 4.273456 6.297563 0.000000 5 N 5.075913 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722132 3.130655 4.811923 7 N 5.930663 4.755765 6.548539 2.772488 1.351441 8 N 7.156473 5.002132 6.401260 4.786121 2.189802 9 N 9.352683 12.862702 15.805477 9.564826 11.111329 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672588 2.969963 6.386108 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146137 7.839990 3.023759 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980078 4.400984 5.660118 19 C 6.536698 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661205 21 C 5.959269 3.843804 6.111069 4.205489 1.342025 22 C 1.711993 6.008937 10.154286 5.140505 5.872913 23 C 7.497787 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641546 11.141223 5.201013 6.619008 25 C 7.072795 5.396001 6.623943 4.017265 2.090255 26 C 4.702403 8.717178 12.437697 6.551351 7.703731 27 C 4.977178 8.087682 11.095684 4.948855 6.754360 28 C 6.077503 9.996682 13.545183 7.479538 8.732923 29 C 6.294682 9.450817 12.318409 6.117859 7.904478 30 C 6.767070 10.331955 13.496385 7.297643 8.827514 31 C 8.191641 11.723467 14.757414 8.524321 10.067796 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270989 3.895893 7.443247 2.596929 2.072904 34 H 3.416328 2.313919 6.347230 3.356060 2.059650 35 H 4.384978 4.944198 6.934367 2.537869 5.198580 36 H 4.784387 3.888627 5.443981 3.110521 5.176052 37 H 3.821413 4.585683 7.064962 3.851811 5.940625 38 H 5.208253 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851442 40 H 6.938231 2.570356 2.609896 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755747 5.453891 42 H 5.866803 3.475226 6.139360 4.881654 2.131617 43 H 2.446111 6.819351 11.113540 6.186080 6.699458 44 H 8.005956 6.396876 7.120179 4.610760 3.131548 45 H 4.433124 8.677429 12.667086 7.032772 7.909917 46 H 4.909746 7.483978 10.182903 4.049959 6.147721 47 H 6.775522 10.845026 14.532564 8.508628 9.613454 48 H 7.118558 9.938802 12.446161 6.288804 8.243842 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961688 2.254287 0.000000 9 N 7.613555 10.717766 12.704494 0.000000 10 C 3.235824 2.974532 4.501509 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588011 2.428959 3.609079 10.453635 1.547259 13 C 4.676165 3.424826 4.416697 11.841533 1.535095 14 C 3.026056 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317760 4.702991 12.939796 2.577683 17 C 5.504730 3.703607 4.731826 12.237003 2.548759 18 C 1.377612 5.989428 7.754264 6.865815 4.444629 19 C 6.855702 5.240295 5.255673 14.236512 3.867899 20 C 6.839810 4.733160 5.278845 13.590115 3.844845 21 C 6.058152 2.198942 1.324472 12.296511 3.606687 22 C 2.315172 6.471042 7.940649 7.774611 4.816445 23 C 7.399810 5.388299 5.502412 14.509312 4.332995 24 C 2.454827 6.710400 8.605264 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752731 4.127464 26 C 3.746105 7.844099 9.620880 4.833157 6.830045 27 C 2.830774 6.578325 8.656244 4.833733 5.641968 28 C 4.880665 8.714301 10.557619 3.511189 7.934391 29 C 4.216428 7.589514 9.682818 3.511438 6.933402 30 C 5.073957 8.604857 10.590798 2.591975 7.984594 31 C 6.468516 9.740804 11.732058 1.163403 9.303495 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968738 2.734495 4.159890 9.481130 2.160950 34 H 4.073038 3.303543 3.919834 11.137671 2.194402 35 H 2.799424 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510480 6.986907 11.066655 2.768336 37 H 3.257082 6.387255 7.988586 10.134649 3.502392 38 H 3.793045 1.917694 4.052204 9.744840 1.934180 39 H 5.279636 3.545860 4.959920 11.538312 2.710563 40 H 7.586500 6.078245 5.814401 15.074207 4.730544 41 H 7.581768 5.306427 5.862089 14.000444 4.714285 42 H 6.411706 3.228129 2.153186 12.902558 4.016871 43 H 3.359291 7.332822 8.684255 7.746476 5.836373 44 H 7.099476 2.103222 2.150451 11.912650 4.961053 45 H 4.111196 8.214954 9.827228 5.633538 7.107916 46 H 2.449448 5.890328 8.050121 5.652385 4.881785 47 H 5.847229 9.636935 11.397922 3.494361 8.904530 48 H 4.844671 7.767362 9.924317 3.495017 7.272362 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407590 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175825 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583406 7.054604 5.333734 3.585148 25 C 5.644441 3.478974 4.239382 6.575095 6.147343 26 C 6.174340 6.688989 8.337942 6.626010 4.732209 27 C 5.223898 5.877200 7.086947 5.359088 4.123815 28 C 7.366373 7.826522 9.445901 7.698092 5.979929 29 C 6.586788 7.142421 8.357150 6.633819 5.509512 30 C 7.548998 8.030353 9.460035 7.706642 6.310262 31 C 8.923411 9.354766 10.760564 9.011840 7.720642 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766807 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468623 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873558 3.943599 6.408217 5.626191 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362581 6.835301 8.594919 6.947815 4.863974 46 H 4.570996 5.313914 6.256716 4.578270 3.716737 47 H 8.305869 8.710978 10.422554 8.681293 6.876334 48 H 7.049163 7.596754 8.616393 6.950433 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826230 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782008 4.309084 6.827798 4.543886 4.997724 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809834 1.470284 9.276090 9.178014 25 C 4.912313 4.342184 7.250775 5.585272 5.076636 26 C 9.127105 9.158258 2.511240 10.494062 10.524943 27 C 8.141658 7.607457 2.482774 9.440378 8.975652 28 C 10.326687 10.156568 3.780616 11.685560 11.535629 29 C 9.463137 8.776829 3.762802 10.745058 10.134847 30 C 10.483381 9.991466 4.273868 11.805614 11.364487 31 C 11.830076 11.210606 5.702421 13.137782 12.573779 32 H 2.737820 3.858823 4.307627 3.969751 4.826326 33 H 4.140019 4.492552 3.632063 5.471891 5.749144 34 H 2.893270 4.122076 4.798580 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579956 38 H 4.022974 2.899903 4.938866 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715223 4.803171 7.102698 4.405634 5.371484 43 H 7.581468 8.341007 2.220580 8.923392 9.593665 44 H 5.798613 4.892379 7.953323 6.368240 5.533438 45 H 9.240195 9.540830 2.745886 10.611494 10.883335 46 H 7.392144 6.661578 2.670899 8.643593 8.015174 47 H 11.250882 11.180217 4.655769 12.619481 12.558920 48 H 9.811393 8.868674 4.630109 11.037428 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823629 2.538609 9.812088 0.000000 25 C 2.091004 7.662912 5.632882 7.947041 0.000000 26 C 8.830075 3.025596 11.106151 1.403782 9.024597 27 C 8.033585 3.778126 9.784117 1.403217 7.808606 28 C 9.876274 4.409581 12.213754 2.425957 9.857686 29 C 9.168197 4.960033 11.019566 2.426841 8.752818 30 C 10.034860 5.219181 12.180254 2.803777 9.738283 31 C 11.263779 6.624105 13.452012 4.232348 10.818169 32 H 4.950265 4.211275 4.844382 5.688427 6.038170 33 H 3.198201 3.824870 6.132031 4.664016 3.871289 34 H 2.646796 4.614958 5.108078 6.065509 4.137734 35 H 6.410640 4.871331 5.727625 4.901477 6.527761 36 H 6.153626 5.781524 4.316185 6.398550 6.582316 37 H 7.009714 4.634092 5.932931 5.355598 7.593207 38 H 3.677140 5.671148 5.124484 5.635220 3.138936 39 H 4.687767 7.285969 3.372922 7.434893 4.276761 40 H 5.058223 8.515225 2.162735 9.990026 6.336394 41 H 5.779348 9.439992 2.145526 9.850680 5.539498 42 H 1.081145 6.945167 5.175806 8.213263 3.150622 43 H 7.614983 1.080595 9.826206 2.948837 8.471454 44 H 3.136752 8.480561 6.223360 8.508594 1.081491 45 H 8.948271 2.727844 11.342769 2.165836 9.368828 46 H 7.467827 4.044525 8.888559 2.147345 7.142448 47 H 10.706119 5.068220 13.198764 3.408811 10.746304 48 H 9.523163 5.902198 11.179718 3.409988 8.888049 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708893 5.020610 6.821942 6.255258 7.063178 34 H 7.066269 6.558287 8.293718 7.864136 8.652201 35 H 6.255153 4.669621 7.192835 5.859455 7.028249 36 H 7.706676 6.350814 8.763926 7.593287 8.719442 37 H 6.541381 5.516112 7.632997 6.770986 7.737939 38 H 6.935032 5.329317 7.797757 6.404630 7.571089 39 H 8.812802 7.054096 9.703376 8.131137 9.404827 40 H 11.149469 10.262007 12.389700 11.594132 12.599192 41 H 11.223878 9.516804 12.161595 10.598438 11.881932 42 H 9.152435 8.580879 10.278422 9.771198 10.565864 43 H 2.917168 4.325206 4.254203 5.325419 5.300665 44 H 9.583571 8.222399 10.304542 9.046142 10.061693 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382981 3.251867 0.000000 34 H 10.015395 2.606353 1.778875 0.000000 35 H 8.269189 3.059450 4.266356 4.749416 0.000000 36 H 9.998150 2.496823 4.716715 4.527014 1.776029 37 H 9.045564 2.473855 4.854832 4.877628 1.774130 38 H 8.740984 4.034336 2.601023 3.460933 3.492713 39 H 10.555324 4.319345 4.530198 4.581150 3.546233 40 H 13.958041 4.494154 6.149627 4.650794 6.438176 41 H 13.028377 5.806305 6.602088 6.116052 5.556433 42 H 11.840601 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667218 5.397807 5.926899 44 H 11.045035 6.969109 4.766343 5.189957 7.122295 45 H 4.580832 6.844877 5.867824 7.052005 6.736328 46 H 4.596554 5.573830 4.583462 6.086226 3.783252 47 H 2.676188 8.956407 7.685630 9.113501 8.221658 48 H 2.676179 8.048934 6.776295 8.410584 6.060062 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508447 5.357777 4.701717 43 H 6.815416 5.592396 6.667607 8.347274 9.354871 44 H 7.266354 8.338939 3.662966 4.661074 7.154615 45 H 8.031794 6.782194 7.433323 9.307395 11.178178 46 H 5.501012 4.869543 4.466262 6.052958 9.516968 47 H 9.758067 8.562483 8.810643 10.753759 13.285683 48 H 7.826457 7.161947 6.521076 8.117823 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610391 0.000000 44 H 5.807098 4.167826 9.291373 0.000000 45 H 11.654809 9.148476 2.249661 10.009533 0.000000 46 H 8.508393 8.075623 4.798841 7.533034 4.298456 47 H 13.207274 11.061208 4.700574 11.198700 2.451503 48 H 10.550666 10.212791 6.348173 9.066606 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009965467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 814 238. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000482 -0.000003035 -0.000002022 2 9 0.000000289 -0.000002337 -0.000000767 3 9 -0.000000183 0.000001419 -0.000000223 4 8 -0.000000202 0.000001470 0.000000627 5 7 0.000000021 -0.000001139 0.000003044 6 7 0.000000069 -0.000000097 -0.000001432 7 7 -0.000000310 0.000000387 0.000003736 8 7 -0.000000098 -0.000001108 0.000005167 9 7 -0.000000264 0.000002438 -0.000000036 10 6 -0.000000052 0.000000131 0.000000093 11 6 0.000000157 -0.000000408 -0.000001678 12 6 0.000000150 -0.000001387 0.000001320 13 6 -0.000000025 0.000000407 0.000000054 14 6 -0.000000017 0.000001144 -0.000002836 15 6 0.000000171 -0.000001212 -0.000001693 16 6 0.000000132 -0.000000744 -0.000000464 17 6 -0.000000246 0.000001984 0.000000346 18 6 0.000000276 -0.000001218 -0.000001462 19 6 0.000000069 -0.000000493 -0.000000471 20 6 -0.000000256 0.000002368 0.000000240 21 6 0.000000132 -0.000001877 0.000003812 22 6 0.000000374 -0.000002858 -0.000001893 23 6 -0.000000147 0.000001071 -0.000000119 24 6 0.000000069 -0.000000426 -0.000001188 25 6 -0.000000183 0.000000401 0.000005123 26 6 0.000000133 -0.000001374 -0.000001273 27 6 -0.000000114 0.000001191 -0.000000604 28 6 0.000000182 -0.000000585 -0.000001036 29 6 -0.000000211 0.000001995 -0.000000505 30 6 -0.000000172 0.000001020 -0.000000497 31 6 -0.000000190 0.000001810 -0.000000269 32 1 0.000000237 -0.000001337 -0.000002144 33 1 0.000000136 -0.000001498 0.000001444 34 1 0.000000294 -0.000002504 0.000000856 35 1 -0.000000161 0.000002056 -0.000002450 36 1 -0.000000086 0.000001576 -0.000002915 37 1 0.000000073 0.000000712 -0.000004094 38 1 -0.000000261 0.000001487 0.000001861 39 1 -0.000000389 0.000002948 0.000000639 40 1 0.000000196 -0.000001453 -0.000000828 41 1 -0.000000445 0.000003568 0.000000538 42 1 0.000000246 -0.000003074 0.000003446 43 1 0.000000525 -0.000003821 -0.000002018 44 1 -0.000000367 0.000001193 0.000006075 45 1 0.000000364 -0.000002652 -0.000001634 46 1 -0.000000221 0.000001937 -0.000000667 47 1 0.000000202 -0.000001338 -0.000001104 48 1 -0.000000377 0.000003263 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000028 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 6.37D-12 DEPred=-1.08D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.08851065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80916 0.19084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 0.00000 2.64953 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0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 -0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 -0.00000 -0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 -0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 0.00000 2.08610 A65 2.07163 0.00000 -0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 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0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 0.00000 0.00000 0.00000 0.00001 -3.11819 D90 0.02375 0.00000 0.00000 0.00000 0.00000 0.02375 D91 0.02249 0.00000 0.00001 0.00000 0.00001 0.02249 D92 -3.11876 0.00000 0.00000 0.00000 0.00001 -3.11875 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000007 0.000004 NO Predicted change in Energy=-1.642208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714502 2.562699 2 9 0 -3.569190 -1.142773 1.731903 3 9 0 -7.010340 -1.112182 -1.438213 4 8 0 -0.873558 0.290280 -1.258476 5 7 0 -2.130721 2.040709 0.730758 6 7 0 1.550277 -1.017721 0.229857 7 7 0 -1.823382 2.743145 -0.382130 8 7 0 -3.484794 3.761552 0.751167 9 7 0 8.660968 0.929649 -1.670685 10 6 0 -1.561304 -0.209812 -0.138798 11 6 0 -0.886713 -1.562261 0.256172 12 6 0 -1.438150 0.801591 1.025636 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805308 -2.513690 -0.940741 15 6 0 0.478424 -1.383332 0.866205 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519361 -0.242475 -1.770090 18 6 0 2.652169 -0.968553 1.055224 19 6 0 -5.304169 -1.134889 0.170767 20 6 0 -4.850999 -0.456600 -2.113596 21 6 0 -3.122156 2.659638 1.390313 22 6 0 2.404218 -1.316030 2.361011 23 6 0 -5.722415 -0.899783 -1.130736 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665707 3.762726 -0.326414 26 6 0 5.113807 -0.522455 1.273538 27 6 0 4.033872 -0.212333 -0.863941 28 6 0 6.325762 -0.139194 0.723649 29 6 0 5.240880 0.172557 -1.425727 30 6 0 6.396823 0.211566 -0.633217 31 6 0 7.644697 0.607326 -1.205057 32 1 0 -1.527028 -2.012006 1.020950 33 1 0 -0.380159 1.026616 1.182509 34 1 0 -1.859330 0.401274 1.947623 35 1 0 -0.152184 -2.100504 -1.710754 36 1 0 -1.796838 -2.677955 -1.370250 37 1 0 -0.403916 -3.479705 -0.623568 38 1 0 -1.072263 1.245541 -1.315165 39 1 0 -2.815621 0.095733 -2.522174 40 1 0 -5.989074 -1.482697 0.934821 41 1 0 -5.210873 -0.286106 -3.121969 42 1 0 -3.535549 2.282928 2.315554 43 1 0 3.087329 -1.361040 3.197085 44 1 0 -2.680012 4.529060 -1.089403 45 1 0 5.080891 -0.791448 2.324016 46 1 0 3.135436 -0.244045 -1.469700 47 1 0 7.219372 -0.110087 1.337855 48 1 0 5.294594 0.443743 -2.474779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611004 4.273457 6.297563 0.000000 5 N 5.075908 3.634011 6.201277 2.932833 0.000000 6 N 2.562360 5.336733 8.722130 3.130652 4.811927 7 N 5.930655 4.755769 6.548541 2.772488 1.351442 8 N 7.156468 5.002136 6.401261 4.786120 2.189802 9 N 9.352683 12.862709 15.805474 9.564826 11.111342 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672584 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916178 4.081848 6.380763 2.822740 5.029233 15 C 1.749953 4.146141 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260475 9.980078 4.400980 5.660121 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661204 21 C 5.959265 3.843807 6.111069 4.205488 1.342025 22 C 1.711993 6.008943 10.154288 5.140500 5.872912 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641552 11.141222 5.201010 6.619014 25 C 7.072789 5.396005 6.623946 4.017265 2.090255 26 C 4.702402 8.717185 12.437697 6.551349 7.703739 27 C 4.977178 8.087686 11.095681 4.948853 6.754366 28 C 6.077503 9.996690 13.545182 7.479537 8.732933 29 C 6.294682 9.450822 12.318405 6.117858 7.904487 30 C 6.767069 10.331961 13.496383 7.297642 8.827524 31 C 8.191640 11.723474 14.757411 8.524321 10.067808 32 H 2.767166 2.330546 6.076503 3.305045 4.107694 33 H 3.270980 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313922 6.347231 3.356059 2.059650 35 H 4.384980 4.944195 6.934362 2.537870 5.198580 36 H 4.784389 3.888620 5.443976 3.110524 5.176051 37 H 3.821417 4.585679 7.064960 3.851812 5.940625 38 H 5.208245 4.606877 6.390209 0.977354 2.436889 39 H 6.469719 4.494322 4.497744 2.325164 3.851439 40 H 6.938236 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453889 42 H 5.866801 3.475227 6.139357 4.881652 2.131617 43 H 2.446111 6.819358 11.113544 6.186074 6.699456 44 H 8.005949 6.396881 7.120183 4.610761 3.131548 45 H 4.433123 8.677437 12.667087 7.032769 7.909925 46 H 4.909746 7.483981 10.182899 4.049957 6.147725 47 H 6.775521 10.845034 14.532565 8.508627 9.613465 48 H 7.118558 9.938806 12.446155 6.288804 8.243850 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961692 2.254286 0.000000 9 N 7.613556 10.717776 12.704510 0.000000 10 C 3.235825 2.974533 4.501509 10.399033 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453646 1.547259 13 C 4.676165 3.424827 4.416697 11.841534 1.535095 14 C 3.026054 5.383571 7.029997 10.099494 2.553918 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525231 4.317762 4.702992 12.939799 2.577683 17 C 5.504728 3.703607 4.731824 12.237000 2.548759 18 C 1.377612 5.989428 7.754268 6.865815 4.444630 19 C 6.855703 5.240298 5.255675 14.236514 3.867899 20 C 6.839808 4.733161 5.278843 13.590111 3.844845 21 C 6.058157 2.198941 1.324473 12.296527 3.606686 22 C 2.315172 6.471038 7.940649 7.774610 4.816444 23 C 7.399809 5.388301 5.502413 14.509310 4.332995 24 C 2.454827 6.710403 8.605271 5.395752 5.557503 25 C 6.398175 1.323693 1.353545 11.752743 4.127465 26 C 3.746104 7.844104 9.620890 4.833157 6.830047 27 C 2.830775 6.578328 8.656250 4.833733 5.641970 28 C 4.880665 8.714308 10.557632 3.511189 7.934393 29 C 4.216428 7.589520 9.682827 3.511438 6.933404 30 C 5.073957 8.604865 10.590811 2.591975 7.984596 31 C 6.468517 9.740814 11.732073 1.163403 9.303498 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734494 4.159890 9.481144 2.160950 34 H 4.073044 3.303544 3.919835 11.137684 2.194401 35 H 2.799422 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986906 11.066651 2.768336 37 H 3.257080 6.387255 7.988586 10.134642 3.502392 38 H 3.793042 1.917694 4.052203 9.744843 1.934180 39 H 5.279633 3.545858 4.959917 11.538307 2.710562 40 H 7.586501 6.078248 5.814404 15.074210 4.730544 41 H 7.581764 5.306427 5.862087 14.000437 4.714285 42 H 6.411712 3.228129 2.153186 12.902577 4.016869 43 H 3.359291 7.332817 8.684254 7.746475 5.836371 44 H 7.099477 2.103222 2.150451 11.912660 4.961054 45 H 4.111195 8.214959 9.827238 5.633539 7.107918 46 H 2.449448 5.890329 8.050124 5.652385 4.881785 47 H 5.847229 9.636943 11.397936 3.494361 8.904533 48 H 4.844671 7.767368 9.924326 3.495017 7.272364 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583413 7.054604 5.333731 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688998 8.337943 6.626007 4.732208 27 C 5.223898 5.877207 7.086946 5.359086 4.123815 28 C 7.366372 7.826531 9.445902 7.698089 5.979929 29 C 6.586788 7.142430 8.357150 6.633817 5.509512 30 C 7.548998 8.030362 9.460035 7.706638 6.310262 31 C 8.923411 9.354776 10.760565 9.011836 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787253 3.751530 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608219 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835309 8.594921 6.947811 4.863973 46 H 4.570996 5.313919 6.256714 4.578269 3.716737 47 H 8.305869 8.710988 10.422556 8.681289 6.876334 48 H 7.049163 7.596763 8.616392 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826227 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782009 4.309081 6.827803 4.543887 4.997721 22 C 6.662685 7.301186 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809831 1.470284 9.276092 9.178011 25 C 4.912316 4.342184 7.250775 5.585276 5.076637 26 C 9.127109 9.158256 2.511239 10.494065 10.524941 27 C 8.141659 7.607453 2.482774 9.440378 8.975647 28 C 10.326691 10.156566 3.780616 11.685563 11.535627 29 C 9.463138 8.776825 3.762801 10.745058 10.134842 30 C 10.483384 9.991463 4.273868 11.805615 11.364483 31 C 11.830079 11.210603 5.702421 13.137783 12.573775 32 H 2.737822 3.858826 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632068 5.471892 5.749143 34 H 2.893271 4.122075 4.798586 4.169404 5.116593 35 H 4.550980 3.846255 4.098334 5.569155 4.994354 36 H 3.348033 3.009738 5.347770 4.130032 3.849011 37 H 4.528143 4.636828 4.296962 5.490138 5.579955 38 H 4.022975 2.899903 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715222 4.803166 7.102705 4.405632 5.371479 43 H 7.581472 8.341006 2.220580 8.923396 9.593665 44 H 5.798616 4.892380 7.953322 6.368244 5.533440 45 H 9.240200 9.540828 2.745885 10.611499 10.883334 46 H 7.392143 6.661573 2.670899 8.643591 8.015168 47 H 11.250887 11.180216 4.655769 12.619485 12.558919 48 H 9.811394 8.868669 4.630109 11.037426 10.191866 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078042 8.854814 0.000000 24 C 7.823637 2.538608 9.812088 0.000000 25 C 2.091004 7.662908 5.632884 7.947045 0.000000 26 C 8.830087 3.025596 11.106152 1.403782 9.024603 27 C 8.033592 3.778126 9.784114 1.403217 7.808610 28 C 9.876288 4.409581 12.213754 2.425957 9.857694 29 C 9.168207 4.960033 11.019563 2.426841 8.752824 30 C 10.034874 5.219180 12.180252 2.803777 9.738291 31 C 11.263794 6.624105 13.452010 4.232348 10.818179 32 H 4.950264 4.211275 4.844385 5.688427 6.038171 33 H 3.198201 3.824868 6.132031 4.664024 3.871289 34 H 2.646797 4.614961 5.108078 6.065518 4.137735 35 H 6.410640 4.871331 5.727620 4.901474 6.527762 36 H 6.153623 5.781524 4.316181 6.398547 6.582318 37 H 7.009713 4.634093 5.932929 5.355594 7.593208 38 H 3.677138 5.671141 5.124485 5.635217 3.138936 39 H 4.687763 7.285965 3.372922 7.434888 4.276760 40 H 5.058224 8.515231 2.162735 9.990029 6.336399 41 H 5.779345 9.439991 2.145526 9.850675 5.539498 42 H 1.081145 6.945171 5.175803 8.213273 3.150622 43 H 7.614985 1.080595 9.826209 2.948836 8.471449 44 H 3.136753 8.480556 6.223364 8.508595 1.081491 45 H 8.948283 2.727844 11.342771 2.165836 9.368834 46 H 7.467831 4.044525 8.888555 2.147345 7.142449 47 H 10.706135 5.068220 13.198765 3.408811 10.746314 48 H 9.523172 5.902198 11.179714 3.409988 8.888055 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520846 8.394519 33 H 5.708903 5.020619 6.821953 6.255269 7.063190 34 H 7.066279 6.558295 8.293729 7.864145 8.652213 35 H 6.255149 4.669619 7.192832 5.859453 7.028246 36 H 7.706673 6.350812 8.763923 7.593285 8.719439 37 H 6.541376 5.516109 7.632991 6.770982 7.737933 38 H 6.935031 5.329316 7.797757 6.404630 7.571089 39 H 8.812798 7.054090 9.703372 8.131131 9.404822 40 H 11.149474 10.262008 12.389705 11.594133 12.599195 41 H 11.223874 9.516797 12.161591 10.598431 11.881925 42 H 9.152450 8.580888 10.278438 9.771211 10.565879 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583575 8.222400 10.304548 9.046146 10.061699 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382995 3.251865 0.000000 34 H 10.015407 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045558 2.473855 4.854833 4.877627 1.774130 38 H 8.740986 4.034335 2.601022 3.460932 3.492715 39 H 10.555320 4.319347 4.530198 4.581149 3.546232 40 H 13.958044 4.494157 6.149628 4.650796 6.438171 41 H 13.028371 5.806308 6.602087 6.116051 5.556429 42 H 11.840619 4.914938 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397810 5.926899 44 H 11.045044 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844876 5.867833 7.052016 6.736324 46 H 4.596554 5.573831 4.583470 6.086232 3.783251 47 H 2.676188 8.956407 7.685642 9.113514 8.221654 48 H 2.676179 8.048935 6.776306 8.410593 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931211 6.132749 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357772 4.701717 43 H 6.815416 5.592398 6.667599 8.347271 9.354878 44 H 7.266357 8.338940 3.662966 4.661073 7.154620 45 H 8.031790 6.782188 7.433321 9.307391 11.178185 46 H 5.501012 4.869542 4.466259 6.052951 9.516967 47 H 9.758064 8.562477 8.810643 10.753755 13.285689 48 H 7.826455 7.161944 6.521077 8.117816 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610396 0.000000 44 H 5.807099 4.167826 9.291366 0.000000 45 H 11.654806 9.148492 2.249660 10.009537 0.000000 46 H 8.508385 8.075628 4.798841 7.533033 4.298456 47 H 13.207270 11.061227 4.700574 11.198708 2.451503 48 H 10.550657 10.212802 6.348173 9.066611 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008975859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3208 642. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000488 -0.000003232 -0.000002211 2 9 0.000000351 -0.000002324 -0.000000661 3 9 -0.000000133 0.000001425 -0.000000213 4 8 -0.000000185 0.000001454 0.000000573 5 7 -0.000000039 -0.000001122 0.000003081 6 7 -0.000000069 -0.000000346 -0.000001358 7 7 0.000000010 0.000000421 0.000003577 8 7 0.000000124 -0.000001229 0.000005229 9 7 -0.000000375 0.000002410 0.000000022 10 6 0.000000031 0.000000008 0.000000129 11 6 0.000000133 -0.000000341 -0.000001630 12 6 0.000000159 -0.000001477 0.000001286 13 6 -0.000000038 0.000000425 0.000000050 14 6 -0.000000029 0.000001091 -0.000002838 15 6 0.000000131 -0.000000942 -0.000001656 16 6 0.000000063 -0.000000760 -0.000000561 17 6 -0.000000277 0.000001984 0.000000307 18 6 0.000000296 -0.000001195 -0.000001366 19 6 0.000000038 -0.000000470 -0.000000542 20 6 -0.000000300 0.000002339 0.000000278 21 6 -0.000000057 -0.000001627 0.000003796 22 6 0.000000375 -0.000002788 -0.000001790 23 6 -0.000000135 0.000001091 -0.000000080 24 6 0.000000107 -0.000000452 -0.000001202 25 6 -0.000000497 0.000000271 0.000005299 26 6 0.000000284 -0.000001330 -0.000001278 27 6 -0.000000131 0.000001228 -0.000000798 28 6 0.000000085 -0.000000649 -0.000000926 29 6 -0.000000272 0.000001962 -0.000000458 30 6 -0.000000203 0.000001026 -0.000000512 31 6 0.000000016 0.000001889 -0.000000382 32 1 0.000000257 -0.000001353 -0.000002147 33 1 0.000000108 -0.000001470 0.000001426 34 1 0.000000252 -0.000002468 0.000000880 35 1 -0.000000158 0.000002066 -0.000002447 36 1 -0.000000072 0.000001567 -0.000002914 37 1 0.000000067 0.000000721 -0.000004118 38 1 -0.000000264 0.000001601 0.000001764 39 1 -0.000000371 0.000002940 0.000000646 40 1 0.000000226 -0.000001445 -0.000000815 41 1 -0.000000450 0.000003570 0.000000521 42 1 0.000000256 -0.000003034 0.000003444 43 1 0.000000543 -0.000003802 -0.000002025 44 1 -0.000000351 0.000001141 0.000006086 45 1 0.000000383 -0.000002646 -0.000001588 46 1 -0.000000205 0.000001923 -0.000000653 47 1 0.000000207 -0.000001324 -0.000001081 48 1 -0.000000378 0.000003273 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000038 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= -1.86D-11 DEPred=-1.64D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.67658998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65606 0.34394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 -0.00000 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0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.581634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714526 2.562692 2 9 0 -3.569185 -1.142761 1.731909 3 9 0 -7.010348 -1.112171 -1.438194 4 8 0 -0.873560 0.290269 -1.258486 5 7 0 -2.130708 2.040708 0.730748 6 7 0 1.550275 -1.017726 0.229856 7 7 0 -1.823374 2.743138 -0.382145 8 7 0 -3.484775 3.761556 0.751159 9 7 0 8.660960 0.929682 -1.670669 10 6 0 -1.561302 -0.209817 -0.138804 11 6 0 -0.886715 -1.562268 0.256167 12 6 0 -1.438140 0.801588 1.025627 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805312 -2.513698 -0.940744 15 6 0 0.478422 -1.383342 0.866201 16 6 0 -3.968980 -0.907488 0.461857 17 6 0 -3.519366 -0.242480 -1.770089 18 6 0 2.652167 -0.968563 1.055224 19 6 0 -5.304171 -1.134877 0.170779 20 6 0 -4.851007 -0.456602 -2.113588 21 6 0 -3.122137 2.659644 1.390307 22 6 0 2.404216 -1.316050 2.361008 23 6 0 -5.722420 -0.899776 -1.130723 24 6 0 3.948875 -0.565544 0.491435 25 6 0 -2.665696 3.762723 -0.326427 26 6 0 5.113803 -0.522460 1.273541 27 6 0 4.033867 -0.212324 -0.863936 28 6 0 6.325757 -0.139190 0.723655 29 6 0 5.240875 0.172574 -1.425718 30 6 0 6.396817 0.211581 -0.633208 31 6 0 7.644690 0.607351 -1.205044 32 1 0 -1.527032 -2.012010 1.020946 33 1 0 -0.380148 1.026610 1.182494 34 1 0 -1.859318 0.401276 1.947616 35 1 0 -0.152186 -2.100515 -1.710757 36 1 0 -1.796842 -2.677961 -1.370254 37 1 0 -0.403923 -3.479714 -0.623570 38 1 0 -1.072263 1.245531 -1.315179 39 1 0 -2.815627 0.095721 -2.522177 40 1 0 -5.989074 -1.482679 0.934838 41 1 0 -5.210883 -0.286111 -3.121961 42 1 0 -3.535525 2.282940 2.315553 43 1 0 3.087328 -1.361066 3.197081 44 1 0 -2.680003 4.529053 -1.089419 45 1 0 5.080888 -0.791460 2.324016 46 1 0 3.135432 -0.244034 -1.469695 47 1 0 7.219366 -0.110085 1.337861 48 1 0 5.294588 0.443769 -2.474768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611012 4.273456 6.297563 0.000000 5 N 5.075918 3.634008 6.201277 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130653 4.811917 7 N 5.930669 4.755764 6.548538 2.772488 1.351442 8 N 7.156478 5.002132 6.401261 4.786121 2.189802 9 N 9.352683 12.862697 15.805477 9.564822 11.111313 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672593 2.969963 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081854 6.380769 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260468 9.980077 4.400984 5.660114 19 C 6.536698 2.333959 2.345283 4.868691 4.524242 20 C 7.405274 4.111171 2.355564 4.136315 4.661205 21 C 5.959273 3.843804 6.111071 4.205490 1.342025 22 C 1.711993 6.008936 10.154286 5.140508 5.872914 23 C 7.497787 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641543 11.141223 5.201012 6.619000 25 C 7.072801 5.396000 6.623943 4.017266 2.090255 26 C 4.702403 8.717176 12.437697 6.551352 7.703727 27 C 4.977178 8.087677 11.095683 4.948850 6.754344 28 C 6.077503 9.996679 13.545183 7.479538 8.732915 29 C 6.294682 9.450813 12.318408 6.117853 7.904461 30 C 6.767070 10.331951 13.496384 7.297640 8.827501 31 C 8.191641 11.723462 14.757414 8.524317 10.067782 32 H 2.767164 2.330547 6.076499 3.305045 4.107695 33 H 3.270995 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944200 6.934371 2.537868 5.198579 36 H 4.784385 3.888631 5.443983 3.110519 5.176052 37 H 3.821409 4.585685 7.064964 3.851811 5.940625 38 H 5.208257 4.606875 6.390207 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851443 40 H 6.938230 2.570356 2.609896 5.841447 5.229043 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475227 6.139363 4.881654 2.131617 43 H 2.446111 6.819350 11.113540 6.186082 6.699460 44 H 8.005962 6.396875 7.120178 4.610761 3.131548 45 H 4.433124 8.677428 12.667086 7.032774 7.909918 46 H 4.909746 7.483973 10.182902 4.049951 6.147701 47 H 6.775522 10.845023 14.532564 8.508629 9.613449 48 H 7.118558 9.938797 12.446160 6.288796 8.243821 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613556 10.717750 12.704473 0.000000 10 C 3.235821 2.974532 4.501510 10.399024 0.000000 11 C 2.497226 4.452111 5.944580 10.053885 1.562112 12 C 3.588005 2.428959 3.609080 10.453623 1.547259 13 C 4.676164 3.424825 4.416698 11.841529 1.535095 14 C 3.026059 5.383569 7.029999 10.099503 2.553918 15 C 1.299030 4.887174 6.495394 8.873540 2.558842 16 C 5.525228 4.317758 4.702991 12.939792 2.577683 17 C 5.504730 3.703606 4.731828 12.237001 2.548759 18 C 1.377612 5.989426 7.754259 6.865815 4.444628 19 C 6.855701 5.240294 5.255673 14.236510 3.867899 20 C 6.839810 4.733159 5.278847 13.590114 3.844845 21 C 6.058146 2.198942 1.324472 12.296492 3.606687 22 C 2.315172 6.471045 7.940650 7.774611 4.816446 23 C 7.399810 5.388298 5.502414 14.509310 4.332995 24 C 2.454827 6.710394 8.605255 5.395752 5.557499 25 C 6.398168 1.323693 1.353545 11.752712 4.127464 26 C 3.746105 7.844097 9.620874 4.833157 6.830044 27 C 2.830774 6.578310 8.656226 4.833733 5.641963 28 C 4.880665 8.714296 10.557609 3.511189 7.934389 29 C 4.216428 7.589496 9.682797 3.511438 6.933396 30 C 5.073957 8.604845 10.590782 2.591975 7.984590 31 C 6.468517 9.740790 11.732039 1.163403 9.303490 32 H 3.329300 4.966681 6.102426 10.940453 2.143384 33 H 2.968731 2.734495 4.159890 9.481116 2.160950 34 H 4.073032 3.303544 3.919835 11.137659 2.194402 35 H 2.799426 5.293303 7.178514 9.319616 2.833969 36 H 4.064471 5.510479 6.986908 11.066660 2.768335 37 H 3.257087 6.387254 7.988587 10.134658 3.502392 38 H 3.793042 1.917694 4.052204 9.744832 1.934180 39 H 5.279636 3.545859 4.959923 11.538310 2.710563 40 H 7.586499 6.078243 5.814401 15.074204 4.730544 41 H 7.581768 5.306426 5.862092 14.000444 4.714285 42 H 6.411699 3.228129 2.153186 12.902539 4.016872 43 H 3.359291 7.332826 8.684257 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912631 4.961053 45 H 4.111196 8.214958 9.827229 5.633539 7.107917 46 H 2.449448 5.890307 8.050099 5.652386 4.881777 47 H 5.847229 9.636932 11.397915 3.494361 8.904529 48 H 4.844671 7.767339 9.924291 3.495017 7.272354 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175825 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583399 7.054602 5.333736 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688985 8.337941 6.626011 4.732209 27 C 5.223898 5.877187 7.086943 5.359093 4.123815 28 C 7.366373 7.826516 9.445900 7.698094 5.979929 29 C 6.586788 7.142408 8.357146 6.633825 5.509512 30 C 7.548998 8.030342 9.460032 7.706646 6.310262 31 C 8.923411 9.354754 10.760560 9.011844 7.720642 32 H 1.094147 2.815006 2.634654 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828874 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733027 3.787251 3.751535 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608226 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626190 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982587 45 H 6.362580 6.835302 8.594920 6.947814 4.863973 46 H 4.570996 5.313899 6.256711 4.578277 3.716737 47 H 8.305869 8.710974 10.422553 8.681294 6.876334 48 H 7.049163 7.596738 8.616388 6.950441 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826230 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425644 0.000000 21 C 3.782009 4.309086 6.827792 4.543887 4.997726 22 C 6.662681 7.301188 1.373790 8.015557 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809833 1.470284 9.276089 9.178014 25 C 4.912312 4.342185 7.250772 5.585271 5.076636 26 C 9.127104 9.158258 2.511240 10.494061 10.524943 27 C 8.141655 7.607454 2.482774 9.440376 8.975650 28 C 10.326685 10.156568 3.780616 11.685559 11.535630 29 C 9.463133 8.776826 3.762802 10.745055 10.134846 30 C 10.483378 9.991464 4.273868 11.805611 11.364486 31 C 11.830073 11.210604 5.702421 13.137779 12.573778 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632058 5.471891 5.749144 34 H 2.893270 4.122076 4.798574 4.169403 5.116594 35 H 4.550987 3.846260 4.098337 5.569163 4.994361 36 H 3.348042 3.009738 5.347772 4.130042 3.849013 37 H 4.528148 4.636828 4.296966 5.490143 5.579956 38 H 4.022973 2.899903 4.938866 5.077742 4.220618 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715225 4.803173 7.102692 4.405636 5.371487 43 H 7.581468 8.341008 2.220580 8.923391 9.593665 44 H 5.798612 4.892379 7.953321 6.368239 5.533438 45 H 9.240195 9.540831 2.745885 10.611494 10.883336 46 H 7.392139 6.661574 2.670899 8.643590 8.015172 47 H 11.250881 11.180218 4.655769 12.619480 12.558921 48 H 9.811389 8.868670 4.630110 11.037424 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823619 2.538609 9.812088 0.000000 25 C 2.091004 7.662914 5.632881 7.947034 0.000000 26 C 8.830070 3.025596 11.106151 1.403782 9.024594 27 C 8.033568 3.778126 9.784115 1.403217 7.808589 28 C 9.876264 4.409581 12.213754 2.425957 9.857678 29 C 9.168178 4.960033 11.019564 2.426841 8.752798 30 C 10.034845 5.219181 12.180252 2.803777 9.738268 31 C 11.263762 6.624105 13.452011 4.232348 10.818152 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664007 3.871290 34 H 2.646796 4.614957 5.108078 6.065502 4.137734 35 H 6.410641 4.871330 5.727628 4.901479 6.527761 36 H 6.153627 5.781523 4.316188 6.398552 6.582316 37 H 7.009715 4.634091 5.932933 5.355603 7.593208 38 H 3.677140 5.671151 5.124483 5.635217 3.138936 39 H 4.687769 7.285970 3.372922 7.434892 4.276763 40 H 5.058223 8.515224 2.162735 9.990024 6.336393 41 H 5.779351 9.439993 2.145526 9.850680 5.539499 42 H 1.081145 6.945165 5.175809 8.213252 3.150622 43 H 7.614984 1.080595 9.826206 2.948837 8.471458 44 H 3.136752 8.480564 6.223359 8.508587 1.081491 45 H 8.948271 2.727844 11.342770 2.165836 9.368831 46 H 7.467806 4.044525 8.888557 2.147345 7.142426 47 H 10.706112 5.068220 13.198764 3.408811 10.746300 48 H 9.523139 5.902198 11.179716 3.409988 8.888023 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708889 5.020594 6.821934 6.255242 7.063165 34 H 7.066264 6.558274 8.293711 7.864123 8.652191 35 H 6.255153 4.669627 7.192837 5.859461 7.028253 36 H 7.706676 6.350819 8.763928 7.593292 8.719446 37 H 6.541383 5.516122 7.633001 6.770996 7.737947 38 H 6.935032 5.329308 7.797755 6.404620 7.571082 39 H 8.812803 7.054093 9.703376 8.131135 9.404826 40 H 11.149467 10.262005 12.389698 11.594129 12.599190 41 H 11.223879 9.516803 12.161596 10.598437 11.881931 42 H 9.152428 8.580862 10.278411 9.771179 10.565847 43 H 2.917168 4.325206 4.254203 5.325419 5.300665 44 H 9.583568 8.222382 10.304535 9.046121 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382968 3.251869 0.000000 34 H 10.015383 2.606354 1.778875 0.000000 35 H 8.269194 3.059450 4.266355 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527015 1.776029 37 H 9.045573 2.473855 4.854831 4.877628 1.774130 38 H 8.740977 4.034335 2.601023 3.460933 3.492713 39 H 10.555323 4.319343 4.530199 4.581151 3.546234 40 H 13.958039 4.494155 6.149627 4.650794 6.438179 41 H 13.028377 5.806304 6.602088 6.116053 5.556435 42 H 11.840583 4.914941 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667220 5.397806 5.926897 44 H 11.045018 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867825 7.052003 6.736326 46 H 4.596554 5.573831 4.583443 6.086211 3.783261 47 H 2.676188 8.956407 7.685626 9.113496 8.221659 48 H 2.676179 8.048935 6.776275 8.410569 6.060070 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712193 2.412100 0.000000 40 H 4.931222 6.132755 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768497 2.498557 4.300578 42 H 6.420181 7.187040 4.508447 5.357780 4.701719 43 H 6.815415 5.592395 6.667610 8.347276 9.354870 44 H 7.266353 8.338939 3.662966 4.661075 7.154613 45 H 8.031793 6.782192 7.433326 9.307397 11.178177 46 H 5.501019 4.869557 4.466248 6.052954 9.516965 47 H 9.758068 8.562486 8.810643 10.753760 13.285682 48 H 7.826464 7.161961 6.521063 8.117819 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485519 7.610391 0.000000 44 H 5.807098 4.167826 9.291377 0.000000 45 H 11.654810 9.148474 2.249661 10.009537 0.000000 46 H 8.508392 8.075603 4.798841 7.533011 4.298456 47 H 13.207275 11.061200 4.700574 11.198697 2.451503 48 H 10.550664 10.212768 6.348173 9.066579 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011794524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 364 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2357 2250. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000444 -0.000003115 -0.000001959 2 9 0.000000279 -0.000002323 -0.000000823 3 9 -0.000000186 0.000001411 -0.000000226 4 8 -0.000000202 0.000001501 0.000000616 5 7 -0.000000008 -0.000000892 0.000002812 6 7 0.000000232 -0.000000164 -0.000001371 7 7 -0.000000314 0.000000329 0.000003899 8 7 -0.000000234 -0.000001018 0.000005305 9 7 -0.000000228 0.000002449 -0.000000054 10 6 -0.000000060 0.000000152 0.000000050 11 6 0.000000095 -0.000000431 -0.000001725 12 6 0.000000073 -0.000001263 0.000001334 13 6 -0.000000059 0.000000393 0.000000021 14 6 -0.000000025 0.000001105 -0.000002857 15 6 0.000000256 -0.000001113 -0.000001676 16 6 0.000000182 -0.000000774 -0.000000346 17 6 -0.000000260 0.000001988 0.000000330 18 6 0.000000158 -0.000001199 -0.000001543 19 6 0.000000072 -0.000000496 -0.000000468 20 6 -0.000000244 0.000002366 0.000000257 21 6 0.000000208 -0.000002086 0.000003900 22 6 0.000000397 -0.000002812 -0.000001945 23 6 -0.000000131 0.000001097 -0.000000167 24 6 0.000000071 -0.000000442 -0.000001152 25 6 0.000000020 0.000000178 0.000004988 26 6 0.000000133 -0.000001364 -0.000001292 27 6 -0.000000116 0.000001203 -0.000000640 28 6 0.000000142 -0.000000608 -0.000000999 29 6 -0.000000211 0.000001981 -0.000000480 30 6 -0.000000070 0.000001058 -0.000000595 31 6 -0.000000336 0.000001769 -0.000000201 32 1 0.000000218 -0.000001350 -0.000002115 33 1 0.000000139 -0.000001519 0.000001439 34 1 0.000000278 -0.000002534 0.000000896 35 1 -0.000000153 0.000002073 -0.000002445 36 1 -0.000000085 0.000001581 -0.000002906 37 1 0.000000072 0.000000720 -0.000004089 38 1 -0.000000247 0.000001498 0.000001823 39 1 -0.000000392 0.000002947 0.000000653 40 1 0.000000196 -0.000001458 -0.000000818 41 1 -0.000000447 0.000003567 0.000000547 42 1 0.000000217 -0.000003039 0.000003448 43 1 0.000000514 -0.000003817 -0.000002013 44 1 -0.000000390 0.000001237 0.000006061 45 1 0.000000381 -0.000002636 -0.000001636 46 1 -0.000000200 0.000001931 -0.000000653 47 1 0.000000205 -0.000001334 -0.000001092 48 1 -0.000000385 0.000003254 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000031 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= 4.64D-11 DEPred=-3.58D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.75648970D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930385D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 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0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D112 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000028 0.000004 NO Predicted change in Energy=-2.954903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714499 2.562695 2 9 0 -3.569189 -1.142780 1.731899 3 9 0 -7.010340 -1.112182 -1.438217 4 8 0 -0.873560 0.290288 -1.258473 5 7 0 -2.130725 2.040708 0.730767 6 7 0 1.550279 -1.017719 0.229854 7 7 0 -1.823387 2.743149 -0.382119 8 7 0 -3.484801 3.761548 0.751182 9 7 0 8.660975 0.929632 -1.670687 10 6 0 -1.561304 -0.209808 -0.138798 11 6 0 -0.886712 -1.562259 0.256168 12 6 0 -1.438152 0.801590 1.025641 13 6 0 -3.038210 -0.457599 -0.476238 14 6 0 -0.805306 -2.513684 -0.940748 15 6 0 0.478425 -1.383330 0.866201 16 6 0 -3.968980 -0.907498 0.461848 17 6 0 -3.519361 -0.242468 -1.770091 18 6 0 2.652170 -0.968551 1.055222 19 6 0 -5.304169 -1.134892 0.170763 20 6 0 -4.850999 -0.456594 -2.113597 21 6 0 -3.122162 2.659633 1.390324 22 6 0 2.404218 -1.316027 2.361009 23 6 0 -5.722414 -0.899782 -1.130739 24 6 0 3.948880 -0.565541 0.491431 25 6 0 -2.665714 3.762729 -0.326398 26 6 0 5.113801 -0.522424 1.273545 27 6 0 4.033881 -0.212366 -0.863951 28 6 0 6.325758 -0.139168 0.723655 29 6 0 5.240891 0.172519 -1.425737 30 6 0 6.396827 0.211558 -0.633219 31 6 0 7.644703 0.607313 -1.205059 32 1 0 -1.527026 -2.012006 1.020944 33 1 0 -0.380162 1.026615 1.182515 34 1 0 -1.859333 0.401269 1.947625 35 1 0 -0.152183 -2.100495 -1.710760 36 1 0 -1.796836 -2.677949 -1.370258 37 1 0 -0.403912 -3.479699 -0.623578 38 1 0 -1.072265 1.245549 -1.315160 39 1 0 -2.815621 0.095744 -2.522173 40 1 0 -5.989073 -1.482705 0.934816 41 1 0 -5.210873 -0.286097 -3.121969 42 1 0 -3.535555 2.282918 2.315563 43 1 0 3.087328 -1.361039 3.197082 44 1 0 -2.680020 4.529065 -1.089384 45 1 0 5.080879 -0.791387 2.324029 46 1 0 3.135450 -0.244101 -1.469717 47 1 0 7.219362 -0.110037 1.337868 48 1 0 5.294612 0.443678 -2.474796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611001 4.273457 6.297563 0.000000 5 N 5.075903 3.634011 6.201277 2.932833 0.000000 6 N 2.562361 5.336734 8.722131 3.130654 4.811931 7 N 5.930651 4.755769 6.548542 2.772489 1.351441 8 N 7.156463 5.002136 6.401260 4.786120 2.189802 9 N 9.352683 12.862714 15.805478 9.564833 11.111357 10 C 3.861508 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672579 2.969965 6.386109 2.407773 1.449835 13 C 5.017654 2.372189 4.139045 2.420111 2.919235 14 C 3.916180 4.081847 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980078 4.400980 5.660123 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661203 21 C 5.959260 3.843807 6.111068 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140498 5.872909 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641553 11.141223 5.201012 6.619019 25 C 7.072784 5.396005 6.623946 4.017266 2.090255 26 C 4.702402 8.717182 12.437695 6.551344 7.703728 27 C 4.977179 8.087694 11.095687 4.948867 6.754394 28 C 6.077503 9.996688 13.545181 7.479534 8.732927 29 C 6.294682 9.450830 12.318411 6.117871 7.904515 30 C 6.767070 10.331965 13.496385 7.297648 8.827536 31 C 8.191640 11.723478 14.757415 8.524327 10.067822 32 H 2.767166 2.330545 6.076503 3.305045 4.107694 33 H 3.270975 3.895894 7.443248 2.596929 2.072904 34 H 3.416322 2.313922 6.347231 3.356059 2.059650 35 H 4.384982 4.944194 6.934360 2.537871 5.198581 36 H 4.784390 3.888619 5.443975 3.110525 5.176051 37 H 3.821421 4.585678 7.064959 3.851812 5.940625 38 H 5.208242 4.606877 6.390209 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851439 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755746 5.453889 42 H 5.866796 3.475227 6.139357 4.881652 2.131617 43 H 2.446110 6.819357 11.113543 6.186072 6.699453 44 H 8.005944 6.396881 7.120184 4.610761 3.131548 45 H 4.433123 8.677429 12.667082 7.032758 7.909897 46 H 4.909747 7.483994 10.182908 4.049982 6.147771 47 H 6.775521 10.845029 14.532562 8.508621 9.613449 48 H 7.118558 9.938818 12.446165 6.288824 8.243892 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961696 2.254286 0.000000 9 N 7.613556 10.717793 12.704530 0.000000 10 C 3.235827 2.974533 4.501509 10.399038 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588019 2.428959 3.609080 10.453657 1.547259 13 C 4.676166 3.424827 4.416697 11.841539 1.535095 14 C 3.026053 5.383572 7.029997 10.099490 2.553919 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525232 4.317762 4.702992 12.939804 2.577683 17 C 5.504729 3.703607 4.731824 12.237005 2.548759 18 C 1.377612 5.989429 7.754269 6.865815 4.444630 19 C 6.855704 5.240298 5.255675 14.236518 3.867899 20 C 6.839809 4.733161 5.278843 13.590116 3.844844 21 C 6.058161 2.198941 1.324473 12.296544 3.606686 22 C 2.315172 6.471035 7.940646 7.774610 4.816442 23 C 7.399810 5.388302 5.502412 14.509314 4.332995 24 C 2.454827 6.710408 8.605277 5.395752 5.557505 25 C 6.398179 1.323693 1.353545 11.752762 4.127465 26 C 3.746105 7.844091 9.620876 4.833157 6.830042 27 C 2.830775 6.578359 8.656283 4.833733 5.641981 28 C 4.880665 8.714301 10.557624 3.511189 7.934391 29 C 4.216428 7.589551 9.682862 3.511438 6.933415 30 C 5.073958 8.604877 10.590825 2.591975 7.984601 31 C 6.468517 9.740829 11.732090 1.163403 9.303503 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968749 2.734494 4.159890 9.481156 2.160950 34 H 4.073047 3.303544 3.919835 11.137694 2.194402 35 H 2.799421 5.293306 7.178513 9.319604 2.833970 36 H 4.064467 5.510483 6.986906 11.066648 2.768336 37 H 3.257077 6.387256 7.988586 10.134634 3.502392 38 H 3.793045 1.917695 4.052203 9.744853 1.934180 39 H 5.279634 3.545859 4.959917 11.538313 2.710563 40 H 7.586502 6.078248 5.814404 15.074214 4.730544 41 H 7.581765 5.306428 5.862087 14.000442 4.714285 42 H 6.411715 3.228129 2.153186 12.902593 4.016869 43 H 3.359291 7.332814 8.684251 7.746476 5.836370 44 H 7.099481 2.103222 2.150451 11.912682 4.961054 45 H 4.111196 8.214929 9.827204 5.633538 7.107907 46 H 2.449448 5.890381 8.050177 5.652385 4.881806 47 H 5.847229 9.636925 11.397916 3.494361 8.904527 48 H 4.844671 7.767416 9.924378 3.495017 7.272380 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815226 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457018 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583417 7.054606 5.333730 3.585148 25 C 5.644442 3.478974 4.239384 6.575097 6.147343 26 C 6.174340 6.688989 8.337940 6.626012 4.732208 27 C 5.223898 5.877228 7.086955 5.359076 4.123815 28 C 7.366373 7.826527 9.445901 7.698093 5.979929 29 C 6.586788 7.142451 8.357159 6.633807 5.509512 30 C 7.548998 8.030371 9.460039 7.706636 6.310262 31 C 8.923411 9.354786 10.760569 9.011833 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190907 3.542923 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787253 3.751530 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092851 3.427756 5.608217 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943595 6.408214 5.626194 43 H 4.947976 5.465537 7.199424 5.796795 3.498554 44 H 6.490816 4.462021 5.036970 7.289510 6.982585 45 H 6.362581 6.835288 8.594912 6.947823 4.863973 46 H 4.570996 5.313955 6.256730 4.578250 3.716737 47 H 8.305869 8.710976 10.422551 8.681296 6.876334 48 H 7.049163 7.596793 8.616406 6.950416 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782009 4.309081 6.827805 4.543886 4.997721 22 C 6.662684 7.301185 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809833 1.470284 9.276093 9.178013 25 C 4.912316 4.342184 7.250777 5.585276 5.076637 26 C 9.127105 9.158253 2.511239 10.494063 10.524938 27 C 8.141667 7.607461 2.482774 9.440385 8.975654 28 C 10.326689 10.156565 3.780616 11.685562 11.535626 29 C 9.463147 8.776834 3.762802 10.745065 10.134850 30 C 10.483388 9.991467 4.273868 11.805618 11.364486 31 C 11.830083 11.210608 5.702421 13.137787 12.573779 32 H 2.737821 3.858826 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632070 5.471892 5.749143 34 H 2.893271 4.122075 4.798588 4.169404 5.116593 35 H 4.550979 3.846254 4.098335 5.569154 4.994353 36 H 3.348032 3.009739 5.347770 4.130031 3.849011 37 H 4.528143 4.636828 4.296961 5.490137 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715221 4.803166 7.102707 4.405632 5.371479 43 H 7.581471 8.341005 2.220580 8.923395 9.593664 44 H 5.798617 4.892380 7.953324 6.368245 5.533441 45 H 9.240192 9.540821 2.745885 10.611492 10.883327 46 H 7.392156 6.661588 2.670899 8.643602 8.015180 47 H 11.250883 11.180211 4.655769 12.619481 12.558915 48 H 9.811406 8.868682 4.630109 11.037437 10.191878 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823643 2.538608 9.812089 0.000000 25 C 2.091004 7.662905 5.632885 7.947051 0.000000 26 C 8.830074 3.025595 11.106149 1.403782 9.024589 27 C 8.033622 3.778126 9.784121 1.403217 7.808643 28 C 9.876280 4.409581 12.213753 2.425958 9.857686 29 C 9.168238 4.960033 11.019570 2.426841 8.752859 30 C 10.034886 5.219180 12.180255 2.803777 9.738306 31 C 11.263810 6.624105 13.452014 4.232348 10.818197 32 H 4.950263 4.211275 4.844385 5.688426 6.038170 33 H 3.198201 3.824865 6.132031 4.664029 3.871289 34 H 2.646796 4.614959 5.108078 6.065522 4.137735 35 H 6.410640 4.871332 5.727619 4.901473 6.527762 36 H 6.153623 5.781525 4.316180 6.398547 6.582318 37 H 7.009713 4.634094 5.932929 5.355591 7.593208 38 H 3.677139 5.671139 5.124485 5.635221 3.138936 39 H 4.687763 7.285965 3.372922 7.434890 4.276760 40 H 5.058224 8.515230 2.162735 9.990030 6.336399 41 H 5.779345 9.439990 2.145526 9.850676 5.539498 42 H 1.081145 6.945169 5.175803 8.213278 3.150622 43 H 7.614982 1.080595 9.826208 2.948836 8.471446 44 H 3.136753 8.480553 6.223364 8.508601 1.081491 45 H 8.948252 2.727843 11.342765 2.165836 9.368801 46 H 7.467879 4.044525 8.888565 2.147345 7.142504 47 H 10.706117 5.068219 13.198761 3.408811 10.746293 48 H 9.523218 5.902198 11.179724 3.409988 8.888109 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708892 5.020645 6.821947 6.255294 7.063200 34 H 7.066271 6.558314 8.293725 7.864164 8.652220 35 H 6.255156 4.669609 7.192836 5.859443 7.028244 36 H 7.706678 6.350804 8.763926 7.593276 8.719437 37 H 6.541385 5.516091 7.632997 6.770964 7.737927 38 H 6.935023 5.329337 7.797753 6.404651 7.571097 39 H 8.812795 7.054099 9.703370 8.131141 9.404827 40 H 11.149471 10.262015 12.389703 11.594140 12.599198 41 H 11.223871 9.516804 12.161589 10.598438 11.881929 42 H 9.152437 8.580915 10.278431 9.771239 10.565891 43 H 2.917167 4.325206 4.254202 5.325419 5.300665 44 H 9.583560 8.222436 10.304539 9.046184 10.061715 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383006 3.251865 0.000000 34 H 10.015416 2.606350 1.778875 0.000000 35 H 8.269183 3.059450 4.266360 4.749417 0.000000 36 H 9.998144 2.496823 4.716716 4.527012 1.776029 37 H 9.045551 2.473855 4.854833 4.877627 1.774130 38 H 8.740995 4.034335 2.601022 3.460932 3.492715 39 H 10.555325 4.319348 4.530198 4.581149 3.546232 40 H 13.958048 4.494156 6.149628 4.650796 6.438170 41 H 13.028375 5.806309 6.602087 6.116051 5.556428 42 H 11.840633 4.914936 3.580307 2.546704 6.846371 43 H 6.634977 5.143112 4.667212 5.397807 5.926900 44 H 11.045063 6.969110 4.766342 5.189957 7.122298 45 H 4.580832 6.844878 5.867807 7.051995 6.736336 46 H 4.596554 5.573829 4.583512 6.086262 3.783230 47 H 2.676188 8.956408 7.685629 9.113503 8.221662 48 H 2.676179 8.048933 6.776341 8.410620 6.060044 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171467 4.712196 2.412100 0.000000 40 H 4.931209 6.132748 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420173 7.187036 4.508445 5.357772 4.701716 43 H 6.815417 5.592399 6.667597 8.347270 9.354877 44 H 7.266357 8.338941 3.662967 4.661074 7.154621 45 H 8.031801 6.782208 7.433302 9.307384 11.178178 46 H 5.500996 4.869510 4.466298 6.052967 9.516977 47 H 9.758071 8.562488 8.810633 10.753751 13.285685 48 H 7.826442 7.161918 6.521110 8.117831 11.943950 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485516 7.610393 0.000000 44 H 5.807100 4.167826 9.291363 0.000000 45 H 11.654800 9.148462 2.249659 10.009503 0.000000 46 H 8.508397 8.075672 4.798841 7.533091 4.298456 47 H 13.207266 11.061210 4.700573 11.198686 2.451503 48 H 10.550668 10.212844 6.348173 9.066669 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006636370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2528 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2403 720. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000434 -0.000003150 -0.000002310 2 9 0.000000324 -0.000002305 -0.000000748 3 9 -0.000000148 0.000001421 -0.000000209 4 8 -0.000000189 0.000001475 0.000000577 5 7 0.000000050 -0.000001110 0.000003020 6 7 -0.000000140 -0.000000348 -0.000001326 7 7 -0.000000056 0.000000401 0.000003582 8 7 0.000000126 -0.000001214 0.000005210 9 7 -0.000000324 0.000002427 -0.000000004 10 6 0.000000052 -0.000000020 0.000000121 11 6 0.000000162 -0.000000352 -0.000001618 12 6 0.000000146 -0.000001423 0.000001277 13 6 -0.000000063 0.000000451 -0.000000034 14 6 -0.000000027 0.000001069 -0.000002866 15 6 0.000000137 -0.000001007 -0.000001622 16 6 0.000000073 -0.000000806 -0.000000355 17 6 -0.000000280 0.000001992 0.000000296 18 6 0.000000216 -0.000001178 -0.000001380 19 6 0.000000058 -0.000000462 -0.000000548 20 6 -0.000000341 0.000002321 0.000000298 21 6 -0.000000095 -0.000001645 0.000003798 22 6 0.000000445 -0.000002840 -0.000001726 23 6 -0.000000093 0.000001116 -0.000000147 24 6 0.000000155 -0.000000452 -0.000001156 25 6 -0.000000445 0.000000252 0.000005316 26 6 0.000000405 -0.000001324 -0.000001269 27 6 -0.000000091 0.000001283 -0.000000940 28 6 0.000000062 -0.000000607 -0.000001146 29 6 -0.000000054 0.000001981 -0.000000299 30 6 -0.000000024 0.000001091 -0.000000621 31 6 -0.000000406 0.000001752 -0.000000183 32 1 0.000000262 -0.000001359 -0.000002135 33 1 0.000000119 -0.000001469 0.000001424 34 1 0.000000238 -0.000002491 0.000000888 35 1 -0.000000163 0.000002073 -0.000002435 36 1 -0.000000078 0.000001570 -0.000002916 37 1 0.000000062 0.000000731 -0.000004116 38 1 -0.000000261 0.000001603 0.000001785 39 1 -0.000000353 0.000002938 0.000000653 40 1 0.000000220 -0.000001447 -0.000000814 41 1 -0.000000449 0.000003568 0.000000528 42 1 0.000000238 -0.000003028 0.000003461 43 1 0.000000593 -0.000003795 -0.000002006 44 1 -0.000000363 0.000001141 0.000006097 45 1 0.000000347 -0.000002690 -0.000001566 46 1 -0.000000231 0.000001942 -0.000000641 47 1 0.000000170 -0.000001356 -0.000001082 48 1 -0.000000420 0.000003280 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000050 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -2.09D-11 DEPred=-2.95D-12 R= 7.08D+00 Trust test= 7.08D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.70601634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07180 0.92820 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 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 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1.92709 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21202 -0.00000 -0.00000 0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25474 0.00000 -0.00000 0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 -0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 -0.00000 0.00000 2.00195 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 -0.00000 0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07394 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0.00000 -0.72532 D7 1.39714 -0.00000 -0.00000 0.00000 0.00000 1.39714 D8 3.11390 -0.00000 -0.00000 0.00000 0.00000 3.11390 D9 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 -0.00000 0.00000 -0.98135 D11 1.10579 0.00000 0.00000 -0.00000 0.00000 1.10579 D12 -3.11958 0.00000 0.00000 -0.00000 0.00000 -3.11958 D13 2.12754 0.00000 0.00000 -0.00000 0.00000 2.12754 D14 -2.06851 0.00000 0.00000 -0.00000 0.00000 -2.06851 D15 -0.01069 0.00000 0.00000 -0.00000 0.00000 -0.01069 D16 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 -0.00000 0.00000 -3.13850 D18 -3.11536 0.00000 0.00000 -0.00000 -0.00000 -3.11536 D19 0.03307 0.00000 0.00000 -0.00000 -0.00000 0.03307 D20 -0.00831 -0.00000 -0.00000 0.00000 0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 0.00000 0.00000 -3.12054 D22 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 0.00000 0.00000 -0.00000 0.00000 -3.13698 D24 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 0.00000 0.00684 D27 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00001 -0.00000 0.00000 -0.92419 D31 1.24685 0.00000 0.00001 -0.00000 0.00000 1.24685 D32 -2.98857 0.00000 0.00001 -0.00000 0.00000 -2.98857 D33 -2.99431 0.00000 0.00001 -0.00000 0.00000 -2.99431 D34 -0.82326 0.00000 0.00001 -0.00000 0.00000 -0.82326 D35 1.22451 0.00000 0.00001 -0.00000 0.00000 1.22451 D36 1.17201 0.00000 0.00001 -0.00000 0.00000 1.17201 D37 -2.94013 0.00000 0.00001 -0.00000 0.00000 -2.94013 D38 -0.89237 0.00000 0.00001 -0.00000 0.00000 -0.89236 D39 1.15754 -0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 -0.00000 -0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 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0.00000 -0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92769 0.00000 0.00001 -0.00001 0.00000 1.92769 D64 -1.24523 0.00000 0.00001 -0.00001 0.00000 -1.24523 D65 -2.17225 0.00000 0.00001 -0.00001 0.00000 -2.17225 D66 0.93801 0.00000 0.00001 -0.00001 0.00000 0.93802 D67 -0.11003 0.00000 0.00001 -0.00001 0.00000 -0.11003 D68 3.00023 0.00000 0.00001 -0.00001 0.00000 3.00023 D69 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11821 0.00000 0.00002 0.00000 0.00003 -3.11819 D90 0.02373 0.00000 0.00002 0.00000 0.00003 0.02375 D91 0.02246 0.00000 0.00003 0.00000 0.00003 0.02249 D92 -3.11878 0.00000 0.00003 0.00000 0.00003 -3.11875 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 -0.00000 0.00000 0.00232 D103 0.00038 -0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D111 3.13966 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.377502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714502 2.562699 2 9 0 -3.569189 -1.142773 1.731903 3 9 0 -7.010340 -1.112182 -1.438213 4 8 0 -0.873559 0.290280 -1.258476 5 7 0 -2.130721 2.040709 0.730758 6 7 0 1.550278 -1.017721 0.229857 7 7 0 -1.823382 2.743145 -0.382130 8 7 0 -3.484794 3.761552 0.751167 9 7 0 8.660968 0.929648 -1.670684 10 6 0 -1.561304 -0.209811 -0.138799 11 6 0 -0.886713 -1.562261 0.256172 12 6 0 -1.438150 0.801591 1.025636 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805308 -2.513690 -0.940741 15 6 0 0.478425 -1.383331 0.866205 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519361 -0.242475 -1.770090 18 6 0 2.652169 -0.968553 1.055224 19 6 0 -5.304169 -1.134889 0.170767 20 6 0 -4.851000 -0.456601 -2.113596 21 6 0 -3.122156 2.659638 1.390313 22 6 0 2.404218 -1.316030 2.361011 23 6 0 -5.722415 -0.899784 -1.130735 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665708 3.762727 -0.326414 26 6 0 5.113807 -0.522456 1.273539 27 6 0 4.033872 -0.212333 -0.863941 28 6 0 6.325762 -0.139195 0.723649 29 6 0 5.240880 0.172557 -1.425727 30 6 0 6.396823 0.211565 -0.633217 31 6 0 7.644698 0.607325 -1.205057 32 1 0 -1.527028 -2.012005 1.020950 33 1 0 -0.380160 1.026616 1.182509 34 1 0 -1.859330 0.401274 1.947623 35 1 0 -0.152184 -2.100504 -1.710754 36 1 0 -1.796838 -2.677955 -1.370250 37 1 0 -0.403915 -3.479704 -0.623568 38 1 0 -1.072263 1.245542 -1.315166 39 1 0 -2.815621 0.095734 -2.522174 40 1 0 -5.989074 -1.482698 0.934822 41 1 0 -5.210873 -0.286107 -3.121968 42 1 0 -3.535549 2.282928 2.315554 43 1 0 3.087329 -1.361040 3.197085 44 1 0 -2.680013 4.529060 -1.089402 45 1 0 5.080891 -0.791448 2.324016 46 1 0 3.135436 -0.244045 -1.469700 47 1 0 7.219372 -0.110088 1.337855 48 1 0 5.294595 0.443742 -2.474778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611004 4.273457 6.297563 0.000000 5 N 5.075908 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336733 8.722131 3.130652 4.811928 7 N 5.930655 4.755769 6.548541 2.772488 1.351441 8 N 7.156468 5.002136 6.401261 4.786120 2.189802 9 N 9.352683 12.862709 15.805475 9.564827 11.111343 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672584 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916178 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400981 5.660122 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959265 3.843807 6.111069 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140500 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641551 11.141222 5.201011 6.619015 25 C 7.072789 5.396005 6.623947 4.017265 2.090255 26 C 4.702402 8.717185 12.437697 6.551350 7.703740 27 C 4.977178 8.087686 11.095681 4.948854 6.754367 28 C 6.077503 9.996689 13.545183 7.479538 8.732934 29 C 6.294682 9.450822 12.318406 6.117859 7.904488 30 C 6.767069 10.331961 13.496383 7.297643 8.827525 31 C 8.191640 11.723473 14.757412 8.524322 10.067809 32 H 2.767166 2.330545 6.076502 3.305045 4.107694 33 H 3.270980 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313922 6.347231 3.356059 2.059650 35 H 4.384980 4.944195 6.934362 2.537870 5.198580 36 H 4.784389 3.888620 5.443976 3.110524 5.176051 37 H 3.821417 4.585679 7.064960 3.851812 5.940625 38 H 5.208245 4.606877 6.390209 0.977354 2.436889 39 H 6.469719 4.494322 4.497744 2.325164 3.851439 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453889 42 H 5.866801 3.475228 6.139358 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186074 6.699456 44 H 8.005949 6.396881 7.120184 4.610761 3.131548 45 H 4.433123 8.677437 12.667087 7.032770 7.909926 46 H 4.909746 7.483981 10.182899 4.049958 6.147725 47 H 6.775522 10.845034 14.532565 8.508628 9.613466 48 H 7.118558 9.938806 12.446156 6.288804 8.243851 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613555 10.717777 12.704511 0.000000 10 C 3.235825 2.974533 4.501509 10.399033 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453647 1.547259 13 C 4.676165 3.424827 4.416698 11.841535 1.535095 14 C 3.026054 5.383571 7.029998 10.099494 2.553918 15 C 1.299030 4.887173 6.495395 8.873540 2.558842 16 C 5.525231 4.317762 4.702993 12.939799 2.577683 17 C 5.504729 3.703607 4.731825 12.237001 2.548759 18 C 1.377612 5.989428 7.754268 6.865815 4.444630 19 C 6.855703 5.240298 5.255675 14.236514 3.867899 20 C 6.839808 4.733161 5.278844 13.590112 3.844845 21 C 6.058157 2.198942 1.324473 12.296528 3.606686 22 C 2.315172 6.471038 7.940649 7.774610 4.816444 23 C 7.399809 5.388302 5.502413 14.509310 4.332995 24 C 2.454827 6.710404 8.605272 5.395751 5.557503 25 C 6.398175 1.323693 1.353545 11.752744 4.127465 26 C 3.746104 7.844105 9.620891 4.833157 6.830047 27 C 2.830774 6.578329 8.656251 4.833733 5.641970 28 C 4.880665 8.714309 10.557632 3.511189 7.934394 29 C 4.216428 7.589521 9.682828 3.511438 6.933404 30 C 5.073957 8.604866 10.590811 2.591975 7.984597 31 C 6.468516 9.740815 11.732074 1.163403 9.303498 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734494 4.159890 9.481145 2.160950 34 H 4.073045 3.303544 3.919835 11.137684 2.194401 35 H 2.799423 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986907 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134641 3.502392 38 H 3.793043 1.917694 4.052203 9.744844 1.934180 39 H 5.279633 3.545859 4.959918 11.538308 2.710563 40 H 7.586501 6.078248 5.814405 15.074210 4.730544 41 H 7.581765 5.306427 5.862087 14.000438 4.714285 42 H 6.411712 3.228129 2.153186 12.902577 4.016870 43 H 3.359291 7.332817 8.684254 7.746476 5.836371 44 H 7.099477 2.103222 2.150451 11.912662 4.961054 45 H 4.111195 8.214959 9.827239 5.633539 7.107918 46 H 2.449448 5.890330 8.050125 5.652385 4.881786 47 H 5.847229 9.636944 11.397937 3.494361 8.904533 48 H 4.844671 7.767369 9.924327 3.495017 7.272364 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583413 7.054605 5.333731 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688998 8.337943 6.626006 4.732208 27 C 5.223898 5.877207 7.086947 5.359086 4.123815 28 C 7.366372 7.826532 9.445903 7.698089 5.979929 29 C 6.586788 7.142430 8.357151 6.633816 5.509512 30 C 7.548998 8.030363 9.460036 7.706638 6.310261 31 C 8.923411 9.354777 10.760565 9.011836 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733029 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835309 8.594921 6.947811 4.863973 46 H 4.570996 5.313920 6.256715 4.578269 3.716737 47 H 8.305869 8.710989 10.422556 8.681289 6.876334 48 H 7.049163 7.596763 8.616393 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782009 4.309082 6.827803 4.543887 4.997722 22 C 6.662684 7.301186 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809832 1.470284 9.276092 9.178012 25 C 4.912316 4.342184 7.250776 5.585276 5.076637 26 C 9.127109 9.158256 2.511239 10.494065 10.524941 27 C 8.141659 7.607454 2.482774 9.440378 8.975648 28 C 10.326690 10.156567 3.780616 11.685563 11.535628 29 C 9.463139 8.776826 3.762801 10.745058 10.134843 30 C 10.483384 9.991464 4.273868 11.805615 11.364483 31 C 11.830079 11.210604 5.702421 13.137783 12.573776 32 H 2.737821 3.858826 4.307628 3.969753 4.826329 33 H 4.140020 4.492552 3.632068 5.471892 5.749143 34 H 2.893271 4.122075 4.798586 4.169404 5.116593 35 H 4.550980 3.846255 4.098335 5.569155 4.994354 36 H 3.348033 3.009738 5.347770 4.130032 3.849011 37 H 4.528143 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899903 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715223 4.803167 7.102705 4.405633 5.371480 43 H 7.581471 8.341006 2.220580 8.923395 9.593664 44 H 5.798617 4.892380 7.953323 6.368245 5.533441 45 H 9.240199 9.540829 2.745885 10.611498 10.883334 46 H 7.392143 6.661574 2.670899 8.643591 8.015169 47 H 11.250887 11.180216 4.655769 12.619485 12.558919 48 H 9.811394 8.868670 4.630109 11.037427 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823638 2.538608 9.812088 0.000000 25 C 2.091004 7.662908 5.632885 7.947046 0.000000 26 C 8.830087 3.025596 11.106152 1.403782 9.024604 27 C 8.033593 3.778126 9.784115 1.403217 7.808611 28 C 9.876288 4.409581 12.213755 2.425957 9.857695 29 C 9.168208 4.960033 11.019563 2.426841 8.752825 30 C 10.034874 5.219180 12.180252 2.803777 9.738292 31 C 11.263795 6.624105 13.452011 4.232348 10.818181 32 H 4.950264 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824868 6.132031 4.664025 3.871289 34 H 2.646796 4.614961 5.108078 6.065518 4.137735 35 H 6.410640 4.871331 5.727620 4.901474 6.527762 36 H 6.153624 5.781524 4.316181 6.398547 6.582318 37 H 7.009713 4.634092 5.932929 5.355594 7.593208 38 H 3.677139 5.671142 5.124485 5.635218 3.138936 39 H 4.687764 7.285966 3.372922 7.434889 4.276760 40 H 5.058225 8.515230 2.162735 9.990028 6.336399 41 H 5.779346 9.439991 2.145526 9.850675 5.539499 42 H 1.081145 6.945171 5.175804 8.213273 3.150622 43 H 7.614984 1.080595 9.826208 2.948836 8.471450 44 H 3.136753 8.480556 6.223364 8.508596 1.081491 45 H 8.948283 2.727844 11.342771 2.165836 9.368835 46 H 7.467832 4.044525 8.888555 2.147345 7.142450 47 H 10.706135 5.068220 13.198765 3.408811 10.746315 48 H 9.523173 5.902198 11.179715 3.409988 8.888056 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394519 33 H 5.708903 5.020620 6.821954 6.255270 7.063191 34 H 7.066280 6.558295 8.293730 7.864146 8.652213 35 H 6.255150 4.669619 7.192832 5.859453 7.028246 36 H 7.706673 6.350812 8.763923 7.593284 8.719439 37 H 6.541375 5.516108 7.632991 6.770981 7.737933 38 H 6.935032 5.329317 7.797758 6.404631 7.571090 39 H 8.812799 7.054091 9.703373 8.131133 9.404824 40 H 11.149473 10.262008 12.389704 11.594133 12.599195 41 H 11.223874 9.516798 12.161591 10.598432 11.881926 42 H 9.152449 8.580889 10.278438 9.771211 10.565879 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583576 8.222402 10.304549 9.046148 10.061700 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382995 3.251865 0.000000 34 H 10.015408 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266360 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045557 2.473855 4.854833 4.877627 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492715 39 H 10.555321 4.319347 4.530198 4.581149 3.546232 40 H 13.958044 4.494156 6.149628 4.650795 6.438171 41 H 13.028372 5.806308 6.602088 6.116051 5.556429 42 H 11.840619 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397809 5.926899 44 H 11.045045 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844876 5.867833 7.052016 6.736324 46 H 4.596554 5.573831 4.583471 6.086232 3.783251 47 H 2.676188 8.956407 7.685643 9.113514 8.221655 48 H 2.676179 8.048935 6.776307 8.410593 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931211 6.132749 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357773 4.701717 43 H 6.815416 5.592398 6.667599 8.347271 9.354877 44 H 7.266357 8.338940 3.662966 4.661074 7.154621 45 H 8.031790 6.782187 7.433322 9.307392 11.178184 46 H 5.501012 4.869542 4.466260 6.052952 9.516967 47 H 9.758064 8.562476 8.810645 10.753756 13.285689 48 H 7.826455 7.161943 6.521078 8.117818 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610395 0.000000 44 H 5.807100 4.167826 9.291366 0.000000 45 H 11.654807 9.148491 2.249661 10.009538 0.000000 46 H 8.508386 8.075629 4.798841 7.533034 4.298456 47 H 13.207271 11.061227 4.700574 11.198709 2.451503 48 H 10.550658 10.212802 6.348173 9.066612 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008598547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2297 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000443 -0.000003210 -0.000002136 2 9 0.000000320 -0.000002312 -0.000000745 3 9 -0.000000156 0.000001416 -0.000000212 4 8 -0.000000202 0.000001492 0.000000591 5 7 -0.000000007 -0.000000955 0.000002897 6 7 0.000000122 -0.000000308 -0.000001299 7 7 -0.000000137 0.000000345 0.000003816 8 7 -0.000000085 -0.000001084 0.000005339 9 7 -0.000000290 0.000002430 -0.000000021 10 6 0.000000001 0.000000044 0.000000099 11 6 0.000000048 -0.000000364 -0.000001697 12 6 0.000000085 -0.000001324 0.000001309 13 6 -0.000000072 0.000000423 -0.000000046 14 6 -0.000000024 0.000001062 -0.000002871 15 6 0.000000193 -0.000000979 -0.000001653 16 6 0.000000110 -0.000000786 -0.000000412 17 6 -0.000000243 0.000001988 0.000000354 18 6 0.000000126 -0.000001198 -0.000001482 19 6 0.000000073 -0.000000478 -0.000000508 20 6 -0.000000307 0.000002336 0.000000287 21 6 0.000000104 -0.000001933 0.000003837 22 6 0.000000455 -0.000002777 -0.000001839 23 6 -0.000000120 0.000001110 -0.000000159 24 6 0.000000122 -0.000000458 -0.000001140 25 6 -0.000000216 0.000000170 0.000005073 26 6 0.000000248 -0.000001335 -0.000001298 27 6 -0.000000115 0.000001239 -0.000000812 28 6 0.000000077 -0.000000624 -0.000001002 29 6 -0.000000188 0.000001955 -0.000000389 30 6 -0.000000044 0.000001080 -0.000000626 31 6 -0.000000297 0.000001791 -0.000000228 32 1 0.000000251 -0.000001362 -0.000002116 33 1 0.000000123 -0.000001498 0.000001428 34 1 0.000000259 -0.000002504 0.000000886 35 1 -0.000000155 0.000002080 -0.000002436 36 1 -0.000000071 0.000001576 -0.000002906 37 1 0.000000067 0.000000727 -0.000004105 38 1 -0.000000250 0.000001562 0.000001780 39 1 -0.000000374 0.000002941 0.000000658 40 1 0.000000211 -0.000001454 -0.000000818 41 1 -0.000000455 0.000003571 0.000000528 42 1 0.000000227 -0.000003002 0.000003434 43 1 0.000000539 -0.000003802 -0.000002016 44 1 -0.000000386 0.000001196 0.000006085 45 1 0.000000382 -0.000002641 -0.000001585 46 1 -0.000000198 0.000001921 -0.000000639 47 1 0.000000196 -0.000001328 -0.000001076 48 1 -0.000000394 0.000003261 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000018 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= 2.18D-11 DEPred=-1.38D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.32173418D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76237 0.23763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.074422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714514 2.562693 2 9 0 -3.569186 -1.142768 1.731905 3 9 0 -7.010345 -1.112177 -1.438202 4 8 0 -0.873560 0.290277 -1.258482 5 7 0 -2.130716 2.040709 0.730755 6 7 0 1.550277 -1.017723 0.229855 7 7 0 -1.823380 2.743143 -0.382135 8 7 0 -3.484787 3.761553 0.751167 9 7 0 8.660967 0.929660 -1.670676 10 6 0 -1.561303 -0.209813 -0.138802 11 6 0 -0.886714 -1.562263 0.256167 12 6 0 -1.438146 0.801590 1.025632 13 6 0 -3.038211 -0.457601 -0.476238 14 6 0 -0.805309 -2.513692 -0.940746 15 6 0 0.478424 -1.383336 0.866201 16 6 0 -3.968979 -0.907492 0.461854 17 6 0 -3.519365 -0.242476 -1.770090 18 6 0 2.652168 -0.968557 1.055223 19 6 0 -5.304170 -1.134884 0.170774 20 6 0 -4.851004 -0.456600 -2.113591 21 6 0 -3.122148 2.659640 1.390313 22 6 0 2.404217 -1.316039 2.361009 23 6 0 -5.722418 -0.899780 -1.130728 24 6 0 3.948878 -0.565543 0.491434 25 6 0 -2.665705 3.762725 -0.326417 26 6 0 5.113804 -0.522450 1.273542 27 6 0 4.033873 -0.212337 -0.863941 28 6 0 6.325759 -0.139186 0.723654 29 6 0 5.240881 0.172555 -1.425725 30 6 0 6.396822 0.211571 -0.633212 31 6 0 7.644696 0.607334 -1.205050 32 1 0 -1.527029 -2.012007 1.020945 33 1 0 -0.380154 1.026613 1.182502 34 1 0 -1.859324 0.401274 1.947619 35 1 0 -0.152184 -2.100506 -1.710759 36 1 0 -1.796839 -2.677956 -1.370256 37 1 0 -0.403918 -3.479707 -0.623574 38 1 0 -1.072264 1.245539 -1.315172 39 1 0 -2.815626 0.095730 -2.522176 40 1 0 -5.989073 -1.482691 0.934831 41 1 0 -5.210880 -0.286107 -3.121964 42 1 0 -3.535538 2.282931 2.315556 43 1 0 3.087328 -1.361053 3.197082 44 1 0 -2.680012 4.529057 -1.089406 45 1 0 5.080886 -0.791439 2.324020 46 1 0 3.135439 -0.244055 -1.469702 47 1 0 7.219367 -0.110073 1.337863 48 1 0 5.294597 0.443738 -2.474777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611008 4.273456 6.297563 0.000000 5 N 5.075912 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722132 3.130655 4.811924 7 N 5.930661 4.755766 6.548540 2.772488 1.351441 8 N 7.156472 5.002133 6.401261 4.786121 2.189802 9 N 9.352683 12.862703 15.805478 9.564827 11.111332 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672588 2.969963 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081851 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980078 4.400984 5.660119 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008937 10.154286 5.140505 5.872912 23 C 7.497787 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641547 11.141223 5.201013 6.619009 25 C 7.072794 5.396002 6.623944 4.017266 2.090255 26 C 4.702403 8.717178 12.437697 6.551351 7.703730 27 C 4.977179 8.087683 11.095685 4.948857 6.754363 28 C 6.077503 9.996683 13.545183 7.479538 8.732923 29 C 6.294682 9.450819 12.318410 6.117861 7.904483 30 C 6.767070 10.331956 13.496386 7.297644 8.827517 31 C 8.191640 11.723468 14.757415 8.524322 10.067799 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270987 3.895893 7.443248 2.596929 2.072904 34 H 3.416328 2.313920 6.347230 3.356059 2.059650 35 H 4.384978 4.944198 6.934367 2.537869 5.198580 36 H 4.784387 3.888626 5.443980 3.110521 5.176052 37 H 3.821414 4.585682 7.064962 3.851811 5.940625 38 H 5.208251 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938231 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453891 42 H 5.866802 3.475227 6.139360 4.881654 2.131617 43 H 2.446111 6.819352 11.113540 6.186079 6.699457 44 H 8.005955 6.396877 7.120180 4.610761 3.131548 45 H 4.433124 8.677429 12.667085 7.032770 7.909915 46 H 4.909747 7.483980 10.182905 4.049962 6.147726 47 H 6.775522 10.845026 14.532564 8.508628 9.613453 48 H 7.118558 9.938804 12.446162 6.288807 8.243848 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961689 2.254287 0.000000 9 N 7.613555 10.717769 12.704498 0.000000 10 C 3.235824 2.974532 4.501509 10.399030 0.000000 11 C 2.497227 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453638 1.547259 13 C 4.676166 3.424826 4.416698 11.841534 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317760 4.702991 12.939797 2.577683 17 C 5.504731 3.703607 4.731826 12.237004 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444630 19 C 6.855702 5.240296 5.255674 14.236513 3.867899 20 C 6.839810 4.733160 5.278845 13.590116 3.844845 21 C 6.058153 2.198942 1.324473 12.296515 3.606686 22 C 2.315172 6.471041 7.940649 7.774610 4.816445 23 C 7.399810 5.388300 5.502413 14.509312 4.332995 24 C 2.454827 6.710401 8.605266 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752735 4.127464 26 C 3.746105 7.844099 9.620879 4.833157 6.830045 27 C 2.830775 6.578329 8.656248 4.833733 5.641970 28 C 4.880665 8.714301 10.557620 3.511189 7.934391 29 C 4.216428 7.589518 9.682823 3.511437 6.933404 30 C 5.073957 8.604860 10.590801 2.591975 7.984595 31 C 6.468516 9.740807 11.732062 1.163403 9.303496 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968739 2.734495 4.159890 9.481133 2.160950 34 H 4.073039 3.303543 3.919835 11.137673 2.194402 35 H 2.799424 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510481 6.986907 11.066654 2.768336 37 H 3.257082 6.387255 7.988586 10.134647 3.502392 38 H 3.793045 1.917694 4.052204 9.744842 1.934180 39 H 5.279636 3.545860 4.959920 11.538313 2.710563 40 H 7.586500 6.078245 5.814402 15.074208 4.730544 41 H 7.581767 5.306427 5.862089 14.000445 4.714285 42 H 6.411707 3.228129 2.153186 12.902562 4.016871 43 H 3.359291 7.332821 8.684255 7.746476 5.836373 44 H 7.099477 2.103222 2.150451 11.912654 4.961053 45 H 4.111196 8.214952 9.827225 5.633538 7.107915 46 H 2.449448 5.890334 8.050127 5.652385 4.881788 47 H 5.847229 9.636934 11.397921 3.494361 8.904530 48 H 4.844671 7.767368 9.924324 3.495017 7.272364 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583407 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688989 8.337942 6.626010 4.732209 27 C 5.223898 5.877203 7.086948 5.359087 4.123815 28 C 7.366373 7.826523 9.445901 7.698093 5.979929 29 C 6.586788 7.142425 8.357152 6.633818 5.509512 30 C 7.548998 8.030355 9.460035 7.706641 6.310262 31 C 8.923411 9.354768 10.760565 9.011839 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751534 39 H 3.766807 3.870740 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362581 6.835300 8.594919 6.947816 4.863973 46 H 4.570996 5.313919 6.256718 4.578268 3.716737 47 H 8.305869 8.710978 10.422554 8.681293 6.876334 48 H 7.049163 7.596759 8.616395 6.950432 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826230 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782008 4.309084 6.827798 4.543886 4.997723 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809834 1.470284 9.276091 9.178015 25 C 4.912314 4.342184 7.250775 5.585273 5.076636 26 C 9.127105 9.158258 2.511240 10.494062 10.524942 27 C 8.141659 7.607458 2.482774 9.440379 8.975652 28 C 10.326687 10.156569 3.780616 11.685560 11.535629 29 C 9.463138 8.776830 3.762802 10.745059 10.134849 30 C 10.483382 9.991467 4.273868 11.805614 11.364487 31 C 11.830077 11.210607 5.702421 13.137783 12.573780 32 H 2.737820 3.858823 4.307627 3.969751 4.826326 33 H 4.140020 4.492552 3.632064 5.471891 5.749144 34 H 2.893270 4.122076 4.798580 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579956 38 H 4.022974 2.899903 4.938866 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715223 4.803170 7.102699 4.405634 5.371483 43 H 7.581468 8.341007 2.220580 8.923392 9.593665 44 H 5.798613 4.892379 7.953323 6.368241 5.533439 45 H 9.240195 9.540829 2.745885 10.611494 10.883334 46 H 7.392145 6.661580 2.670899 8.643594 8.015176 47 H 11.250882 11.180217 4.655769 12.619481 12.558920 48 H 9.811395 8.868675 4.630109 11.037429 10.191874 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823630 2.538609 9.812089 0.000000 25 C 2.091004 7.662911 5.632882 7.947043 0.000000 26 C 8.830075 3.025596 11.106151 1.403782 9.024597 27 C 8.033589 3.778126 9.784118 1.403217 7.808610 28 C 9.876274 4.409581 12.213754 2.425957 9.857686 29 C 9.168201 4.960033 11.019567 2.426841 8.752822 30 C 10.034863 5.219181 12.180254 2.803777 9.738286 31 C 11.263782 6.624105 13.452013 4.232348 10.818172 32 H 4.950265 4.211275 4.844382 5.688427 6.038170 33 H 3.198201 3.824869 6.132031 4.664017 3.871289 34 H 2.646796 4.614958 5.108078 6.065511 4.137734 35 H 6.410641 4.871331 5.727624 4.901477 6.527761 36 H 6.153625 5.781524 4.316185 6.398549 6.582317 37 H 7.009714 4.634092 5.932931 5.355597 7.593208 38 H 3.677140 5.671147 5.124484 5.635221 3.138936 39 H 4.687767 7.285969 3.372922 7.434893 4.276761 40 H 5.058223 8.515225 2.162735 9.990026 6.336395 41 H 5.779348 9.439992 2.145526 9.850680 5.539498 42 H 1.081145 6.945167 5.175806 8.213264 3.150622 43 H 7.614983 1.080595 9.826206 2.948837 8.471454 44 H 3.136752 8.480560 6.223361 8.508595 1.081491 45 H 8.948269 2.727844 11.342769 2.165836 9.368826 46 H 7.467832 4.044525 8.888560 2.147345 7.142454 47 H 10.706119 5.068220 13.198764 3.408811 10.746303 48 H 9.523169 5.902198 11.179720 3.409988 8.888056 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708893 5.020614 6.821942 6.255262 7.063180 34 H 7.066269 6.558289 8.293718 7.864139 8.652203 35 H 6.255153 4.669621 7.192836 5.859455 7.028249 36 H 7.706676 6.350813 8.763926 7.593286 8.719442 37 H 6.541381 5.516110 7.632997 6.770984 7.737938 38 H 6.935032 5.329320 7.797757 6.404633 7.571090 39 H 8.812802 7.054097 9.703376 8.131139 9.404828 40 H 11.149469 10.262008 12.389700 11.594133 12.599193 41 H 11.223877 9.516804 12.161595 10.598439 11.881932 42 H 9.152435 8.580883 10.278423 9.771203 10.565867 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583570 8.222403 10.304542 9.046147 10.061695 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382984 3.251867 0.000000 34 H 10.015397 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266357 4.749416 0.000000 36 H 9.998150 2.496823 4.716715 4.527014 1.776029 37 H 9.045562 2.473855 4.854832 4.877628 1.774130 38 H 8.740986 4.034335 2.601023 3.460933 3.492714 39 H 10.555325 4.319345 4.530198 4.581150 3.546233 40 H 13.958042 4.494155 6.149627 4.650794 6.438175 41 H 13.028378 5.806305 6.602088 6.116052 5.556433 42 H 11.840605 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397807 5.926899 44 H 11.045039 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867823 7.052004 6.736329 46 H 4.596554 5.573830 4.583468 6.086230 3.783250 47 H 2.676188 8.956407 7.685630 9.113501 8.221659 48 H 2.676179 8.048935 6.776300 8.410588 6.060060 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931217 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288714 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357777 4.701717 43 H 6.815416 5.592397 6.667606 8.347274 9.354872 44 H 7.266355 8.338939 3.662966 4.661074 7.154616 45 H 8.031794 6.782195 7.433321 9.307394 11.178178 46 H 5.501011 4.869540 4.466266 6.052960 9.516969 47 H 9.758068 8.562484 8.810643 10.753759 13.285683 48 H 7.826456 7.161944 6.521081 8.117825 11.943942 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610391 0.000000 44 H 5.807098 4.167826 9.291372 0.000000 45 H 11.654808 9.148474 2.249660 10.009530 0.000000 46 H 8.508394 8.075628 4.798841 7.533040 4.298456 47 H 13.207273 11.061208 4.700574 11.198699 2.451503 48 H 10.550667 10.212796 6.348173 9.066613 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009365132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3177 622. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000003089 -0.000001873 2 9 0.000000276 -0.000002327 -0.000000806 3 9 -0.000000192 0.000001408 -0.000000225 4 8 -0.000000216 0.000001520 0.000000633 5 7 -0.000000041 -0.000000848 0.000002837 6 7 0.000000368 -0.000000112 -0.000001334 7 7 -0.000000370 0.000000266 0.000003965 8 7 -0.000000309 -0.000000998 0.000005354 9 7 -0.000000173 0.000002466 -0.000000081 10 6 -0.000000084 0.000000157 0.000000057 11 6 0.000000006 -0.000000420 -0.000001771 12 6 0.000000049 -0.000001208 0.000001333 13 6 -0.000000071 0.000000394 -0.000000032 14 6 -0.000000022 0.000001098 -0.000002872 15 6 0.000000311 -0.000001153 -0.000001706 16 6 0.000000165 -0.000000765 -0.000000392 17 6 -0.000000204 0.000001985 0.000000406 18 6 0.000000017 -0.000001206 -0.000001627 19 6 0.000000100 -0.000000497 -0.000000451 20 6 -0.000000265 0.000002361 0.000000255 21 6 0.000000311 -0.000002235 0.000003897 22 6 0.000000459 -0.000002820 -0.000001976 23 6 -0.000000126 0.000001097 -0.000000174 24 6 0.000000052 -0.000000446 -0.000001135 25 6 0.000000113 0.000000238 0.000004873 26 6 0.000000116 -0.000001381 -0.000001289 27 6 -0.000000111 0.000001216 -0.000000647 28 6 0.000000170 -0.000000579 -0.000001118 29 6 -0.000000132 0.000001986 -0.000000399 30 6 0.000000034 0.000001093 -0.000000652 31 6 -0.000000553 0.000001695 -0.000000094 32 1 0.000000230 -0.000001359 -0.000002100 33 1 0.000000146 -0.000001527 0.000001443 34 1 0.000000290 -0.000002538 0.000000884 35 1 -0.000000152 0.000002078 -0.000002438 36 1 -0.000000079 0.000001585 -0.000002901 37 1 0.000000075 0.000000717 -0.000004082 38 1 -0.000000233 0.000001476 0.000001828 39 1 -0.000000395 0.000002945 0.000000653 40 1 0.000000190 -0.000001459 -0.000000828 41 1 -0.000000452 0.000003569 0.000000540 42 1 0.000000216 -0.000003014 0.000003420 43 1 0.000000508 -0.000003819 -0.000002009 44 1 -0.000000402 0.000001251 0.000006066 45 1 0.000000378 -0.000002652 -0.000001623 46 1 -0.000000200 0.000001940 -0.000000638 47 1 0.000000191 -0.000001350 -0.000001083 48 1 -0.000000405 0.000003259 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000052 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= -1.00D-11 DEPred=-1.07D-12 R= 9.31D+00 Trust test= 9.31D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.62528454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40974 0.59026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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-0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000010 0.000004 NO Predicted change in Energy=-3.485906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714495 2.562699 2 9 0 -3.569189 -1.142776 1.731901 3 9 0 -7.010339 -1.112186 -1.438216 4 8 0 -0.873559 0.290285 -1.258474 5 7 0 -2.130725 2.040710 0.730761 6 7 0 1.550279 -1.017719 0.229857 7 7 0 -1.823386 2.743147 -0.382126 8 7 0 -3.484801 3.761550 0.751172 9 7 0 8.660972 0.929636 -1.670687 10 6 0 -1.561304 -0.209809 -0.138798 11 6 0 -0.886712 -1.562258 0.256171 12 6 0 -1.438153 0.801592 1.025638 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805306 -2.513686 -0.940742 15 6 0 0.478425 -1.383328 0.866205 16 6 0 -3.968980 -0.907497 0.461850 17 6 0 -3.519361 -0.242473 -1.770091 18 6 0 2.652170 -0.968550 1.055224 19 6 0 -5.304169 -1.134893 0.170765 20 6 0 -4.850999 -0.456600 -2.113597 21 6 0 -3.122162 2.659636 1.390316 22 6 0 2.404218 -1.316024 2.361012 23 6 0 -5.722414 -0.899786 -1.130738 24 6 0 3.948880 -0.565542 0.491432 25 6 0 -2.665713 3.762727 -0.326409 26 6 0 5.113807 -0.522451 1.273539 27 6 0 4.033875 -0.212339 -0.863943 28 6 0 6.325763 -0.139194 0.723649 29 6 0 5.240884 0.172547 -1.425729 30 6 0 6.396826 0.211560 -0.633219 31 6 0 7.644701 0.607316 -1.205059 32 1 0 -1.527026 -2.012004 1.020949 33 1 0 -0.380163 1.026618 1.182512 34 1 0 -1.859333 0.401273 1.947624 35 1 0 -0.152183 -2.100498 -1.710755 36 1 0 -1.796836 -2.677952 -1.370251 37 1 0 -0.403912 -3.479700 -0.623570 38 1 0 -1.072264 1.245546 -1.315163 39 1 0 -2.815621 0.095737 -2.522174 40 1 0 -5.989073 -1.482703 0.934818 41 1 0 -5.210872 -0.286105 -3.121970 42 1 0 -3.535555 2.282924 2.315556 43 1 0 3.087329 -1.361033 3.197085 44 1 0 -2.680019 4.529062 -1.089396 45 1 0 5.080890 -0.791438 2.324018 46 1 0 3.135440 -0.244054 -1.469703 47 1 0 7.219372 -0.110084 1.337856 48 1 0 5.294600 0.443728 -2.474783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611002 4.273456 6.297563 0.000000 5 N 5.075905 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336734 8.722131 3.130654 4.811931 7 N 5.930652 4.755769 6.548542 2.772489 1.351441 8 N 7.156465 5.002136 6.401261 4.786120 2.189802 9 N 9.352683 12.862712 15.805476 9.564830 11.111353 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672581 2.969965 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919235 14 C 3.916180 4.081847 6.380762 2.822741 5.029233 15 C 1.749954 4.146140 7.839991 3.023756 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484741 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260476 9.980078 4.400981 5.660124 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959262 3.843807 6.111069 4.205488 1.342024 22 C 1.711993 6.008943 10.154288 5.140499 5.872911 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641553 11.141223 5.201013 6.619020 25 C 7.072785 5.396005 6.623947 4.017265 2.090255 26 C 4.702402 8.717186 12.437698 6.551350 7.703743 27 C 4.977178 8.087689 11.095683 4.948858 6.754377 28 C 6.077503 9.996691 13.545183 7.479539 8.732939 29 C 6.294682 9.450825 12.318407 6.117863 7.904499 30 C 6.767070 10.331964 13.496384 7.297646 8.827534 31 C 8.191640 11.723476 14.757413 8.524325 10.067818 32 H 2.767166 2.330545 6.076502 3.305045 4.107694 33 H 3.270977 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313921 6.347230 3.356059 2.059650 35 H 4.384981 4.944194 6.934360 2.537871 5.198580 36 H 4.784390 3.888619 5.443975 3.110525 5.176051 37 H 3.821420 4.585678 7.064959 3.851812 5.940625 38 H 5.208243 4.606877 6.390209 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851439 40 H 6.938235 2.570356 2.609897 5.841447 5.229047 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866799 3.475227 6.139357 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186073 6.699455 44 H 8.005945 6.396881 7.120184 4.610761 3.131548 45 H 4.433123 8.677437 12.667087 7.032769 7.909925 46 H 4.909747 7.483984 10.182901 4.049964 6.147738 47 H 6.775521 10.845035 14.532566 8.508629 9.613469 48 H 7.118558 9.938810 12.446158 6.288810 8.243865 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961696 2.254286 0.000000 9 N 7.613555 10.717788 12.704525 0.000000 10 C 3.235827 2.974533 4.501508 10.399036 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588020 2.428959 3.609079 10.453654 1.547259 13 C 4.676167 3.424828 4.416697 11.841537 1.535095 14 C 3.026053 5.383571 7.029997 10.099490 2.553919 15 C 1.299030 4.887173 6.495396 8.873539 2.558842 16 C 5.525232 4.317762 4.702992 12.939802 2.577683 17 C 5.504729 3.703607 4.731824 12.237003 2.548759 18 C 1.377612 5.989430 7.754271 6.865815 4.444631 19 C 6.855704 5.240299 5.255675 14.236516 3.867899 20 C 6.839809 4.733162 5.278843 13.590114 3.844844 21 C 6.058161 2.198941 1.324473 12.296540 3.606686 22 C 2.315172 6.471036 7.940648 7.774610 4.816443 23 C 7.399810 5.388302 5.502413 14.509312 4.332995 24 C 2.454827 6.710408 8.605278 5.395751 5.557505 25 C 6.398179 1.323693 1.353545 11.752757 4.127464 26 C 3.746104 7.844107 9.620894 4.833157 6.830048 27 C 2.830774 6.578340 8.656263 4.833733 5.641974 28 C 4.880664 8.714313 10.557639 3.511189 7.934395 29 C 4.216428 7.589533 9.682842 3.511437 6.933409 30 C 5.073957 8.604874 10.590822 2.591975 7.984600 31 C 6.468516 9.740825 11.732086 1.163403 9.303501 32 H 3.329300 4.966680 6.102425 10.940451 2.143384 33 H 2.968749 2.734494 4.159891 9.481154 2.160950 34 H 4.073048 3.303543 3.919835 11.137691 2.194402 35 H 2.799421 5.293305 7.178513 9.319604 2.833969 36 H 4.064467 5.510483 6.986906 11.066648 2.768336 37 H 3.257077 6.387256 7.988586 10.134635 3.502392 38 H 3.793045 1.917694 4.052203 9.744850 1.934180 39 H 5.279634 3.545859 4.959917 11.538310 2.710563 40 H 7.586502 6.078249 5.814404 15.074212 4.730544 41 H 7.581765 5.306428 5.862087 14.000440 4.714285 42 H 6.411716 3.228129 2.153186 12.902589 4.016869 43 H 3.359291 7.332814 8.684253 7.746475 5.836371 44 H 7.099481 2.103222 2.150451 11.912676 4.961054 45 H 4.111195 8.214958 9.827238 5.633538 7.107918 46 H 2.449448 5.890344 8.050139 5.652385 4.881791 47 H 5.847229 9.636946 11.397942 3.494361 8.904534 48 H 4.844671 7.767385 9.924344 3.495017 7.272369 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491028 17 C 3.574690 3.638351 1.397083 3.634876 4.922794 18 C 3.676229 4.457019 5.914970 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834903 5.829558 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439162 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942848 5.583418 7.054606 5.333730 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689000 8.337944 6.626006 4.732208 27 C 5.223898 5.877215 7.086950 5.359082 4.123815 28 C 7.366372 7.826536 9.445904 7.698088 5.979929 29 C 6.586788 7.142439 8.357154 6.633813 5.509512 30 C 7.548998 8.030369 9.460038 7.706636 6.310261 31 C 8.923410 9.354784 10.760567 9.011833 7.720641 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133590 35 H 2.167495 4.190907 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410461 2.733029 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147910 5.092851 3.427756 5.608217 6.468626 41 H 5.633717 5.711318 3.427793 5.397118 7.034027 42 H 5.103221 2.873557 3.943595 6.408215 5.626195 43 H 4.947976 5.465539 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036970 7.289510 6.982585 45 H 6.362580 6.835309 8.594921 6.947812 4.863973 46 H 4.570996 5.313930 6.256718 4.578264 3.716737 47 H 8.305869 8.710991 10.422557 8.681288 6.876334 48 H 7.049163 7.596774 8.616397 6.950426 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309081 6.827806 4.543887 4.997721 22 C 6.662685 7.301186 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809833 1.470284 9.276093 9.178013 25 C 4.912316 4.342184 7.250778 5.585276 5.076637 26 C 9.127109 9.158257 2.511239 10.494066 10.524941 27 C 8.141662 7.607456 2.482774 9.440380 8.975649 28 C 10.326692 10.156568 3.780616 11.685564 11.535628 29 C 9.463141 8.776829 3.762801 10.745061 10.134845 30 C 10.483386 9.991466 4.273868 11.805617 11.364485 31 C 11.830081 11.210606 5.702420 13.137785 12.573777 32 H 2.737821 3.858826 4.307627 3.969753 4.826329 33 H 4.140020 4.492552 3.632071 5.471891 5.749143 34 H 2.893271 4.122075 4.798589 4.169404 5.116593 35 H 4.550979 3.846254 4.098334 5.569154 4.994352 36 H 3.348032 3.009738 5.347770 4.130030 3.849010 37 H 4.528143 4.636828 4.296959 5.490137 5.579955 38 H 4.022975 2.899904 4.938863 5.077744 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715222 4.803166 7.102709 4.405632 5.371479 43 H 7.581471 8.341005 2.220580 8.923395 9.593664 44 H 5.798617 4.892380 7.953325 6.368245 5.533441 45 H 9.240199 9.540828 2.745885 10.611499 10.883334 46 H 7.392147 6.661577 2.670899 8.643594 8.015172 47 H 11.250888 11.180217 4.655768 12.619485 12.558919 48 H 9.811398 8.868673 4.630109 11.037430 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823644 2.538608 9.812089 0.000000 25 C 2.091005 7.662907 5.632885 7.947051 0.000000 26 C 8.830091 3.025596 11.106152 1.403782 9.024607 27 C 8.033604 3.778126 9.784116 1.403217 7.808622 28 C 9.876294 4.409581 12.213755 2.425957 9.857700 29 C 9.168220 4.960033 11.019565 2.426841 8.752839 30 C 10.034884 5.219180 12.180254 2.803777 9.738303 31 C 11.263806 6.624104 13.452012 4.232348 10.818193 32 H 4.950264 4.211275 4.844385 5.688426 6.038170 33 H 3.198201 3.824867 6.132031 4.664030 3.871289 34 H 2.646796 4.614961 5.108078 6.065523 4.137734 35 H 6.410640 4.871332 5.727618 4.901473 6.527761 36 H 6.153623 5.781525 4.316180 6.398546 6.582318 37 H 7.009713 4.634093 5.932929 5.355590 7.593208 38 H 3.677139 5.671141 5.124486 5.635221 3.138936 39 H 4.687763 7.285965 3.372922 7.434890 4.276760 40 H 5.058224 8.515230 2.162735 9.990029 6.336399 41 H 5.779345 9.439990 2.145526 9.850676 5.539498 42 H 1.081145 6.945171 5.175803 8.213279 3.150622 43 H 7.614983 1.080595 9.826208 2.948836 8.471448 44 H 3.136753 8.480555 6.223364 8.508602 1.081491 45 H 8.948283 2.727844 11.342771 2.165836 9.368834 46 H 7.467845 4.044525 8.888557 2.147345 7.142465 47 H 10.706140 5.068220 13.198765 3.408811 10.746318 48 H 9.523188 5.902198 11.179717 3.409988 8.888074 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394518 33 H 5.708906 5.020630 6.821958 6.255280 7.063198 34 H 7.066282 6.558302 8.293734 7.864154 8.652219 35 H 6.255150 4.669616 7.192831 5.859449 7.028244 36 H 7.706672 6.350810 8.763922 7.593281 8.719437 37 H 6.541374 5.516102 7.632988 6.770974 7.737928 38 H 6.935033 5.329323 7.797760 6.404639 7.571095 39 H 8.812799 7.054093 9.703373 8.131135 9.404825 40 H 11.149474 10.262010 12.389705 11.594135 12.599197 41 H 11.223875 9.516800 12.161592 10.598434 11.881928 42 H 9.152453 8.580899 10.278445 9.771223 10.565889 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583579 8.222414 10.304555 9.046162 10.061711 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383003 3.251865 0.000000 34 H 10.015414 2.606350 1.778875 0.000000 35 H 8.269182 3.059450 4.266360 4.749417 0.000000 36 H 9.998144 2.496823 4.716716 4.527012 1.776029 37 H 9.045551 2.473856 4.854833 4.877627 1.774130 38 H 8.740992 4.034335 2.601022 3.460932 3.492715 39 H 10.555323 4.319348 4.530198 4.581149 3.546231 40 H 13.958046 4.494156 6.149628 4.650795 6.438169 41 H 13.028373 5.806309 6.602088 6.116051 5.556427 42 H 11.840630 4.914937 3.580307 2.546705 6.846370 43 H 6.634977 5.143113 4.667213 5.397809 5.926900 44 H 11.045058 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844876 5.867833 7.052016 6.736325 46 H 4.596553 5.573830 4.583483 6.086241 3.783246 47 H 2.676188 8.956407 7.685646 9.113517 8.221654 48 H 2.676179 8.048934 6.776319 8.410603 6.060055 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171467 4.712196 2.412100 0.000000 40 H 4.931209 6.132748 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420173 7.187037 4.508445 5.357772 4.701716 43 H 6.815417 5.592399 6.667598 8.347270 9.354877 44 H 7.266357 8.338940 3.662966 4.661073 7.154621 45 H 8.031791 6.782188 7.433320 9.307391 11.178184 46 H 5.501008 4.869533 4.466270 6.052956 9.516970 47 H 9.758063 8.562474 8.810646 10.753756 13.285690 48 H 7.826451 7.161934 6.521088 8.117821 11.943944 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610395 0.000000 44 H 5.807100 4.167826 9.291364 0.000000 45 H 11.654806 9.148492 2.249660 10.009537 0.000000 46 H 8.508388 8.075641 4.798841 7.533049 4.298456 47 H 13.207271 11.061232 4.700574 11.198713 2.451503 48 H 10.550661 10.212817 6.348172 9.066631 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007226049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000467 -0.000003123 -0.000002251 2 9 0.000000318 -0.000002314 -0.000000757 3 9 -0.000000148 0.000001422 -0.000000208 4 8 -0.000000196 0.000001465 0.000000586 5 7 0.000000077 -0.000001148 0.000002996 6 7 -0.000000109 -0.000000270 -0.000001365 7 7 -0.000000132 0.000000401 0.000003633 8 7 0.000000060 -0.000001162 0.000005179 9 7 -0.000000357 0.000002418 0.000000013 10 6 0.000000034 0.000000016 0.000000112 11 6 0.000000163 -0.000000351 -0.000001603 12 6 0.000000151 -0.000001424 0.000001302 13 6 -0.000000037 0.000000445 -0.000000007 14 6 -0.000000015 0.000001090 -0.000002851 15 6 0.000000124 -0.000001077 -0.000001645 16 6 0.000000062 -0.000000792 -0.000000382 17 6 -0.000000266 0.000001987 0.000000310 18 6 0.000000269 -0.000001196 -0.000001401 19 6 0.000000084 -0.000000471 -0.000000509 20 6 -0.000000327 0.000002334 0.000000280 21 6 -0.000000041 -0.000001689 0.000003811 22 6 0.000000410 -0.000002842 -0.000001767 23 6 -0.000000119 0.000001104 -0.000000154 24 6 0.000000139 -0.000000441 -0.000001161 25 6 -0.000000389 0.000000293 0.000005279 26 6 0.000000270 -0.000001345 -0.000001267 27 6 -0.000000124 0.000001239 -0.000000816 28 6 0.000000075 -0.000000639 -0.000000933 29 6 -0.000000262 0.000001966 -0.000000459 30 6 -0.000000152 0.000001038 -0.000000533 31 6 -0.000000024 0.000001868 -0.000000356 32 1 0.000000258 -0.000001343 -0.000002151 33 1 0.000000117 -0.000001480 0.000001429 34 1 0.000000256 -0.000002494 0.000000879 35 1 -0.000000160 0.000002068 -0.000002445 36 1 -0.000000081 0.000001572 -0.000002918 37 1 0.000000063 0.000000730 -0.000004111 38 1 -0.000000266 0.000001568 0.000001809 39 1 -0.000000363 0.000002944 0.000000644 40 1 0.000000209 -0.000001448 -0.000000824 41 1 -0.000000447 0.000003570 0.000000532 42 1 0.000000239 -0.000003048 0.000003465 43 1 0.000000559 -0.000003807 -0.000002007 44 1 -0.000000361 0.000001151 0.000006095 45 1 0.000000373 -0.000002648 -0.000001599 46 1 -0.000000220 0.000001924 -0.000000650 47 1 0.000000204 -0.000001329 -0.000001086 48 1 -0.000000386 0.000003271 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000030 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.68D-11 DEPred=-3.49D-12 R= 7.70D+00 Trust test= 7.70D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-8.32674987D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930388D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 -0.00000 -0.00000 -0.72532 D7 1.39714 -0.00000 0.00000 -0.00000 -0.00000 1.39714 D8 3.11390 -0.00000 0.00000 0.00000 0.00000 3.11390 D9 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 0.00000 0.00000 -0.98135 D11 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-0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00000 0.00000 0.00000 -0.92419 D31 1.24685 0.00000 0.00000 0.00000 0.00000 1.24686 D32 -2.98857 0.00000 0.00000 0.00000 0.00000 -2.98856 D33 -2.99431 0.00000 0.00000 0.00000 0.00000 -2.99430 D34 -0.82326 0.00000 0.00000 0.00000 0.00000 -0.82325 D35 1.22451 0.00000 0.00000 0.00000 0.00000 1.22451 D36 1.17201 0.00000 0.00000 0.00000 0.00000 1.17201 D37 -2.94013 0.00000 0.00000 0.00000 0.00000 -2.94012 D38 -0.89237 0.00000 0.00000 0.00000 0.00000 -0.89236 D39 1.15754 -0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 -0.00000 0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 0.00000 0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 0.00000 0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13008 0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 0.00000 0.00000 0.00000 0.00000 -0.98915 D53 2.15744 -0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06327 D57 -1.07246 0.00000 0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92769 0.00000 0.00000 0.00001 0.00001 1.92770 D64 -1.24524 0.00000 0.00000 0.00001 0.00001 -1.24522 D65 -2.17225 0.00000 0.00000 0.00001 0.00001 -2.17224 D66 0.93801 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11819 -0.00000 0.00000 0.00000 0.00000 -3.11818 D90 0.02375 -0.00000 0.00000 0.00001 0.00001 0.02376 D91 0.02249 -0.00000 0.00000 0.00001 0.00001 0.02249 D92 -3.11876 0.00000 0.00000 0.00001 0.00001 -3.11875 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000017 0.000004 NO Predicted change in Energy=-2.024101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714520 2.562694 2 9 0 -3.569185 -1.142763 1.731908 3 9 0 -7.010347 -1.112174 -1.438197 4 8 0 -0.873560 0.290271 -1.258485 5 7 0 -2.130711 2.040709 0.730749 6 7 0 1.550276 -1.017725 0.229857 7 7 0 -1.823376 2.743139 -0.382144 8 7 0 -3.484779 3.761556 0.751159 9 7 0 8.660961 0.929676 -1.670672 10 6 0 -1.561303 -0.209816 -0.138803 11 6 0 -0.886715 -1.562266 0.256169 12 6 0 -1.438142 0.801589 1.025628 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805311 -2.513697 -0.940743 15 6 0 0.478423 -1.383339 0.866202 16 6 0 -3.968980 -0.907489 0.461856 17 6 0 -3.519365 -0.242480 -1.770089 18 6 0 2.652167 -0.968561 1.055224 19 6 0 -5.304170 -1.134880 0.170777 20 6 0 -4.851006 -0.456603 -2.113590 21 6 0 -3.122141 2.659643 1.390307 22 6 0 2.404217 -1.316045 2.361009 23 6 0 -5.722419 -0.899778 -1.130725 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665698 3.762724 -0.326426 26 6 0 5.113805 -0.522463 1.273540 27 6 0 4.033868 -0.212321 -0.863936 28 6 0 6.325759 -0.139195 0.723653 29 6 0 5.240875 0.172575 -1.425719 30 6 0 6.396818 0.211578 -0.633209 31 6 0 7.644691 0.607346 -1.205046 32 1 0 -1.527031 -2.012008 1.020947 33 1 0 -0.380151 1.026612 1.182497 34 1 0 -1.859321 0.401276 1.947617 35 1 0 -0.152186 -2.100513 -1.710756 36 1 0 -1.796841 -2.677960 -1.370253 37 1 0 -0.403922 -3.479712 -0.623569 38 1 0 -1.072263 1.245532 -1.315177 39 1 0 -2.815626 0.095723 -2.522177 40 1 0 -5.989074 -1.482683 0.934836 41 1 0 -5.210882 -0.286112 -3.121962 42 1 0 -3.535530 2.282939 2.315552 43 1 0 3.087328 -1.361059 3.197082 44 1 0 -2.680005 4.529054 -1.089418 45 1 0 5.080890 -0.791466 2.324014 46 1 0 3.135431 -0.244029 -1.469694 47 1 0 7.219369 -0.110093 1.337858 48 1 0 5.294588 0.443772 -2.474768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075916 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130653 4.811920 7 N 5.930666 4.755765 6.548538 2.772488 1.351441 8 N 7.156476 5.002133 6.401262 4.786121 2.189802 9 N 9.352683 12.862699 15.805476 9.564822 11.111319 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672591 2.969963 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081853 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839991 3.023760 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260469 9.980078 4.400984 5.660116 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959271 3.843805 6.111071 4.205489 1.342025 22 C 1.711993 6.008937 10.154286 5.140506 5.872914 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641544 11.141223 5.201012 6.619003 25 C 7.072799 5.396001 6.623944 4.017265 2.090255 26 C 4.702403 8.717178 12.437698 6.551353 7.703732 27 C 4.977178 8.087678 11.095683 4.948849 6.754346 28 C 6.077503 9.996682 13.545183 7.479539 8.732921 29 C 6.294682 9.450814 12.318407 6.117854 7.904464 30 C 6.767070 10.331953 13.496384 7.297641 8.827505 31 C 8.191640 11.723464 14.757413 8.524318 10.067787 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270992 3.895893 7.443248 2.596929 2.072904 34 H 3.416331 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944199 6.934369 2.537869 5.198579 36 H 4.784386 3.888629 5.443982 3.110520 5.176052 37 H 3.821411 4.585683 7.064963 3.851811 5.940625 38 H 5.208255 4.606876 6.390207 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938231 2.570356 2.609896 5.841447 5.229044 41 H 8.360963 5.195101 2.599138 4.755747 5.453891 42 H 5.866806 3.475228 6.139363 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186081 6.699459 44 H 8.005959 6.396876 7.120179 4.610760 3.131548 45 H 4.433124 8.677431 12.667087 7.032775 7.909924 46 H 4.909746 7.483973 10.182901 4.049950 6.147701 47 H 6.775522 10.845026 14.532565 8.508630 9.613455 48 H 7.118558 9.938797 12.446158 6.288796 8.243823 6 7 8 9 10 6 N 0.000000 7 N 5.089221 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613555 10.717755 12.704480 0.000000 10 C 3.235822 2.974532 4.501509 10.399026 0.000000 11 C 2.497227 4.452111 5.944580 10.053885 1.562112 12 C 3.588007 2.428959 3.609080 10.453628 1.547259 13 C 4.676164 3.424825 4.416699 11.841530 1.535095 14 C 3.026058 5.383569 7.029999 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873540 2.558842 16 C 5.525229 4.317759 4.702992 12.939794 2.577683 17 C 5.504730 3.703606 4.731828 12.237001 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444629 19 C 6.855702 5.240294 5.255674 14.236510 3.867899 20 C 6.839810 4.733159 5.278847 13.590114 3.844845 21 C 6.058148 2.198942 1.324473 12.296498 3.606687 22 C 2.315172 6.471044 7.940650 7.774610 4.816446 23 C 7.399810 5.388299 5.502414 14.509310 4.332995 24 C 2.454827 6.710396 8.605258 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752717 4.127464 26 C 3.746104 7.844101 9.620880 4.833157 6.830045 27 C 2.830775 6.578311 8.656227 4.833733 5.641963 28 C 4.880665 8.714300 10.557616 3.511189 7.934391 29 C 4.216428 7.589498 9.682800 3.511438 6.933397 30 C 5.073957 8.604849 10.590787 2.591975 7.984591 31 C 6.468516 9.740795 11.732045 1.163403 9.303491 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481122 2.160950 34 H 4.073035 3.303544 3.919835 11.137664 2.194402 35 H 2.799426 5.293303 7.178514 9.319614 2.833969 36 H 4.064471 5.510479 6.986908 11.066658 2.768336 37 H 3.257085 6.387254 7.988587 10.134655 3.502392 38 H 3.793042 1.917694 4.052204 9.744834 1.934180 39 H 5.279636 3.545859 4.959922 11.538310 2.710563 40 H 7.586499 6.078244 5.814402 15.074205 4.730544 41 H 7.581767 5.306427 5.862091 14.000443 4.714285 42 H 6.411702 3.228129 2.153186 12.902546 4.016872 43 H 3.359291 7.332824 8.684256 7.746476 5.836374 44 H 7.099473 2.103222 2.150451 11.912636 4.961053 45 H 4.111195 8.214963 9.827236 5.633539 7.107919 46 H 2.449448 5.890306 8.050098 5.652385 4.881777 47 H 5.847229 9.636938 11.397923 3.494361 8.904531 48 H 4.844671 7.767340 9.924292 3.495017 7.272355 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914969 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175825 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583402 7.054603 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688990 8.337943 6.626009 4.732209 27 C 5.223899 5.877190 7.086943 5.359093 4.123815 28 C 7.366373 7.826521 9.445901 7.698092 5.979929 29 C 6.586788 7.142411 8.357147 6.633824 5.509512 30 C 7.548998 8.030346 9.460033 7.706644 6.310262 31 C 8.923411 9.354759 10.760561 9.011843 7.720642 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626191 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362580 6.835307 8.594921 6.947811 4.863973 46 H 4.570997 5.313899 6.256710 4.578278 3.716737 47 H 8.305869 8.710979 10.422555 8.681292 6.876334 48 H 7.049164 7.596740 8.616388 6.950440 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309085 6.827794 4.543888 4.997725 22 C 6.662682 7.301188 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809833 1.470284 9.276089 9.178014 25 C 4.912313 4.342185 7.250772 5.585272 5.076636 26 C 9.127105 9.158259 2.511240 10.494062 10.524943 27 C 8.141655 7.607454 2.482774 9.440376 8.975649 28 C 10.326686 10.156569 3.780616 11.685560 11.535630 29 C 9.463134 8.776826 3.762802 10.745056 10.134845 30 C 10.483379 9.991464 4.273868 11.805612 11.364486 31 C 11.830074 11.210604 5.702421 13.137780 12.573778 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798577 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348040 3.009738 5.347772 4.130040 3.849013 37 H 4.528147 4.636828 4.296965 5.490142 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715225 4.803173 7.102694 4.405636 5.371486 43 H 7.581468 8.341008 2.220580 8.923392 9.593665 44 H 5.798613 4.892379 7.953321 6.368240 5.533439 45 H 9.240197 9.540832 2.745885 10.611496 10.883337 46 H 7.392139 6.661573 2.670899 8.643589 8.015171 47 H 11.250883 11.180218 4.655769 12.619481 12.558921 48 H 9.811389 8.868669 4.630109 11.037424 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823623 2.538609 9.812088 0.000000 25 C 2.091004 7.662913 5.632882 7.947036 0.000000 26 C 8.830076 3.025596 11.106152 1.403782 9.024599 27 C 8.033570 3.778126 9.784115 1.403217 7.808590 28 C 9.876271 4.409581 12.213754 2.425957 9.857684 29 C 9.168181 4.960033 11.019564 2.426841 8.752800 30 C 10.034850 5.219181 12.180252 2.803777 9.738272 31 C 11.263767 6.624105 13.452011 4.232348 10.818157 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664011 3.871290 34 H 2.646796 4.614958 5.108078 6.065505 4.137734 35 H 6.410641 4.871330 5.727626 4.901478 6.527761 36 H 6.153627 5.781524 4.316187 6.398551 6.582316 37 H 7.009714 4.634091 5.932932 5.355601 7.593207 38 H 3.677140 5.671149 5.124484 5.635218 3.138936 39 H 4.687768 7.285970 3.372922 7.434892 4.276762 40 H 5.058224 8.515225 2.162735 9.990025 6.336395 41 H 5.779350 9.439992 2.145526 9.850679 5.539499 42 H 1.081145 6.945167 5.175809 8.213256 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471456 44 H 3.136752 8.480563 6.223360 8.508589 1.081491 45 H 8.948278 2.727844 11.342771 2.165836 9.368837 46 H 7.467806 4.044525 8.888555 2.147345 7.142424 47 H 10.706120 5.068220 13.198765 3.408811 10.746307 48 H 9.523141 5.902198 11.179715 3.409988 8.888024 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708894 5.020597 6.821940 6.255245 7.063170 34 H 7.066269 6.558277 8.293716 7.864126 8.652195 35 H 6.255151 4.669627 7.192835 5.859461 7.028252 36 H 7.706675 6.350819 8.763926 7.593292 8.719445 37 H 6.541380 5.516121 7.632998 6.770995 7.737944 38 H 6.935034 5.329308 7.797757 6.404621 7.571084 39 H 8.812803 7.054092 9.703376 8.131134 9.404826 40 H 11.149469 10.262005 12.389700 11.594130 12.599191 41 H 11.223879 9.516802 12.161596 10.598436 11.881931 42 H 9.152434 8.580865 10.278418 9.771183 10.565853 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583573 8.222382 10.304541 9.046123 10.061682 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382973 3.251868 0.000000 34 H 10.015388 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266355 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045570 2.473855 4.854832 4.877628 1.774130 38 H 8.740978 4.034335 2.601023 3.460932 3.492713 39 H 10.555323 4.319344 4.530198 4.581150 3.546234 40 H 13.958040 4.494155 6.149627 4.650794 6.438178 41 H 13.028376 5.806305 6.602088 6.116052 5.556434 42 H 11.840590 4.914941 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667219 5.397807 5.926898 44 H 11.045023 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867831 7.052009 6.736324 46 H 4.596554 5.573831 4.583444 6.086212 3.783262 47 H 2.676188 8.956407 7.685632 9.113502 8.221657 48 H 2.676179 8.048935 6.776278 8.410571 6.060069 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508446 5.357779 4.701719 43 H 6.815415 5.592395 6.667608 8.347275 9.354871 44 H 7.266354 8.338939 3.662966 4.661074 7.154615 45 H 8.031791 6.782188 7.433328 9.307397 11.178180 46 H 5.501020 4.869558 4.466246 6.052952 9.516965 47 H 9.758066 8.562482 8.810646 10.753760 13.285684 48 H 7.826464 7.161960 6.521063 8.117818 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610391 0.000000 44 H 5.807098 4.167826 9.291375 0.000000 45 H 11.654811 9.148482 2.249661 10.009543 0.000000 46 H 8.508390 8.075603 4.798841 7.533009 4.298456 47 H 13.207275 11.061208 4.700574 11.198704 2.451503 48 H 10.550663 10.212770 6.348173 9.066579 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011239844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3195 2882. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000472 -0.000003139 -0.000001945 2 9 0.000000294 -0.000002331 -0.000000768 3 9 -0.000000182 0.000001411 -0.000000228 4 8 -0.000000207 0.000001487 0.000000625 5 7 -0.000000027 -0.000000975 0.000002912 6 7 0.000000229 -0.000000174 -0.000001399 7 7 -0.000000246 0.000000321 0.000003871 8 7 -0.000000161 -0.000001075 0.000005264 9 7 -0.000000271 0.000002433 -0.000000032 10 6 -0.000000070 0.000000133 0.000000063 11 6 0.000000084 -0.000000409 -0.000001715 12 6 0.000000092 -0.000001304 0.000001328 13 6 -0.000000060 0.000000386 0.000000047 14 6 -0.000000031 0.000001113 -0.000002845 15 6 0.000000237 -0.000001083 -0.000001678 16 6 0.000000150 -0.000000750 -0.000000493 17 6 -0.000000224 0.000001984 0.000000377 18 6 0.000000191 -0.000001207 -0.000001510 19 6 0.000000081 -0.000000493 -0.000000476 20 6 -0.000000253 0.000002367 0.000000246 21 6 0.000000190 -0.000002010 0.000003865 22 6 0.000000373 -0.000002797 -0.000001947 23 6 -0.000000140 0.000001080 -0.000000106 24 6 0.000000041 -0.000000443 -0.000001180 25 6 -0.000000123 0.000000285 0.000005038 26 6 0.000000113 -0.000001365 -0.000001288 27 6 -0.000000137 0.000001189 -0.000000612 28 6 0.000000152 -0.000000622 -0.000000936 29 6 -0.000000293 0.000001973 -0.000000520 30 6 -0.000000152 0.000001024 -0.000000529 31 6 -0.000000124 0.000001839 -0.000000301 32 1 0.000000233 -0.000001348 -0.000002131 33 1 0.000000131 -0.000001508 0.000001441 34 1 0.000000286 -0.000002508 0.000000880 35 1 -0.000000152 0.000002069 -0.000002450 36 1 -0.000000077 0.000001578 -0.000002907 37 1 0.000000076 0.000000713 -0.000004095 38 1 -0.000000244 0.000001509 0.000001806 39 1 -0.000000397 0.000002949 0.000000647 40 1 0.000000200 -0.000001457 -0.000000827 41 1 -0.000000451 0.000003571 0.000000533 42 1 0.000000235 -0.000003042 0.000003428 43 1 0.000000496 -0.000003818 -0.000002025 44 1 -0.000000376 0.000001215 0.000006067 45 1 0.000000389 -0.000002628 -0.000001630 46 1 -0.000000194 0.000001925 -0.000000653 47 1 0.000000215 -0.000001327 -0.000001090 48 1 -0.000000371 0.000003255 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000030 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 3.32D-11 DEPred=-2.02D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.21360375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07420 0.92580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 0.00000 1.86962 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 -0.00000 0.00000 2.06647 A52 2.12111 0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 0.00000 -0.00000 2.09561 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 -0.00000 0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A59 2.25474 -0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08492 0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 -0.00000 0.00000 -0.00000 2.12925 A63 2.12546 0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 0.00000 -0.00000 0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 -0.00000 0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 -0.00000 0.00000 2.11088 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.221061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714518 2.562693 2 9 0 -3.569186 -1.142766 1.731906 3 9 0 -7.010346 -1.112174 -1.438200 4 8 0 -0.873560 0.290274 -1.258483 5 7 0 -2.130713 2.040708 0.730753 6 7 0 1.550276 -1.017724 0.229856 7 7 0 -1.823378 2.743141 -0.382138 8 7 0 -3.484782 3.761554 0.751165 9 7 0 8.660964 0.929668 -1.670673 10 6 0 -1.561303 -0.209814 -0.138803 11 6 0 -0.886714 -1.562265 0.256167 12 6 0 -1.438144 0.801589 1.025630 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805310 -2.513694 -0.940745 15 6 0 0.478423 -1.383338 0.866201 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519365 -0.242477 -1.770090 18 6 0 2.652168 -0.968559 1.055223 19 6 0 -5.304170 -1.134882 0.170775 20 6 0 -4.851005 -0.456600 -2.113591 21 6 0 -3.122144 2.659641 1.390312 22 6 0 2.404217 -1.316043 2.361008 23 6 0 -5.722419 -0.899778 -1.130727 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665701 3.762724 -0.326420 26 6 0 5.113803 -0.522451 1.273542 27 6 0 4.033871 -0.212334 -0.863940 28 6 0 6.325757 -0.139186 0.723655 29 6 0 5.240879 0.172561 -1.425723 30 6 0 6.396820 0.211575 -0.633211 31 6 0 7.644694 0.607340 -1.205048 32 1 0 -1.527030 -2.012009 1.020945 33 1 0 -0.380152 1.026612 1.182499 34 1 0 -1.859322 0.401274 1.947618 35 1 0 -0.152185 -2.100509 -1.710758 36 1 0 -1.796840 -2.677957 -1.370255 37 1 0 -0.403920 -3.479709 -0.623572 38 1 0 -1.072264 1.245536 -1.315174 39 1 0 -2.815626 0.095727 -2.522176 40 1 0 -5.989074 -1.482687 0.934833 41 1 0 -5.210881 -0.286108 -3.121963 42 1 0 -3.535533 2.282934 2.315555 43 1 0 3.087328 -1.361058 3.197081 44 1 0 -2.680008 4.529056 -1.089410 45 1 0 5.080886 -0.791443 2.324019 46 1 0 3.135437 -0.244050 -1.469701 47 1 0 7.219366 -0.110074 1.337863 48 1 0 5.294595 0.443746 -2.474775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611009 4.273456 6.297563 0.000000 5 N 5.075914 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130654 4.811921 7 N 5.930664 4.755765 6.548539 2.772488 1.351441 8 N 7.156474 5.002133 6.401261 4.786121 2.189802 9 N 9.352683 12.862702 15.805477 9.564825 11.111326 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672589 2.969963 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980078 4.400983 5.660117 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661205 21 C 5.959269 3.843805 6.111071 4.205489 1.342025 22 C 1.711993 6.008937 10.154286 5.140505 5.872912 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641546 11.141223 5.201012 6.619005 25 C 7.072796 5.396001 6.623944 4.017266 2.090255 26 C 4.702403 8.717177 12.437697 6.551350 7.703728 27 C 4.977178 8.087682 11.095685 4.948855 6.754357 28 C 6.077503 9.996682 13.545183 7.479537 8.732920 29 C 6.294682 9.450817 12.318409 6.117859 7.904476 30 C 6.767070 10.331955 13.496385 7.297642 8.827511 31 C 8.191640 11.723466 14.757414 8.524320 10.067793 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270989 3.895893 7.443248 2.596929 2.072904 34 H 3.416329 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944199 6.934368 2.537869 5.198580 36 H 4.784386 3.888628 5.443981 3.110520 5.176052 37 H 3.821412 4.585683 7.064963 3.851811 5.940625 38 H 5.208253 4.606876 6.390207 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851442 40 H 6.938231 2.570356 2.609896 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755747 5.453891 42 H 5.866804 3.475227 6.139362 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186080 6.699458 44 H 8.005957 6.396877 7.120180 4.610761 3.131548 45 H 4.433124 8.677428 12.667085 7.032771 7.909914 46 H 4.909746 7.483979 10.182904 4.049959 6.147719 47 H 6.775522 10.845025 14.532564 8.508627 9.613450 48 H 7.118558 9.938802 12.446161 6.288804 8.243840 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613556 10.717763 12.704489 0.000000 10 C 3.235823 2.974532 4.501509 10.399028 0.000000 11 C 2.497227 4.452111 5.944580 10.053885 1.562112 12 C 3.588009 2.428959 3.609080 10.453633 1.547259 13 C 4.676165 3.424825 4.416698 11.841532 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553918 15 C 1.299030 4.887174 6.495394 8.873540 2.558842 16 C 5.525229 4.317759 4.702992 12.939796 2.577683 17 C 5.504730 3.703606 4.731827 12.237003 2.548759 18 C 1.377612 5.989427 7.754262 6.865815 4.444629 19 C 6.855702 5.240295 5.255674 14.236512 3.867899 20 C 6.839810 4.733159 5.278846 13.590115 3.844845 21 C 6.058150 2.198942 1.324473 12.296506 3.606687 22 C 2.315172 6.471042 7.940649 7.774610 4.816445 23 C 7.399810 5.388299 5.502414 14.509311 4.332995 24 C 2.454827 6.710398 8.605261 5.395751 5.557501 25 C 6.398171 1.323693 1.353545 11.752726 4.127464 26 C 3.746105 7.844097 9.620876 4.833157 6.830044 27 C 2.830775 6.578323 8.656241 4.833733 5.641968 28 C 4.880665 8.714298 10.557614 3.511189 7.934390 29 C 4.216428 7.589511 9.682814 3.511438 6.933401 30 C 5.073957 8.604854 10.590794 2.591975 7.984593 31 C 6.468517 9.740801 11.732053 1.163403 9.303494 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481128 2.160950 34 H 4.073036 3.303543 3.919835 11.137669 2.194402 35 H 2.799425 5.293304 7.178514 9.319613 2.833969 36 H 4.064470 5.510480 6.986908 11.066656 2.768336 37 H 3.257084 6.387254 7.988587 10.134651 3.502392 38 H 3.793043 1.917694 4.052204 9.744838 1.934180 39 H 5.279636 3.545859 4.959921 11.538312 2.710563 40 H 7.586500 6.078244 5.814402 15.074207 4.730544 41 H 7.581767 5.306427 5.862091 14.000444 4.714285 42 H 6.411704 3.228129 2.153186 12.902554 4.016871 43 H 3.359291 7.332823 8.684255 7.746476 5.836373 44 H 7.099474 2.103222 2.150451 11.912645 4.961053 45 H 4.111196 8.214952 9.827224 5.633538 7.107915 46 H 2.449448 5.890326 8.050119 5.652385 4.881785 47 H 5.847229 9.636932 11.397917 3.494361 8.904529 48 H 4.844671 7.767360 9.924313 3.495017 7.272361 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439159 22 C 3.914231 4.585993 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583404 7.054604 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688987 8.337941 6.626011 4.732209 27 C 5.223899 5.877198 7.086947 5.359089 4.123815 28 C 7.366373 7.826520 9.445900 7.698094 5.979929 29 C 6.586788 7.142420 8.357150 6.633820 5.509512 30 C 7.548998 8.030350 9.460034 7.706643 6.310262 31 C 8.923411 9.354763 10.760563 9.011841 7.720642 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766807 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943600 6.408218 5.626191 43 H 4.947976 5.465540 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362580 6.835299 8.594918 6.947816 4.863973 46 H 4.570997 5.313913 6.256716 4.578271 3.716737 47 H 8.305869 8.710975 10.422553 8.681294 6.876334 48 H 7.049164 7.596753 8.616393 6.950435 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309085 6.827796 4.543887 4.997725 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809833 1.470284 9.276090 9.178014 25 C 4.912313 4.342184 7.250773 5.585272 5.076636 26 C 9.127104 9.158257 2.511240 10.494062 10.524942 27 C 8.141658 7.607457 2.482774 9.440378 8.975652 28 C 10.326686 10.156568 3.780616 11.685560 11.535629 29 C 9.463137 8.776829 3.762802 10.745058 10.134847 30 C 10.483381 9.991466 4.273868 11.805613 11.364486 31 C 11.830076 11.210606 5.702421 13.137782 12.573779 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569161 4.994359 36 H 3.348040 3.009738 5.347772 4.130039 3.849012 37 H 4.528146 4.636828 4.296964 5.490142 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803172 7.102696 4.405636 5.371485 43 H 7.581468 8.341007 2.220580 8.923392 9.593665 44 H 5.798613 4.892379 7.953322 6.368240 5.533439 45 H 9.240194 9.540829 2.745885 10.611494 10.883334 46 H 7.392144 6.661578 2.670899 8.643593 8.015175 47 H 11.250882 11.180217 4.655769 12.619480 12.558920 48 H 9.811394 8.868674 4.630109 11.037428 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823626 2.538609 9.812088 0.000000 25 C 2.091004 7.662912 5.632882 7.947039 0.000000 26 C 8.830072 3.025596 11.106151 1.403782 9.024594 27 C 8.033582 3.778126 9.784117 1.403217 7.808603 28 C 9.876269 4.409581 12.213754 2.425957 9.857682 29 C 9.168194 4.960033 11.019566 2.426841 8.752814 30 C 10.034856 5.219181 12.180253 2.803777 9.738279 31 C 11.263775 6.624105 13.452012 4.232348 10.818165 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664013 3.871290 34 H 2.646796 4.614958 5.108078 6.065508 4.137734 35 H 6.410641 4.871330 5.727626 4.901477 6.527761 36 H 6.153626 5.781524 4.316186 6.398550 6.582317 37 H 7.009714 4.634092 5.932932 5.355599 7.593208 38 H 3.677140 5.671148 5.124484 5.635219 3.138936 39 H 4.687768 7.285969 3.372922 7.434892 4.276762 40 H 5.058224 8.515226 2.162735 9.990025 6.336395 41 H 5.779350 9.439992 2.145526 9.850679 5.539499 42 H 1.081145 6.945166 5.175808 8.213259 3.150622 43 H 7.614983 1.080595 9.826207 2.948837 8.471455 44 H 3.136752 8.480561 6.223360 8.508591 1.081491 45 H 8.948267 2.727844 11.342769 2.165836 9.368825 46 H 7.467825 4.044525 8.888559 2.147345 7.142446 47 H 10.706115 5.068220 13.198763 3.408811 10.746300 48 H 9.523159 5.902198 11.179719 3.409988 8.888046 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708891 5.020608 6.821939 6.255256 7.063175 34 H 7.066267 6.558285 8.293715 7.864134 8.652199 35 H 6.255153 4.669622 7.192836 5.859457 7.028251 36 H 7.706676 6.350815 8.763927 7.593288 8.719444 37 H 6.541383 5.516114 7.633000 6.770988 7.737941 38 H 6.935031 5.329316 7.797756 6.404629 7.571087 39 H 8.812801 7.054095 9.703375 8.131137 9.404827 40 H 11.149468 10.262008 12.389699 11.594132 12.599192 41 H 11.223877 9.516804 12.161595 10.598438 11.881931 42 H 9.152431 8.580876 10.278417 9.771195 10.565860 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583568 8.222396 10.304538 9.046138 10.061688 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382978 3.251867 0.000000 34 H 10.015393 2.606353 1.778875 0.000000 35 H 8.269190 3.059450 4.266356 4.749416 0.000000 36 H 9.998152 2.496823 4.716714 4.527014 1.776029 37 H 9.045567 2.473855 4.854832 4.877627 1.774130 38 H 8.740982 4.034335 2.601023 3.460932 3.492713 39 H 10.555324 4.319345 4.530198 4.581150 3.546233 40 H 13.958041 4.494155 6.149627 4.650794 6.438177 41 H 13.028377 5.806305 6.602088 6.116052 5.556434 42 H 11.840597 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667218 5.397807 5.926898 44 H 11.045031 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867822 7.052003 6.736328 46 H 4.596554 5.573831 4.583461 6.086224 3.783253 47 H 2.676188 8.956407 7.685627 9.113499 8.221659 48 H 2.676179 8.048935 6.776292 8.410582 6.060063 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357778 4.701719 43 H 6.815415 5.592396 6.667607 8.347274 9.354872 44 H 7.266354 8.338939 3.662966 4.661074 7.154615 45 H 8.031794 6.782195 7.433321 9.307394 11.178178 46 H 5.501013 4.869545 4.466261 6.052958 9.516968 47 H 9.758069 8.562486 8.810641 10.753758 13.285683 48 H 7.826458 7.161950 6.521075 8.117823 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610391 0.000000 44 H 5.807098 4.167826 9.291373 0.000000 45 H 11.654808 9.148472 2.249660 10.009530 0.000000 46 H 8.508393 8.075621 4.798841 7.533031 4.298456 47 H 13.207273 11.061203 4.700574 11.198696 2.451503 48 H 10.550666 10.212788 6.348173 9.066603 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010320399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1455 406. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000469 -0.000003121 -0.000002027 2 9 0.000000299 -0.000002327 -0.000000763 3 9 -0.000000172 0.000001416 -0.000000222 4 8 -0.000000203 0.000001480 0.000000615 5 7 -0.000000017 -0.000001018 0.000002960 6 7 0.000000116 -0.000000187 -0.000001410 7 7 -0.000000219 0.000000355 0.000003756 8 7 -0.000000085 -0.000001129 0.000005247 9 7 -0.000000269 0.000002441 -0.000000031 10 6 -0.000000038 0.000000105 0.000000073 11 6 0.000000130 -0.000000401 -0.000001687 12 6 0.000000118 -0.000001356 0.000001320 13 6 -0.000000047 0.000000403 0.000000043 14 6 -0.000000030 0.000001117 -0.000002844 15 6 0.000000209 -0.000001095 -0.000001659 16 6 0.000000129 -0.000000762 -0.000000457 17 6 -0.000000248 0.000001984 0.000000341 18 6 0.000000228 -0.000001199 -0.000001469 19 6 0.000000066 -0.000000485 -0.000000497 20 6 -0.000000266 0.000002359 0.000000257 21 6 0.000000104 -0.000001896 0.000003863 22 6 0.000000369 -0.000002827 -0.000001892 23 6 -0.000000133 0.000001085 -0.000000110 24 6 0.000000062 -0.000000440 -0.000001188 25 6 -0.000000184 0.000000290 0.000005112 26 6 0.000000186 -0.000001361 -0.000001274 27 6 -0.000000119 0.000001212 -0.000000678 28 6 0.000000148 -0.000000607 -0.000001024 29 6 -0.000000211 0.000001986 -0.000000462 30 6 -0.000000118 0.000001043 -0.000000547 31 6 -0.000000244 0.000001797 -0.000000249 32 1 0.000000236 -0.000001348 -0.000002136 33 1 0.000000130 -0.000001496 0.000001439 34 1 0.000000277 -0.000002502 0.000000880 35 1 -0.000000157 0.000002065 -0.000002447 36 1 -0.000000081 0.000001576 -0.000002911 37 1 0.000000073 0.000000715 -0.000004099 38 1 -0.000000250 0.000001525 0.000001810 39 1 -0.000000386 0.000002944 0.000000646 40 1 0.000000204 -0.000001451 -0.000000824 41 1 -0.000000448 0.000003568 0.000000533 42 1 0.000000243 -0.000003046 0.000003434 43 1 0.000000521 -0.000003816 -0.000002019 44 1 -0.000000371 0.000001197 0.000006069 45 1 0.000000376 -0.000002654 -0.000001621 46 1 -0.000000210 0.000001936 -0.000000652 47 1 0.000000200 -0.000001343 -0.000001092 48 1 -0.000000388 0.000003267 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000015 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= 3.59D-11 DEPred=-2.22D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.34556679D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48395 0.51605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-3.551842D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714502 2.562698 2 9 0 -3.569189 -1.142772 1.731903 3 9 0 -7.010341 -1.112183 -1.438211 4 8 0 -0.873559 0.290280 -1.258477 5 7 0 -2.130721 2.040709 0.730758 6 7 0 1.550278 -1.017721 0.229857 7 7 0 -1.823383 2.743145 -0.382131 8 7 0 -3.484794 3.761552 0.751167 9 7 0 8.660968 0.929649 -1.670683 10 6 0 -1.561304 -0.209811 -0.138799 11 6 0 -0.886713 -1.562261 0.256171 12 6 0 -1.438150 0.801591 1.025636 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805307 -2.513690 -0.940741 15 6 0 0.478424 -1.383331 0.866204 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519362 -0.242475 -1.770090 18 6 0 2.652169 -0.968553 1.055224 19 6 0 -5.304169 -1.134889 0.170768 20 6 0 -4.851000 -0.456601 -2.113595 21 6 0 -3.122155 2.659639 1.390313 22 6 0 2.404218 -1.316030 2.361011 23 6 0 -5.722415 -0.899784 -1.130735 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665708 3.762726 -0.326414 26 6 0 5.113807 -0.522456 1.273539 27 6 0 4.033872 -0.212332 -0.863940 28 6 0 6.325762 -0.139195 0.723649 29 6 0 5.240880 0.172557 -1.425726 30 6 0 6.396823 0.211566 -0.633216 31 6 0 7.644698 0.607326 -1.205056 32 1 0 -1.527028 -2.012005 1.020949 33 1 0 -0.380159 1.026616 1.182508 34 1 0 -1.859330 0.401274 1.947622 35 1 0 -0.152184 -2.100504 -1.710755 36 1 0 -1.796838 -2.677955 -1.370251 37 1 0 -0.403915 -3.479704 -0.623569 38 1 0 -1.072263 1.245542 -1.315167 39 1 0 -2.815622 0.095733 -2.522174 40 1 0 -5.989074 -1.482697 0.934823 41 1 0 -5.210874 -0.286107 -3.121968 42 1 0 -3.535548 2.282929 2.315554 43 1 0 3.087329 -1.361041 3.197085 44 1 0 -2.680014 4.529060 -1.089403 45 1 0 5.080891 -0.791449 2.324016 46 1 0 3.135436 -0.244044 -1.469700 47 1 0 7.219372 -0.110089 1.337855 48 1 0 5.294595 0.443744 -2.474778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611004 4.273457 6.297563 0.000000 5 N 5.075908 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336733 8.722131 3.130653 4.811927 7 N 5.930656 4.755768 6.548541 2.772488 1.351441 8 N 7.156469 5.002136 6.401262 4.786120 2.189802 9 N 9.352683 12.862708 15.805475 9.564827 11.111342 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672584 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916178 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400981 5.660122 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959265 3.843807 6.111070 4.205489 1.342025 22 C 1.711993 6.008942 10.154288 5.140501 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641551 11.141222 5.201012 6.619014 25 C 7.072789 5.396004 6.623947 4.017266 2.090255 26 C 4.702402 8.717184 12.437698 6.551350 7.703740 27 C 4.977178 8.087685 11.095682 4.948854 6.754366 28 C 6.077503 9.996689 13.545183 7.479538 8.732934 29 C 6.294682 9.450822 12.318406 6.117859 7.904487 30 C 6.767070 10.331961 13.496384 7.297644 8.827525 31 C 8.191640 11.723473 14.757412 8.524322 10.067808 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313921 6.347231 3.356059 2.059650 35 H 4.384980 4.944195 6.934362 2.537870 5.198580 36 H 4.784389 3.888621 5.443976 3.110524 5.176051 37 H 3.821417 4.585679 7.064960 3.851812 5.940625 38 H 5.208246 4.606877 6.390209 0.977354 2.436889 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866801 3.475228 6.139359 4.881653 2.131617 43 H 2.446111 6.819357 11.113543 6.186075 6.699456 44 H 8.005949 6.396880 7.120184 4.610761 3.131548 45 H 4.433123 8.677436 12.667087 7.032771 7.909926 46 H 4.909746 7.483981 10.182900 4.049958 6.147724 47 H 6.775522 10.845033 14.532565 8.508629 9.613466 48 H 7.118558 9.938806 12.446157 6.288804 8.243850 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961692 2.254286 0.000000 9 N 7.613555 10.717777 12.704510 0.000000 10 C 3.235825 2.974533 4.501509 10.399033 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453646 1.547259 13 C 4.676165 3.424827 4.416698 11.841535 1.535095 14 C 3.026055 5.383571 7.029998 10.099494 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525231 4.317762 4.702993 12.939799 2.577683 17 C 5.504729 3.703607 4.731825 12.237001 2.548759 18 C 1.377612 5.989429 7.754268 6.865815 4.444630 19 C 6.855703 5.240298 5.255676 14.236514 3.867899 20 C 6.839809 4.733161 5.278845 13.590113 3.844845 21 C 6.058157 2.198941 1.324473 12.296527 3.606686 22 C 2.315172 6.471038 7.940649 7.774610 4.816444 23 C 7.399810 5.388301 5.502414 14.509311 4.332995 24 C 2.454827 6.710404 8.605271 5.395751 5.557504 25 C 6.398175 1.323693 1.353545 11.752744 4.127465 26 C 3.746104 7.844105 9.620890 4.833157 6.830047 27 C 2.830774 6.578329 8.656250 4.833733 5.641970 28 C 4.880665 8.714309 10.557632 3.511189 7.934394 29 C 4.216428 7.589520 9.682827 3.511438 6.933404 30 C 5.073957 8.604866 10.590811 2.591975 7.984597 31 C 6.468516 9.740815 11.732073 1.163403 9.303498 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968744 2.734495 4.159890 9.481144 2.160950 34 H 4.073044 3.303543 3.919835 11.137683 2.194402 35 H 2.799423 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986907 11.066651 2.768336 37 H 3.257080 6.387255 7.988586 10.134642 3.502392 38 H 3.793043 1.917694 4.052203 9.744844 1.934180 39 H 5.279634 3.545859 4.959918 11.538309 2.710563 40 H 7.586501 6.078247 5.814405 15.074210 4.730544 41 H 7.581765 5.306428 5.862088 14.000439 4.714285 42 H 6.411711 3.228129 2.153186 12.902576 4.016870 43 H 3.359291 7.332817 8.684254 7.746475 5.836371 44 H 7.099478 2.103222 2.150451 11.912662 4.961054 45 H 4.111195 8.214960 9.827239 5.633539 7.107918 46 H 2.449448 5.890330 8.050124 5.652385 4.881786 47 H 5.847229 9.636944 11.397937 3.494361 8.904533 48 H 4.844671 7.767369 9.924326 3.495017 7.272364 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583413 7.054605 5.333731 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688998 8.337944 6.626006 4.732208 27 C 5.223898 5.877207 7.086947 5.359086 4.123815 28 C 7.366372 7.826532 9.445903 7.698089 5.979929 29 C 6.586788 7.142430 8.357151 6.633817 5.509512 30 C 7.548998 8.030362 9.460036 7.706638 6.310261 31 C 8.923411 9.354776 10.760565 9.011836 7.720641 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733029 3.787252 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608219 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626194 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835309 8.594921 6.947811 4.863973 46 H 4.570996 5.313919 6.256715 4.578269 3.716737 47 H 8.305869 8.710988 10.422556 8.681289 6.876334 48 H 7.049163 7.596762 8.616393 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827802 4.543888 4.997722 22 C 6.662684 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809832 1.470284 9.276092 9.178012 25 C 4.912316 4.342185 7.250776 5.585276 5.076637 26 C 9.127108 9.158257 2.511239 10.494065 10.524941 27 C 8.141659 7.607454 2.482774 9.440378 8.975648 28 C 10.326690 10.156568 3.780616 11.685563 11.535628 29 C 9.463139 8.776826 3.762801 10.745058 10.134844 30 C 10.483384 9.991464 4.273868 11.805615 11.364484 31 C 11.830079 11.210604 5.702421 13.137784 12.573776 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471892 5.749143 34 H 2.893271 4.122075 4.798586 4.169404 5.116594 35 H 4.550980 3.846255 4.098335 5.569156 4.994354 36 H 3.348034 3.009738 5.347770 4.130032 3.849011 37 H 4.528144 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715223 4.803168 7.102704 4.405634 5.371481 43 H 7.581471 8.341006 2.220580 8.923395 9.593665 44 H 5.798616 4.892380 7.953323 6.368244 5.533441 45 H 9.240199 9.540829 2.745885 10.611498 10.883335 46 H 7.392143 6.661574 2.670899 8.643592 8.015170 47 H 11.250887 11.180217 4.655768 12.619484 12.558920 48 H 9.811394 8.868670 4.630109 11.037427 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823637 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632885 7.947046 0.000000 26 C 8.830087 3.025596 11.106152 1.403782 9.024605 27 C 8.033592 3.778126 9.784115 1.403217 7.808610 28 C 9.876287 4.409581 12.213755 2.425957 9.857695 29 C 9.168207 4.960033 11.019564 2.426841 8.752825 30 C 10.034873 5.219180 12.180253 2.803777 9.738292 31 C 11.263794 6.624105 13.452011 4.232348 10.818180 32 H 4.950264 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824868 6.132031 4.664024 3.871289 34 H 2.646796 4.614961 5.108078 6.065518 4.137734 35 H 6.410640 4.871331 5.727620 4.901474 6.527762 36 H 6.153624 5.781524 4.316181 6.398548 6.582318 37 H 7.009713 4.634092 5.932929 5.355594 7.593208 38 H 3.677139 5.671142 5.124485 5.635219 3.138936 39 H 4.687764 7.285966 3.372922 7.434889 4.276760 40 H 5.058225 8.515229 2.162735 9.990028 6.336399 41 H 5.779347 9.439991 2.145526 9.850676 5.539499 42 H 1.081145 6.945170 5.175805 8.213272 3.150622 43 H 7.614984 1.080595 9.826208 2.948836 8.471450 44 H 3.136753 8.480557 6.223364 8.508597 1.081491 45 H 8.948283 2.727844 11.342771 2.165836 9.368836 46 H 7.467831 4.044525 8.888556 2.147345 7.142449 47 H 10.706135 5.068220 13.198765 3.408811 10.746315 48 H 9.523172 5.902198 11.179715 3.409988 8.888056 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394519 33 H 5.708903 5.020619 6.821953 6.255269 7.063190 34 H 7.066279 6.558294 8.293729 7.864145 8.652212 35 H 6.255150 4.669620 7.192832 5.859453 7.028246 36 H 7.706673 6.350813 8.763923 7.593285 8.719439 37 H 6.541375 5.516108 7.632991 6.770981 7.737933 38 H 6.935032 5.329317 7.797759 6.404631 7.571091 39 H 8.812799 7.054092 9.703373 8.131133 9.404824 40 H 11.149473 10.262008 12.389704 11.594133 12.599195 41 H 11.223875 9.516799 12.161592 10.598433 11.881927 42 H 9.152449 8.580887 10.278437 9.771210 10.565878 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583577 8.222402 10.304550 9.046147 10.061701 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382994 3.251865 0.000000 34 H 10.015407 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045557 2.473855 4.854832 4.877627 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492715 39 H 10.555321 4.319347 4.530198 4.581149 3.546232 40 H 13.958044 4.494156 6.149628 4.650795 6.438171 41 H 13.028373 5.806308 6.602088 6.116052 5.556429 42 H 11.840618 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143112 4.667215 5.397809 5.926899 44 H 11.045046 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844876 5.867833 7.052015 6.736324 46 H 4.596554 5.573831 4.583469 6.086231 3.783252 47 H 2.676188 8.956407 7.685642 9.113513 8.221655 48 H 2.676179 8.048934 6.776305 8.410592 6.060060 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931212 6.132749 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357774 4.701718 43 H 6.815416 5.592397 6.667600 8.347271 9.354876 44 H 7.266357 8.338940 3.662966 4.661074 7.154620 45 H 8.031790 6.782187 7.433323 9.307393 11.178184 46 H 5.501012 4.869542 4.466260 6.052953 9.516967 47 H 9.758064 8.562476 8.810645 10.753757 13.285688 48 H 7.826455 7.161944 6.521078 8.117818 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610395 0.000000 44 H 5.807100 4.167826 9.291367 0.000000 45 H 11.654807 9.148491 2.249661 10.009539 0.000000 46 H 8.508387 8.075628 4.798841 7.533034 4.298456 47 H 13.207271 11.061226 4.700574 11.198710 2.451503 48 H 10.550659 10.212801 6.348172 9.066612 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008537909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 884. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 884. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000003195 -0.000002141 2 9 0.000000330 -0.000002318 -0.000000711 3 9 -0.000000167 0.000001421 -0.000000216 4 8 -0.000000194 0.000001486 0.000000576 5 7 -0.000000061 -0.000000976 0.000002982 6 7 0.000000117 -0.000000266 -0.000001363 7 7 -0.000000123 0.000000319 0.000003767 8 7 -0.000000057 -0.000001109 0.000005331 9 7 -0.000000240 0.000002452 -0.000000042 10 6 -0.000000027 0.000000044 0.000000129 11 6 0.000000043 -0.000000349 -0.000001705 12 6 0.000000093 -0.000001349 0.000001307 13 6 -0.000000074 0.000000413 -0.000000022 14 6 -0.000000023 0.000001076 -0.000002864 15 6 0.000000142 -0.000001027 -0.000001625 16 6 0.000000105 -0.000000759 -0.000000505 17 6 -0.000000220 0.000001980 0.000000385 18 6 0.000000173 -0.000001210 -0.000001408 19 6 0.000000077 -0.000000476 -0.000000495 20 6 -0.000000297 0.000002344 0.000000264 21 6 0.000000135 -0.000001917 0.000003811 22 6 0.000000417 -0.000002797 -0.000001840 23 6 -0.000000127 0.000001098 -0.000000120 24 6 0.000000105 -0.000000453 -0.000001168 25 6 -0.000000268 0.000000238 0.000005097 26 6 0.000000289 -0.000001334 -0.000001286 27 6 -0.000000089 0.000001247 -0.000000825 28 6 0.000000116 -0.000000583 -0.000001130 29 6 -0.000000086 0.000001971 -0.000000343 30 6 0.000000009 0.000001097 -0.000000628 31 6 -0.000000518 0.000001717 -0.000000130 32 1 0.000000256 -0.000001360 -0.000002122 33 1 0.000000123 -0.000001498 0.000001429 34 1 0.000000273 -0.000002493 0.000000870 35 1 -0.000000154 0.000002074 -0.000002440 36 1 -0.000000071 0.000001576 -0.000002906 37 1 0.000000069 0.000000721 -0.000004104 38 1 -0.000000251 0.000001558 0.000001786 39 1 -0.000000379 0.000002936 0.000000646 40 1 0.000000210 -0.000001448 -0.000000821 41 1 -0.000000456 0.000003570 0.000000519 42 1 0.000000241 -0.000003003 0.000003426 43 1 0.000000534 -0.000003808 -0.000002025 44 1 -0.000000379 0.000001192 0.000006072 45 1 0.000000376 -0.000002647 -0.000001581 46 1 -0.000000211 0.000001919 -0.000000645 47 1 0.000000167 -0.000001333 -0.000001078 48 1 -0.000000408 0.000003256 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000031 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= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.16280739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67686 0.32314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 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0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 -0.00000 -0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 0.00000 -0.00000 0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 0.00000 -0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 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0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11819 -0.00000 -0.00000 -0.00000 -0.00000 -3.11819 D90 0.02375 -0.00000 -0.00000 -0.00000 -0.00000 0.02375 D91 0.02249 -0.00000 -0.00000 -0.00000 -0.00000 0.02249 D92 -3.11875 -0.00000 -0.00000 0.00000 -0.00000 -3.11876 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 -0.00000 0.00000 0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D104 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.784531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714528 2.562690 2 9 0 -3.569184 -1.142761 1.731909 3 9 0 -7.010349 -1.112171 -1.438191 4 8 0 -0.873561 0.290268 -1.258488 5 7 0 -2.130707 2.040708 0.730747 6 7 0 1.550275 -1.017725 0.229855 7 7 0 -1.823374 2.743138 -0.382147 8 7 0 -3.484772 3.761557 0.751160 9 7 0 8.660960 0.929683 -1.670666 10 6 0 -1.561303 -0.209817 -0.138806 11 6 0 -0.886715 -1.562268 0.256166 12 6 0 -1.438139 0.801588 1.025625 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805312 -2.513699 -0.940746 15 6 0 0.478422 -1.383342 0.866200 16 6 0 -3.968979 -0.907488 0.461858 17 6 0 -3.519368 -0.242481 -1.770089 18 6 0 2.652166 -0.968563 1.055223 19 6 0 -5.304171 -1.134877 0.170781 20 6 0 -4.851009 -0.456603 -2.113587 21 6 0 -3.122134 2.659645 1.390308 22 6 0 2.404216 -1.316052 2.361007 23 6 0 -5.722421 -0.899776 -1.130721 24 6 0 3.948875 -0.565544 0.491435 25 6 0 -2.665695 3.762723 -0.326428 26 6 0 5.113802 -0.522458 1.273542 27 6 0 4.033868 -0.212324 -0.863936 28 6 0 6.325756 -0.139189 0.723657 29 6 0 5.240875 0.172574 -1.425718 30 6 0 6.396817 0.211582 -0.633206 31 6 0 7.644690 0.607352 -1.205042 32 1 0 -1.527032 -2.012010 1.020944 33 1 0 -0.380147 1.026610 1.182492 34 1 0 -1.859316 0.401276 1.947615 35 1 0 -0.152186 -2.100515 -1.710759 36 1 0 -1.796842 -2.677960 -1.370256 37 1 0 -0.403924 -3.479714 -0.623572 38 1 0 -1.072264 1.245530 -1.315181 39 1 0 -2.815629 0.095720 -2.522177 40 1 0 -5.989073 -1.482679 0.934841 41 1 0 -5.210886 -0.286112 -3.121959 42 1 0 -3.535521 2.282941 2.315554 43 1 0 3.087327 -1.361068 3.197080 44 1 0 -2.680003 4.529053 -1.089420 45 1 0 5.080886 -0.791459 2.324018 46 1 0 3.135433 -0.244036 -1.469696 47 1 0 7.219365 -0.110082 1.337864 48 1 0 5.294590 0.443768 -2.474767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753070 4.678898 0.000000 4 O 4.611014 4.273456 6.297563 0.000000 5 N 5.075918 3.634008 6.201277 2.932834 0.000000 6 N 2.562360 5.336727 8.722132 3.130654 4.811917 7 N 5.930669 4.755764 6.548537 2.772488 1.351441 8 N 7.156478 5.002133 6.401264 4.786122 2.189802 9 N 9.352683 12.862696 15.805478 9.564823 11.111311 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672593 2.969963 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081855 6.380769 2.822738 5.029233 15 C 1.749953 4.146136 7.839990 3.023761 4.306974 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260467 9.980077 4.400985 5.660113 19 C 6.536697 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661206 21 C 5.959272 3.843804 6.111073 4.205490 1.342025 22 C 1.711993 6.008934 10.154285 5.140509 5.872913 23 C 7.497786 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641542 11.141223 5.201013 6.618999 25 C 7.072802 5.396000 6.623944 4.017266 2.090255 26 C 4.702403 8.717174 12.437697 6.551353 7.703724 27 C 4.977178 8.087677 11.095685 4.948851 6.754344 28 C 6.077503 9.996678 13.545183 7.479539 8.732913 29 C 6.294682 9.450812 12.318410 6.117855 7.904461 30 C 6.767069 10.331950 13.496386 7.297641 8.827499 31 C 8.191640 11.723461 14.757415 8.524318 10.067780 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.270996 3.895893 7.443248 2.596929 2.072904 34 H 3.416331 2.313919 6.347231 3.356059 2.059650 35 H 4.384975 4.944201 6.934372 2.537868 5.198579 36 H 4.784385 3.888632 5.443984 3.110518 5.176052 37 H 3.821408 4.585685 7.064964 3.851810 5.940625 38 H 5.208258 4.606875 6.390207 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851443 40 H 6.938229 2.570356 2.609896 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755746 5.453892 42 H 5.866805 3.475228 6.139366 4.881655 2.131617 43 H 2.446111 6.819348 11.113539 6.186084 6.699460 44 H 8.005963 6.396875 7.120179 4.610761 3.131548 45 H 4.433124 8.677426 12.667085 7.032775 7.909916 46 H 4.909746 7.483974 10.182904 4.049953 6.147702 47 H 6.775522 10.845021 14.532565 8.508630 9.613446 48 H 7.118558 9.938796 12.446162 6.288798 8.243820 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961681 2.254286 0.000000 9 N 7.613555 10.717750 12.704470 0.000000 10 C 3.235822 2.974532 4.501510 10.399024 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588004 2.428959 3.609079 10.453621 1.547259 13 C 4.676164 3.424825 4.416700 11.841530 1.535095 14 C 3.026059 5.383569 7.029999 10.099503 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317758 4.702992 12.939792 2.577683 17 C 5.504730 3.703606 4.731830 12.237003 2.548759 18 C 1.377612 5.989426 7.754258 6.865815 4.444628 19 C 6.855701 5.240293 5.255675 14.236510 3.867899 20 C 6.839811 4.733159 5.278850 13.590116 3.844845 21 C 6.058144 2.198941 1.324473 12.296488 3.606688 22 C 2.315172 6.471045 7.940649 7.774610 4.816446 23 C 7.399810 5.388298 5.502416 14.509311 4.332995 24 C 2.454827 6.710394 8.605253 5.395751 5.557500 25 C 6.398167 1.323693 1.353545 11.752710 4.127464 26 C 3.746104 7.844096 9.620871 4.833157 6.830044 27 C 2.830774 6.578310 8.656225 4.833733 5.641964 28 C 4.880665 8.714295 10.557606 3.511188 7.934389 29 C 4.216428 7.589497 9.682795 3.511437 6.933397 30 C 5.073957 8.604845 10.590779 2.591975 7.984590 31 C 6.468516 9.740790 11.732036 1.163403 9.303490 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968729 2.734496 4.159890 9.481114 2.160950 34 H 4.073030 3.303543 3.919835 11.137656 2.194402 35 H 2.799427 5.293303 7.178515 9.319616 2.833970 36 H 4.064472 5.510478 6.986910 11.066660 2.768335 37 H 3.257087 6.387254 7.988587 10.134659 3.502392 38 H 3.793043 1.917694 4.052204 9.744833 1.934180 39 H 5.279637 3.545860 4.959925 11.538313 2.710563 40 H 7.586499 6.078242 5.814402 15.074204 4.730544 41 H 7.581769 5.306427 5.862095 14.000447 4.714285 42 H 6.411697 3.228129 2.153186 12.902535 4.016872 43 H 3.359291 7.332827 8.684256 7.746475 5.836374 44 H 7.099471 2.103222 2.150451 11.912630 4.961053 45 H 4.111196 8.214957 9.827225 5.633538 7.107917 46 H 2.449448 5.890309 8.050099 5.652385 4.881778 47 H 5.847229 9.636931 11.397911 3.494361 8.904528 48 H 4.844671 7.767340 9.924290 3.495017 7.272355 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815233 4.491026 17 C 3.574689 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457007 5.914968 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834912 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175825 21 C 4.909982 2.534010 3.634318 6.129026 5.439158 22 C 3.914231 4.585993 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942848 5.583398 7.054603 5.333737 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688984 8.337941 6.626011 4.732209 27 C 5.223899 5.877187 7.086944 5.359094 4.123815 28 C 7.366373 7.826514 9.445900 7.698095 5.979929 29 C 6.586788 7.142407 8.357147 6.633826 5.509512 30 C 7.548998 8.030341 9.460032 7.706646 6.310261 31 C 8.923411 9.354752 10.760561 9.011845 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828874 4.236818 3.133583 35 H 2.167495 4.190904 3.542929 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766806 3.870741 2.131098 3.653952 4.951717 40 H 5.147911 5.092850 3.427756 5.608227 6.468623 41 H 5.633716 5.711319 3.427793 5.397121 7.034028 42 H 5.103223 2.873557 3.943602 6.408220 5.626189 43 H 4.947976 5.465541 7.199425 5.796792 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982587 45 H 6.362580 6.835299 8.594919 6.947814 4.863973 46 H 4.570997 5.313899 6.256713 4.578278 3.716737 47 H 8.305869 8.710971 10.422553 8.681295 6.876334 48 H 7.049164 7.596738 8.616389 6.950441 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826230 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160950 2.425645 0.000000 21 C 3.782010 4.309088 6.827790 4.543889 4.997728 22 C 6.662680 7.301188 1.373790 8.015556 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809834 1.470284 9.276088 9.178015 25 C 4.912313 4.342186 7.250771 5.585272 5.076637 26 C 9.127103 9.158259 2.511239 10.494060 10.524944 27 C 8.141655 7.607456 2.482774 9.440377 8.975652 28 C 10.326684 10.156569 3.780616 11.685558 11.535631 29 C 9.463134 8.776829 3.762802 10.745056 10.134848 30 C 10.483378 9.991466 4.273868 11.805612 11.364488 31 C 11.830072 11.210606 5.702420 13.137779 12.573780 32 H 2.737819 3.858821 4.307627 3.969750 4.826324 33 H 4.140020 4.492553 3.632057 5.471891 5.749144 34 H 2.893270 4.122077 4.798573 4.169403 5.116595 35 H 4.550988 3.846261 4.098337 5.569165 4.994362 36 H 3.348043 3.009737 5.347772 4.130043 3.849013 37 H 4.528148 4.636827 4.296966 5.490144 5.579956 38 H 4.022973 2.899903 4.938867 5.077742 4.220618 39 H 3.352777 1.084096 6.620218 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929848 3.401653 1.084155 42 H 3.715227 4.803176 7.102689 4.405639 5.371490 43 H 7.581466 8.341008 2.220580 8.923389 9.593665 44 H 5.798612 4.892380 7.953321 6.368239 5.533439 45 H 9.240193 9.540831 2.745885 10.611493 10.883336 46 H 7.392140 6.661577 2.670899 8.643591 8.015175 47 H 11.250880 11.180218 4.655768 12.619479 12.558922 48 H 9.811390 8.868672 4.630109 11.037426 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078047 8.854811 0.000000 24 C 7.823617 2.538608 9.812088 0.000000 25 C 2.091004 7.662914 5.632882 7.947033 0.000000 26 C 8.830066 3.025596 11.106151 1.403782 9.024592 27 C 8.033566 3.778126 9.784117 1.403217 7.808589 28 C 9.876261 4.409581 12.213754 2.425957 9.857677 29 C 9.168176 4.960033 11.019566 2.426841 8.752798 30 C 10.034842 5.219180 12.180253 2.803777 9.738267 31 C 11.263758 6.624104 13.452012 4.232348 10.818150 32 H 4.950267 4.211275 4.844380 5.688427 6.038171 33 H 3.198200 3.824871 6.132031 4.664005 3.871290 34 H 2.646796 4.614955 5.108078 6.065500 4.137734 35 H 6.410642 4.871329 5.727629 4.901479 6.527761 36 H 6.153628 5.781523 4.316189 6.398552 6.582316 37 H 7.009715 4.634090 5.932933 5.355603 7.593207 38 H 3.677140 5.671152 5.124483 5.635218 3.138936 39 H 4.687771 7.285971 3.372922 7.434894 4.276764 40 H 5.058225 8.515223 2.162735 9.990023 6.336393 41 H 5.779353 9.439993 2.145526 9.850681 5.539500 42 H 1.081145 6.945163 5.175812 8.213249 3.150622 43 H 7.614983 1.080595 9.826205 2.948836 8.471458 44 H 3.136753 8.480565 6.223359 8.508587 1.081491 45 H 8.948266 2.727844 11.342769 2.165836 9.368829 46 H 7.467806 4.044525 8.888559 2.147345 7.142427 47 H 10.706108 5.068220 13.198764 3.408811 10.746297 48 H 9.523138 5.902198 11.179718 3.409988 8.888023 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708886 5.020593 6.821932 6.255240 7.063163 34 H 7.066261 6.558273 8.293708 7.864121 8.652188 35 H 6.255154 4.669628 7.192838 5.859462 7.028254 36 H 7.706677 6.350819 8.763928 7.593293 8.719447 37 H 6.541384 5.516122 7.633002 6.770997 7.737948 38 H 6.935033 5.329310 7.797756 6.404621 7.571083 39 H 8.812804 7.054096 9.703378 8.131137 9.404829 40 H 11.149466 10.262005 12.389697 11.594130 12.599189 41 H 11.223880 9.516806 12.161597 10.598440 11.881934 42 H 9.152423 8.580860 10.278406 9.771177 10.565844 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583567 8.222382 10.304534 9.046122 10.061677 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382965 3.251869 0.000000 34 H 10.015381 2.606354 1.778875 0.000000 35 H 8.269194 3.059450 4.266354 4.749416 0.000000 36 H 9.998155 2.496823 4.716713 4.527015 1.776029 37 H 9.045573 2.473855 4.854831 4.877628 1.774130 38 H 8.740977 4.034335 2.601023 3.460933 3.492712 39 H 10.555325 4.319343 4.530199 4.581151 3.546234 40 H 13.958038 4.494154 6.149627 4.650794 6.438181 41 H 13.028380 5.806303 6.602088 6.116053 5.556436 42 H 11.840579 4.914942 3.580305 2.546705 6.846374 43 H 6.634977 5.143112 4.667220 5.397805 5.926897 44 H 11.045017 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867823 7.052000 6.736327 46 H 4.596554 5.573831 4.583442 6.086211 3.783261 47 H 2.676188 8.956407 7.685623 9.113492 8.221660 48 H 2.676179 8.048935 6.776274 8.410567 6.060070 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171459 4.712192 2.412100 0.000000 40 H 4.931224 6.132756 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420183 7.187041 4.508447 5.357782 4.701721 43 H 6.815415 5.592394 6.667612 8.347277 9.354868 44 H 7.266353 8.338939 3.662966 4.661076 7.154614 45 H 8.031793 6.782193 7.433327 9.307398 11.178176 46 H 5.501019 4.869557 4.466250 6.052957 9.516966 47 H 9.758069 8.562487 8.810644 10.753761 13.285680 48 H 7.826464 7.161961 6.521064 8.117822 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485519 7.610388 0.000000 44 H 5.807099 4.167826 9.291378 0.000000 45 H 11.654811 9.148469 2.249661 10.009536 0.000000 46 H 8.508394 8.075602 4.798841 7.533013 4.298456 47 H 13.207276 11.061194 4.700574 11.198695 2.451503 48 H 10.550668 10.212766 6.348172 9.066580 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011868017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2256 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2968. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2410 904. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000446 -0.000003081 -0.000002118 2 9 0.000000295 -0.000002325 -0.000000798 3 9 -0.000000146 0.000001418 -0.000000216 4 8 -0.000000195 0.000001475 0.000000614 5 7 0.000000111 -0.000001118 0.000002893 6 7 -0.000000078 -0.000000227 -0.000001360 7 7 -0.000000239 0.000000438 0.000003716 8 7 -0.000000052 -0.000001107 0.000005144 9 7 -0.000000320 0.000002418 -0.000000009 10 6 0.000000016 0.000000097 0.000000065 11 6 0.000000214 -0.000000420 -0.000001604 12 6 0.000000148 -0.000001398 0.000001318 13 6 -0.000000006 0.000000430 0.000000053 14 6 -0.000000016 0.000001123 -0.000002839 15 6 0.000000203 -0.000001103 -0.000001720 16 6 0.000000111 -0.000000790 -0.000000323 17 6 -0.000000315 0.000001997 0.000000249 18 6 0.000000286 -0.000001191 -0.000001490 19 6 0.000000053 -0.000000490 -0.000000507 20 6 -0.000000279 0.000002353 0.000000276 21 6 -0.000000009 -0.000001780 0.000003873 22 6 0.000000381 -0.000002839 -0.000001828 23 6 -0.000000136 0.000001093 -0.000000166 24 6 0.000000095 -0.000000433 -0.000001171 25 6 -0.000000219 0.000000263 0.000005212 26 6 0.000000196 -0.000001360 -0.000001255 27 6 -0.000000139 0.000001214 -0.000000701 28 6 0.000000114 -0.000000639 -0.000000911 29 6 -0.000000293 0.000001976 -0.000000520 30 6 -0.000000167 0.000001021 -0.000000525 31 6 -0.000000016 0.000001873 -0.000000352 32 1 0.000000230 -0.000001336 -0.000002149 33 1 0.000000123 -0.000001493 0.000001434 34 1 0.000000261 -0.000002515 0.000000895 35 1 -0.000000161 0.000002061 -0.000002450 36 1 -0.000000091 0.000001573 -0.000002918 37 1 0.000000065 0.000000728 -0.000004102 38 1 -0.000000266 0.000001528 0.000001832 39 1 -0.000000374 0.000002954 0.000000649 40 1 0.000000206 -0.000001456 -0.000000821 41 1 -0.000000441 0.000003568 0.000000551 42 1 0.000000226 -0.000003077 0.000003476 43 1 0.000000547 -0.000003814 -0.000001995 44 1 -0.000000365 0.000001173 0.000006093 45 1 0.000000375 -0.000002639 -0.000001629 46 1 -0.000000216 0.000001929 -0.000000655 47 1 0.000000216 -0.000001333 -0.000001090 48 1 -0.000000380 0.000003261 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000027 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -3.64D-11 DEPred=-2.78D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.37948270D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930385D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 -0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 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D119 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000018 0.000004 NO Predicted change in Energy=-2.386710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714503 2.562698 2 9 0 -3.569190 -1.142775 1.731902 3 9 0 -7.010340 -1.112181 -1.438215 4 8 0 -0.873558 0.290282 -1.258475 5 7 0 -2.130722 2.040709 0.730760 6 7 0 1.550278 -1.017721 0.229857 7 7 0 -1.823382 2.743146 -0.382127 8 7 0 -3.484796 3.761551 0.751171 9 7 0 8.660969 0.929646 -1.670685 10 6 0 -1.561304 -0.209811 -0.138798 11 6 0 -0.886713 -1.562261 0.256171 12 6 0 -1.438150 0.801590 1.025638 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513689 -0.940742 15 6 0 0.478425 -1.383332 0.866204 16 6 0 -3.968980 -0.907496 0.461850 17 6 0 -3.519361 -0.242473 -1.770091 18 6 0 2.652169 -0.968553 1.055224 19 6 0 -5.304169 -1.134889 0.170766 20 6 0 -4.850999 -0.456598 -2.113596 21 6 0 -3.122157 2.659637 1.390316 22 6 0 2.404218 -1.316030 2.361011 23 6 0 -5.722415 -0.899782 -1.130737 24 6 0 3.948879 -0.565542 0.491432 25 6 0 -2.665708 3.762727 -0.326410 26 6 0 5.113805 -0.522446 1.273540 27 6 0 4.033874 -0.212342 -0.863944 28 6 0 6.325760 -0.139186 0.723650 29 6 0 5.240883 0.172547 -1.425730 30 6 0 6.396823 0.211564 -0.633218 31 6 0 7.644698 0.607323 -1.205058 32 1 0 -1.527028 -2.012006 1.020949 33 1 0 -0.380160 1.026615 1.182511 34 1 0 -1.859331 0.401272 1.947623 35 1 0 -0.152184 -2.100502 -1.710755 36 1 0 -1.796838 -2.677954 -1.370251 37 1 0 -0.403915 -3.479703 -0.623570 38 1 0 -1.072263 1.245543 -1.315164 39 1 0 -2.815621 0.095736 -2.522174 40 1 0 -5.989074 -1.482699 0.934820 41 1 0 -5.210872 -0.286103 -3.121969 42 1 0 -3.535551 2.282926 2.315556 43 1 0 3.087329 -1.361041 3.197084 44 1 0 -2.680013 4.529061 -1.089398 45 1 0 5.080887 -0.791431 2.324019 46 1 0 3.135439 -0.244061 -1.469705 47 1 0 7.219369 -0.110072 1.337858 48 1 0 5.294599 0.443725 -2.474783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611003 4.273457 6.297563 0.000000 5 N 5.075907 3.634011 6.201277 2.932833 0.000000 6 N 2.562360 5.336733 8.722130 3.130652 4.811928 7 N 5.930655 4.755769 6.548541 2.772489 1.351441 8 N 7.156468 5.002136 6.401260 4.786120 2.189802 9 N 9.352683 12.862710 15.805475 9.564827 11.111345 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672583 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916179 4.081847 6.380763 2.822741 5.029233 15 C 1.749954 4.146140 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980078 4.400980 5.660122 19 C 6.536703 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661203 21 C 5.959264 3.843807 6.111068 4.205488 1.342025 22 C 1.711993 6.008943 10.154288 5.140499 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641552 11.141222 5.201010 6.619015 25 C 7.072788 5.396005 6.623946 4.017266 2.090255 26 C 4.702403 8.717184 12.437697 6.551347 7.703735 27 C 4.977179 8.087688 11.095682 4.948856 6.754373 28 C 6.077503 9.996689 13.545182 7.479536 8.732931 29 C 6.294682 9.450824 12.318406 6.117861 7.904494 30 C 6.767070 10.331962 13.496383 7.297643 8.827527 31 C 8.191640 11.723474 14.757412 8.524322 10.067811 32 H 2.767166 2.330545 6.076503 3.305045 4.107694 33 H 3.270980 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313922 6.347230 3.356059 2.059650 35 H 4.384980 4.944194 6.934361 2.537871 5.198580 36 H 4.784389 3.888619 5.443976 3.110525 5.176051 37 H 3.821418 4.585678 7.064960 3.851812 5.940625 38 H 5.208244 4.606877 6.390209 0.977354 2.436889 39 H 6.469719 4.494322 4.497744 2.325164 3.851439 40 H 6.938236 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453889 42 H 5.866801 3.475227 6.139357 4.881652 2.131617 43 H 2.446111 6.819358 11.113544 6.186073 6.699456 44 H 8.005948 6.396881 7.120184 4.610761 3.131548 45 H 4.433123 8.677435 12.667086 7.032765 7.909917 46 H 4.909747 7.483984 10.182901 4.049963 6.147737 47 H 6.775522 10.845033 14.532564 8.508625 9.613460 48 H 7.118558 9.938809 12.446157 6.288808 8.243861 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613556 10.717779 12.704514 0.000000 10 C 3.235825 2.974533 4.501509 10.399034 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453649 1.547259 13 C 4.676165 3.424827 4.416697 11.841535 1.535095 14 C 3.026054 5.383571 7.029997 10.099493 2.553918 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525231 4.317762 4.702992 12.939800 2.577683 17 C 5.504728 3.703607 4.731824 12.237001 2.548759 18 C 1.377612 5.989428 7.754268 6.865815 4.444630 19 C 6.855703 5.240298 5.255675 14.236514 3.867899 20 C 6.839808 4.733161 5.278843 13.590111 3.844845 21 C 6.058157 2.198941 1.324473 12.296531 3.606686 22 C 2.315172 6.471037 7.940649 7.774610 4.816443 23 C 7.399809 5.388302 5.502412 14.509310 4.332995 24 C 2.454827 6.710404 8.605272 5.395752 5.557503 25 C 6.398175 1.323693 1.353545 11.752746 4.127465 26 C 3.746105 7.844099 9.620885 4.833157 6.830045 27 C 2.830775 6.578336 8.656259 4.833733 5.641973 28 C 4.880665 8.714305 10.557628 3.511189 7.934392 29 C 4.216428 7.589527 9.682836 3.511438 6.933407 30 C 5.073958 8.604867 10.590814 2.591975 7.984597 31 C 6.468517 9.740816 11.732076 1.163403 9.303499 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734494 4.159891 9.481147 2.160950 34 H 4.073045 3.303544 3.919835 11.137686 2.194401 35 H 2.799422 5.293306 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986906 11.066651 2.768336 37 H 3.257079 6.387256 7.988586 10.134641 3.502392 38 H 3.793042 1.917694 4.052203 9.744844 1.934180 39 H 5.279633 3.545858 4.959917 11.538308 2.710563 40 H 7.586501 6.078248 5.814404 15.074211 4.730544 41 H 7.581764 5.306427 5.862086 14.000438 4.714285 42 H 6.411713 3.228129 2.153186 12.902580 4.016869 43 H 3.359291 7.332816 8.684254 7.746476 5.836371 44 H 7.099477 2.103222 2.150451 11.912664 4.961054 45 H 4.111196 8.214950 9.827228 5.633538 7.107915 46 H 2.449448 5.890343 8.050138 5.652385 4.881791 47 H 5.847229 9.636937 11.397930 3.494361 8.904531 48 H 4.844671 7.767380 9.924339 3.495017 7.272368 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583414 7.054605 5.333731 3.585148 25 C 5.644442 3.478974 4.239384 6.575097 6.147342 26 C 6.174340 6.688995 8.337942 6.626008 4.732209 27 C 5.223898 5.877213 7.086948 5.359083 4.123815 28 C 7.366373 7.826530 9.445902 7.698090 5.979929 29 C 6.586788 7.142435 8.357152 6.633814 5.509512 30 C 7.548998 8.030364 9.460036 7.706638 6.310262 31 C 8.923411 9.354778 10.760565 9.011835 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190907 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703084 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787253 3.751530 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465539 7.199426 5.796794 3.498554 44 H 6.490815 4.462022 5.036970 7.289510 6.982585 45 H 6.362580 6.835303 8.594918 6.947815 4.863973 46 H 4.570996 5.313929 6.256718 4.578264 3.716737 47 H 8.305869 8.710984 10.422554 8.681292 6.876334 48 H 7.049163 7.596771 8.616395 6.950427 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826227 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782009 4.309081 6.827803 4.543887 4.997721 22 C 6.662685 7.301186 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809831 1.470284 9.276092 9.178012 25 C 4.912316 4.342184 7.250776 5.585276 5.076636 26 C 9.127108 9.158255 2.511239 10.494065 10.524940 27 C 8.141661 7.607455 2.482774 9.440380 8.975648 28 C 10.326690 10.156566 3.780616 11.685562 11.535626 29 C 9.463140 8.776827 3.762802 10.745060 10.134844 30 C 10.483385 9.991463 4.273868 11.805616 11.364483 31 C 11.830080 11.210603 5.702421 13.137784 12.573775 32 H 2.737822 3.858826 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632068 5.471892 5.749143 34 H 2.893271 4.122075 4.798587 4.169404 5.116593 35 H 4.550979 3.846255 4.098335 5.569155 4.994353 36 H 3.348033 3.009739 5.347770 4.130031 3.849011 37 H 4.528143 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899903 4.938862 5.077743 4.220619 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715222 4.803166 7.102706 4.405632 5.371479 43 H 7.581472 8.341006 2.220580 8.923396 9.593665 44 H 5.798617 4.892380 7.953322 6.368245 5.533440 45 H 9.240198 9.540826 2.745885 10.611497 10.883332 46 H 7.392147 6.661577 2.670899 8.643594 8.015171 47 H 11.250886 11.180214 4.655769 12.619483 12.558917 48 H 9.811397 8.868672 4.630109 11.037429 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078042 8.854814 0.000000 24 C 7.823639 2.538608 9.812088 0.000000 25 C 2.091004 7.662908 5.632885 7.947046 0.000000 26 C 8.830083 3.025596 11.106151 1.403782 9.024599 27 C 8.033600 3.778126 9.784116 1.403217 7.808618 28 C 9.876285 4.409581 12.213754 2.425958 9.857690 29 C 9.168215 4.960033 11.019564 2.426841 8.752833 30 C 10.034876 5.219181 12.180252 2.803777 9.738294 31 C 11.263797 6.624105 13.452011 4.232348 10.818183 32 H 4.950264 4.211275 4.844385 5.688427 6.038171 33 H 3.198201 3.824868 6.132031 4.664025 3.871289 34 H 2.646796 4.614962 5.108078 6.065519 4.137735 35 H 6.410640 4.871331 5.727619 4.901474 6.527762 36 H 6.153623 5.781524 4.316181 6.398547 6.582318 37 H 7.009713 4.634093 5.932929 5.355594 7.593208 38 H 3.677138 5.671141 5.124485 5.635218 3.138936 39 H 4.687763 7.285965 3.372922 7.434888 4.276760 40 H 5.058224 8.515231 2.162735 9.990029 6.336399 41 H 5.779345 9.439991 2.145526 9.850675 5.539498 42 H 1.081145 6.945171 5.175803 8.213275 3.150622 43 H 7.614985 1.080595 9.826209 2.948837 8.471449 44 H 3.136753 8.480555 6.223364 8.508596 1.081491 45 H 8.948274 2.727844 11.342769 2.165836 9.368824 46 H 7.467844 4.044525 8.888557 2.147345 7.142464 47 H 10.706129 5.068220 13.198764 3.408811 10.746307 48 H 9.523184 5.902198 11.179716 3.409988 8.888069 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708899 5.020626 6.821951 6.255276 7.063192 34 H 7.066277 6.558300 8.293728 7.864150 8.652215 35 H 6.255152 4.669617 7.192834 5.859450 7.028246 36 H 7.706675 6.350810 8.763924 7.593283 8.719439 37 H 6.541379 5.516104 7.632994 6.770977 7.737932 38 H 6.935028 5.329321 7.797755 6.404635 7.571091 39 H 8.812797 7.054092 9.703371 8.131134 9.404823 40 H 11.149473 10.262010 12.389704 11.594135 12.599195 41 H 11.223873 9.516799 12.161590 10.598432 11.881926 42 H 9.152446 8.580896 10.278436 9.771218 10.565882 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583570 8.222409 10.304544 9.046155 10.061702 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382997 3.251865 0.000000 34 H 10.015409 2.606350 1.778875 0.000000 35 H 8.269185 3.059450 4.266360 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045557 2.473856 4.854833 4.877627 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492715 39 H 10.555320 4.319348 4.530198 4.581149 3.546232 40 H 13.958045 4.494156 6.149628 4.650795 6.438170 41 H 13.028371 5.806309 6.602087 6.116051 5.556428 42 H 11.840622 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667214 5.397810 5.926899 44 H 11.045047 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844877 5.867825 7.052010 6.736328 46 H 4.596554 5.573830 4.583482 6.086240 3.783246 47 H 2.676188 8.956407 7.685638 9.113511 8.221657 48 H 2.676179 8.048934 6.776315 8.410600 6.060055 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171467 4.712196 2.412100 0.000000 40 H 4.931210 6.132749 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420173 7.187037 4.508445 5.357772 4.701716 43 H 6.815416 5.592398 6.667598 8.347271 9.354878 44 H 7.266357 8.338940 3.662966 4.661073 7.154621 45 H 8.031794 6.782194 7.433315 9.307389 11.178183 46 H 5.501008 4.869534 4.466269 6.052955 9.516970 47 H 9.758066 8.562481 8.810640 10.753753 13.285688 48 H 7.826451 7.161937 6.521085 8.117820 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610396 0.000000 44 H 5.807099 4.167826 9.291365 0.000000 45 H 11.654804 9.148483 2.249660 10.009527 0.000000 46 H 8.508388 8.075640 4.798841 7.533048 4.298456 47 H 13.207268 11.061221 4.700574 11.198700 2.451503 48 H 10.550660 10.212813 6.348173 9.066625 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008313361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3551 3031. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000443 -0.000003222 -0.000002060 2 9 0.000000310 -0.000002303 -0.000000767 3 9 -0.000000182 0.000001412 -0.000000217 4 8 -0.000000203 0.000001491 0.000000575 5 7 -0.000000057 -0.000000911 0.000002937 6 7 0.000000315 -0.000000264 -0.000001340 7 7 -0.000000124 0.000000279 0.000003797 8 7 -0.000000049 -0.000001101 0.000005337 9 7 -0.000000324 0.000002427 -0.000000004 10 6 -0.000000033 0.000000054 0.000000106 11 6 0.000000002 -0.000000352 -0.000001762 12 6 0.000000055 -0.000001280 0.000001309 13 6 -0.000000104 0.000000410 -0.000000056 14 6 -0.000000038 0.000001048 -0.000002881 15 6 0.000000221 -0.000000996 -0.000001577 16 6 0.000000127 -0.000000790 -0.000000410 17 6 -0.000000212 0.000001978 0.000000391 18 6 0.000000078 -0.000001192 -0.000001465 19 6 0.000000096 -0.000000471 -0.000000496 20 6 -0.000000305 0.000002338 0.000000277 21 6 0.000000139 -0.000001963 0.000003831 22 6 0.000000463 -0.000002772 -0.000001934 23 6 -0.000000102 0.000001118 -0.000000145 24 6 0.000000098 -0.000000467 -0.000001124 25 6 -0.000000248 0.000000192 0.000005102 26 6 0.000000169 -0.000001356 -0.000001328 27 6 -0.000000130 0.000001224 -0.000000740 28 6 0.000000064 -0.000000655 -0.000000910 29 6 -0.000000277 0.000001962 -0.000000437 30 6 -0.000000133 0.000001058 -0.000000590 31 6 -0.000000112 0.000001842 -0.000000313 32 1 0.000000243 -0.000001372 -0.000002105 33 1 0.000000136 -0.000001498 0.000001431 34 1 0.000000263 -0.000002504 0.000000886 35 1 -0.000000148 0.000002089 -0.000002435 36 1 -0.000000072 0.000001579 -0.000002902 37 1 0.000000072 0.000000718 -0.000004099 38 1 -0.000000241 0.000001568 0.000001770 39 1 -0.000000375 0.000002932 0.000000654 40 1 0.000000205 -0.000001451 -0.000000817 41 1 -0.000000455 0.000003570 0.000000521 42 1 0.000000234 -0.000002998 0.000003432 43 1 0.000000516 -0.000003806 -0.000002038 44 1 -0.000000381 0.000001201 0.000006064 45 1 0.000000389 -0.000002654 -0.000001603 46 1 -0.000000180 0.000001938 -0.000000637 47 1 0.000000226 -0.000001333 -0.000001080 48 1 -0.000000378 0.000003284 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000031 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= 2.86D-11 DEPred=-2.39D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.41860766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06578 0.93422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 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D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.470800D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714504 2.562699 2 9 0 -3.569189 -1.142772 1.731903 3 9 0 -7.010341 -1.112181 -1.438212 4 8 0 -0.873558 0.290279 -1.258477 5 7 0 -2.130720 2.040709 0.730757 6 7 0 1.550277 -1.017721 0.229858 7 7 0 -1.823381 2.743144 -0.382132 8 7 0 -3.484792 3.761553 0.751165 9 7 0 8.660966 0.929653 -1.670683 10 6 0 -1.561303 -0.209812 -0.138799 11 6 0 -0.886713 -1.562262 0.256172 12 6 0 -1.438149 0.801591 1.025635 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805308 -2.513692 -0.940740 15 6 0 0.478424 -1.383333 0.866205 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519361 -0.242476 -1.770090 18 6 0 2.652169 -0.968554 1.055225 19 6 0 -5.304170 -1.134888 0.170768 20 6 0 -4.851000 -0.456601 -2.113595 21 6 0 -3.122154 2.659639 1.390312 22 6 0 2.404218 -1.316032 2.361011 23 6 0 -5.722415 -0.899783 -1.130735 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665706 3.762726 -0.326416 26 6 0 5.113807 -0.522458 1.273538 27 6 0 4.033870 -0.212329 -0.863940 28 6 0 6.325762 -0.139196 0.723649 29 6 0 5.240879 0.172561 -1.425725 30 6 0 6.396822 0.211568 -0.633216 31 6 0 7.644696 0.607329 -1.205056 32 1 0 -1.527028 -2.012005 1.020951 33 1 0 -0.380159 1.026615 1.182508 34 1 0 -1.859330 0.401275 1.947622 35 1 0 -0.152184 -2.100506 -1.710753 36 1 0 -1.796839 -2.677957 -1.370249 37 1 0 -0.403917 -3.479706 -0.623567 38 1 0 -1.072262 1.245540 -1.315167 39 1 0 -2.815621 0.095732 -2.522174 40 1 0 -5.989074 -1.482696 0.934823 41 1 0 -5.210873 -0.286107 -3.121968 42 1 0 -3.535547 2.282930 2.315553 43 1 0 3.087329 -1.361043 3.197085 44 1 0 -2.680011 4.529059 -1.089405 45 1 0 5.080892 -0.791454 2.324014 46 1 0 3.135434 -0.244040 -1.469698 47 1 0 7.219372 -0.110091 1.337854 48 1 0 5.294592 0.443750 -2.474777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611005 4.273457 6.297563 0.000000 5 N 5.075909 3.634011 6.201277 2.932833 0.000000 6 N 2.562360 5.336733 8.722130 3.130652 4.811926 7 N 5.930657 4.755769 6.548541 2.772488 1.351441 8 N 7.156470 5.002136 6.401261 4.786120 2.189802 9 N 9.352683 12.862708 15.805474 9.564825 11.111339 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672585 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916178 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023756 4.306976 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260475 9.980078 4.400980 5.660121 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959267 3.843807 6.111069 4.205488 1.342025 22 C 1.711993 6.008943 10.154288 5.140500 5.872913 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641551 11.141222 5.201010 6.619013 25 C 7.072790 5.396005 6.623946 4.017265 2.090255 26 C 4.702403 8.717185 12.437698 6.551350 7.703739 27 C 4.977178 8.087684 11.095680 4.948851 6.754362 28 C 6.077503 9.996689 13.545182 7.479537 8.732933 29 C 6.294682 9.450821 12.318405 6.117856 7.904483 30 C 6.767070 10.331960 13.496382 7.297641 8.827522 31 C 8.191640 11.723472 14.757411 8.524320 10.067805 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270982 3.895894 7.443248 2.596929 2.072904 34 H 3.416328 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944195 6.934362 2.537870 5.198580 36 H 4.784388 3.888621 5.443976 3.110524 5.176051 37 H 3.821416 4.585679 7.064960 3.851812 5.940625 38 H 5.208246 4.606877 6.390209 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851439 40 H 6.938236 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453889 42 H 5.866803 3.475228 6.139358 4.881652 2.131617 43 H 2.446111 6.819358 11.113543 6.186074 6.699457 44 H 8.005950 6.396881 7.120183 4.610761 3.131548 45 H 4.433123 8.677437 12.667088 7.032770 7.909927 46 H 4.909746 7.483979 10.182898 4.049954 6.147719 47 H 6.775522 10.845034 14.532565 8.508628 9.613465 48 H 7.118558 9.938804 12.446155 6.288801 8.243845 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613555 10.717772 12.704505 0.000000 10 C 3.235824 2.974533 4.501509 10.399031 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588015 2.428959 3.609080 10.453644 1.547259 13 C 4.676165 3.424827 4.416697 11.841533 1.535095 14 C 3.026055 5.383571 7.029998 10.099495 2.553918 15 C 1.299030 4.887173 6.495395 8.873540 2.558842 16 C 5.525231 4.317762 4.702993 12.939798 2.577683 17 C 5.504728 3.703607 4.731825 12.236999 2.548759 18 C 1.377612 5.989428 7.754267 6.865815 4.444629 19 C 6.855703 5.240298 5.255675 14.236513 3.867899 20 C 6.839808 4.733161 5.278844 13.590111 3.844845 21 C 6.058156 2.198941 1.324473 12.296523 3.606686 22 C 2.315172 6.471039 7.940649 7.774610 4.816444 23 C 7.399809 5.388301 5.502413 14.509309 4.332995 24 C 2.454827 6.710402 8.605270 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752738 4.127465 26 C 3.746105 7.844104 9.620890 4.833157 6.830047 27 C 2.830774 6.578324 8.656246 4.833733 5.641968 28 C 4.880665 8.714307 10.557631 3.511189 7.934393 29 C 4.216428 7.589515 9.682822 3.511438 6.933402 30 C 5.073957 8.604862 10.590807 2.591975 7.984595 31 C 6.468517 9.740810 11.732069 1.163403 9.303496 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968743 2.734495 4.159891 9.481142 2.160950 34 H 4.073043 3.303544 3.919835 11.137682 2.194401 35 H 2.799423 5.293305 7.178513 9.319608 2.833969 36 H 4.064469 5.510482 6.986907 11.066652 2.768336 37 H 3.257081 6.387255 7.988586 10.134644 3.502392 38 H 3.793042 1.917694 4.052203 9.744841 1.934180 39 H 5.279633 3.545858 4.959917 11.538307 2.710563 40 H 7.586501 6.078248 5.814404 15.074209 4.730544 41 H 7.581764 5.306427 5.862087 14.000437 4.714285 42 H 6.411711 3.228129 2.153186 12.902573 4.016870 43 H 3.359291 7.332818 8.684255 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912656 4.961054 45 H 4.111195 8.214961 9.827241 5.633539 7.107919 46 H 2.449448 5.890323 8.050118 5.652385 4.881783 47 H 5.847229 9.636943 11.397936 3.494361 8.904533 48 H 4.844671 7.767362 9.924319 3.495017 7.272361 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585994 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583412 7.054604 5.333732 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688998 8.337943 6.626007 4.732209 27 C 5.223898 5.877204 7.086945 5.359087 4.123815 28 C 7.366372 7.826531 9.445902 7.698089 5.979929 29 C 6.586788 7.142427 8.357149 6.633818 5.509512 30 C 7.548998 8.030360 9.460034 7.706639 6.310262 31 C 8.923410 9.354774 10.760564 9.011837 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092851 3.427756 5.608219 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835311 8.594922 6.947811 4.863973 46 H 4.570996 5.313915 6.256713 4.578271 3.716737 47 H 8.305869 8.710988 10.422556 8.681289 6.876334 48 H 7.049163 7.596759 8.616390 6.950433 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782009 4.309081 6.827802 4.543887 4.997722 22 C 6.662685 7.301186 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809831 1.470284 9.276091 9.178012 25 C 4.912316 4.342184 7.250775 5.585276 5.076637 26 C 9.127109 9.158256 2.511239 10.494065 10.524941 27 C 8.141658 7.607452 2.482774 9.440377 8.975646 28 C 10.326690 10.156567 3.780616 11.685563 11.535627 29 C 9.463137 8.776824 3.762801 10.745057 10.134842 30 C 10.483383 9.991463 4.273868 11.805614 11.364483 31 C 11.830078 11.210602 5.702421 13.137782 12.573774 32 H 2.737821 3.858826 4.307628 3.969753 4.826329 33 H 4.140020 4.492552 3.632067 5.471891 5.749143 34 H 2.893271 4.122075 4.798586 4.169404 5.116593 35 H 4.550980 3.846255 4.098335 5.569155 4.994354 36 H 3.348034 3.009738 5.347770 4.130032 3.849011 37 H 4.528144 4.636828 4.296962 5.490138 5.579955 38 H 4.022975 2.899903 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715223 4.803167 7.102705 4.405633 5.371480 43 H 7.581472 8.341006 2.220580 8.923396 9.593665 44 H 5.798616 4.892380 7.953322 6.368244 5.533440 45 H 9.240200 9.540829 2.745885 10.611499 10.883335 46 H 7.392142 6.661572 2.670899 8.643590 8.015168 47 H 11.250887 11.180216 4.655769 12.619484 12.558919 48 H 9.811392 8.868668 4.630109 11.037425 10.191865 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078042 8.854814 0.000000 24 C 7.823636 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632885 7.947044 0.000000 26 C 8.830087 3.025596 11.106152 1.403782 9.024604 27 C 8.033588 3.778126 9.784114 1.403217 7.808605 28 C 9.876286 4.409581 12.213754 2.425957 9.857693 29 C 9.168203 4.960033 11.019562 2.426841 8.752819 30 C 10.034870 5.219181 12.180252 2.803777 9.738288 31 C 11.263790 6.624105 13.452010 4.232348 10.818175 32 H 4.950264 4.211275 4.844384 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664023 3.871289 34 H 2.646796 4.614962 5.108078 6.065517 4.137735 35 H 6.410640 4.871331 5.727620 4.901475 6.527762 36 H 6.153624 5.781524 4.316181 6.398548 6.582318 37 H 7.009713 4.634092 5.932929 5.355595 7.593208 38 H 3.677138 5.671142 5.124485 5.635217 3.138935 39 H 4.687764 7.285966 3.372922 7.434888 4.276760 40 H 5.058225 8.515230 2.162735 9.990028 6.336399 41 H 5.779346 9.439991 2.145526 9.850675 5.539498 42 H 1.081145 6.945172 5.175804 8.213272 3.150622 43 H 7.614985 1.080595 9.826209 2.948837 8.471451 44 H 3.136753 8.480557 6.223364 8.508594 1.081491 45 H 8.948285 2.727844 11.342771 2.165836 9.368837 46 H 7.467826 4.044525 8.888554 2.147345 7.142443 47 H 10.706135 5.068220 13.198765 3.408811 10.746314 48 H 9.523166 5.902198 11.179713 3.409988 8.888048 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708903 5.020616 6.821952 6.255266 7.063188 34 H 7.066279 6.558292 8.293729 7.864143 8.652211 35 H 6.255150 4.669621 7.192832 5.859454 7.028247 36 H 7.706673 6.350814 8.763923 7.593286 8.719440 37 H 6.541375 5.516111 7.632992 6.770984 7.737935 38 H 6.935031 5.329313 7.797757 6.404627 7.571088 39 H 8.812799 7.054089 9.703372 8.131131 9.404822 40 H 11.149473 10.262007 12.389704 11.594132 12.599194 41 H 11.223875 9.516797 12.161591 10.598431 11.881925 42 H 9.152449 8.580884 10.278437 9.771206 10.565876 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583575 8.222396 10.304548 9.046141 10.061696 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382992 3.251865 0.000000 34 H 10.015405 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266359 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527012 1.776029 37 H 9.045559 2.473855 4.854832 4.877627 1.774130 38 H 8.740984 4.034335 2.601022 3.460932 3.492715 39 H 10.555319 4.319347 4.530198 4.581149 3.546232 40 H 13.958043 4.494156 6.149628 4.650795 6.438171 41 H 13.028371 5.806308 6.602088 6.116051 5.556429 42 H 11.840615 4.914938 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667216 5.397810 5.926899 44 H 11.045040 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867834 7.052017 6.736324 46 H 4.596554 5.573831 4.583465 6.086228 3.783254 47 H 2.676188 8.956407 7.685642 9.113514 8.221655 48 H 2.676179 8.048935 6.776301 8.410589 6.060062 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931211 6.132749 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357773 4.701717 43 H 6.815416 5.592397 6.667600 8.347271 9.354877 44 H 7.266357 8.338940 3.662966 4.661073 7.154620 45 H 8.031790 6.782186 7.433323 9.307392 11.178185 46 H 5.501014 4.869546 4.466255 6.052950 9.516966 47 H 9.758064 8.562476 8.810644 10.753756 13.285689 48 H 7.826457 7.161947 6.521073 8.117815 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807099 4.167826 9.291367 0.000000 45 H 11.654807 9.148493 2.249661 10.009540 0.000000 46 H 8.508385 8.075623 4.798841 7.533027 4.298456 47 H 13.207270 11.061227 4.700574 11.198708 2.451503 48 H 10.550657 10.212796 6.348173 9.066603 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009128431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3486 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000450 -0.000003200 -0.000002135 2 9 0.000000312 -0.000002310 -0.000000763 3 9 -0.000000164 0.000001412 -0.000000214 4 8 -0.000000205 0.000001476 0.000000585 5 7 -0.000000022 -0.000000976 0.000002946 6 7 0.000000155 -0.000000293 -0.000001363 7 7 -0.000000098 0.000000341 0.000003756 8 7 -0.000000022 -0.000001129 0.000005294 9 7 -0.000000309 0.000002426 -0.000000013 10 6 -0.000000005 0.000000043 0.000000091 11 6 0.000000070 -0.000000355 -0.000001700 12 6 0.000000095 -0.000001331 0.000001310 13 6 -0.000000079 0.000000423 -0.000000037 14 6 -0.000000031 0.000001061 -0.000002866 15 6 0.000000189 -0.000001002 -0.000001585 16 6 0.000000103 -0.000000793 -0.000000403 17 6 -0.000000234 0.000001984 0.000000361 18 6 0.000000157 -0.000001193 -0.000001447 19 6 0.000000096 -0.000000476 -0.000000498 20 6 -0.000000311 0.000002338 0.000000283 21 6 0.000000061 -0.000001873 0.000003834 22 6 0.000000425 -0.000002782 -0.000001863 23 6 -0.000000114 0.000001114 -0.000000154 24 6 0.000000107 -0.000000455 -0.000001147 25 6 -0.000000292 0.000000205 0.000005155 26 6 0.000000230 -0.000001342 -0.000001301 27 6 -0.000000109 0.000001238 -0.000000791 28 6 0.000000083 -0.000000625 -0.000000992 29 6 -0.000000200 0.000001959 -0.000000408 30 6 -0.000000108 0.000001057 -0.000000594 31 6 -0.000000227 0.000001810 -0.000000259 32 1 0.000000246 -0.000001359 -0.000002126 33 1 0.000000124 -0.000001491 0.000001431 34 1 0.000000258 -0.000002500 0.000000890 35 1 -0.000000152 0.000002082 -0.000002441 36 1 -0.000000074 0.000001576 -0.000002907 37 1 0.000000069 0.000000724 -0.000004105 38 1 -0.000000250 0.000001571 0.000001777 39 1 -0.000000375 0.000002941 0.000000654 40 1 0.000000207 -0.000001455 -0.000000820 41 1 -0.000000452 0.000003573 0.000000527 42 1 0.000000236 -0.000003018 0.000003433 43 1 0.000000531 -0.000003805 -0.000002021 44 1 -0.000000370 0.000001189 0.000006073 45 1 0.000000382 -0.000002637 -0.000001591 46 1 -0.000000198 0.000001921 -0.000000642 47 1 0.000000202 -0.000001325 -0.000001080 48 1 -0.000000387 0.000003260 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000017 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= 3.00D-11 DEPred=-2.47D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.82458595D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55305 0.44695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 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2.11088 A73 2.07394 0.00000 0.00000 -0.00000 0.00000 2.07394 A74 2.09836 0.00000 -0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 -0.00000 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0.00000 0.00000 0.00593 D25 -3.14030 0.00000 -0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 -0.00000 0.00000 0.00000 -0.92419 D31 1.24685 0.00000 -0.00000 0.00000 0.00000 1.24686 D32 -2.98857 0.00000 -0.00000 0.00000 0.00000 -2.98856 D33 -2.99431 -0.00000 -0.00000 0.00000 0.00000 -2.99430 D34 -0.82326 0.00000 -0.00000 0.00000 0.00000 -0.82325 D35 1.22451 -0.00000 -0.00000 0.00000 0.00000 1.22451 D36 1.17201 0.00000 -0.00000 0.00000 0.00000 1.17201 D37 -2.94013 0.00000 -0.00000 0.00000 0.00000 -2.94012 D38 -0.89236 0.00000 -0.00000 0.00000 0.00000 -0.89236 D39 1.15754 -0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 -0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000008 0.000004 NO Predicted change in Energy=-4.647978D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714519 2.562692 2 9 0 -3.569185 -1.142766 1.731907 3 9 0 -7.010346 -1.112175 -1.438197 4 8 0 -0.873561 0.290274 -1.258485 5 7 0 -2.130713 2.040709 0.730752 6 7 0 1.550276 -1.017724 0.229855 7 7 0 -1.823378 2.743141 -0.382140 8 7 0 -3.484782 3.761555 0.751164 9 7 0 8.660964 0.929669 -1.670672 10 6 0 -1.561303 -0.209814 -0.138804 11 6 0 -0.886714 -1.562265 0.256167 12 6 0 -1.438143 0.801589 1.025629 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805310 -2.513694 -0.940746 15 6 0 0.478423 -1.383338 0.866201 16 6 0 -3.968979 -0.907491 0.461856 17 6 0 -3.519366 -0.242478 -1.770089 18 6 0 2.652168 -0.968559 1.055223 19 6 0 -5.304170 -1.134882 0.170777 20 6 0 -4.851006 -0.456601 -2.113590 21 6 0 -3.122143 2.659642 1.390311 22 6 0 2.404216 -1.316043 2.361008 23 6 0 -5.722419 -0.899779 -1.130725 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665701 3.762724 -0.326421 26 6 0 5.113803 -0.522454 1.273542 27 6 0 4.033871 -0.212331 -0.863938 28 6 0 6.325758 -0.139188 0.723655 29 6 0 5.240879 0.172564 -1.425722 30 6 0 6.396820 0.211575 -0.633210 31 6 0 7.644694 0.607341 -1.205047 32 1 0 -1.527030 -2.012008 1.020944 33 1 0 -0.380152 1.026612 1.182498 34 1 0 -1.859321 0.401275 1.947618 35 1 0 -0.152185 -2.100509 -1.710759 36 1 0 -1.796840 -2.677957 -1.370256 37 1 0 -0.403920 -3.479709 -0.623573 38 1 0 -1.072264 1.245535 -1.315176 39 1 0 -2.815628 0.095726 -2.522176 40 1 0 -5.989073 -1.482687 0.934835 41 1 0 -5.210883 -0.286110 -3.121962 42 1 0 -3.535532 2.282936 2.315555 43 1 0 3.087327 -1.361058 3.197082 44 1 0 -2.680009 4.529056 -1.089412 45 1 0 5.080887 -0.791449 2.324019 46 1 0 3.135436 -0.244045 -1.469699 47 1 0 7.219367 -0.110079 1.337863 48 1 0 5.294594 0.443752 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753070 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075914 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722132 3.130655 4.811921 7 N 5.930664 4.755765 6.548539 2.772488 1.351441 8 N 7.156474 5.002133 6.401262 4.786121 2.189802 9 N 9.352683 12.862701 15.805479 9.564826 11.111325 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672590 2.969963 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916175 4.081853 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260469 9.980078 4.400985 5.660117 19 C 6.536697 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661205 21 C 5.959269 3.843805 6.111071 4.205490 1.342025 22 C 1.711993 6.008936 10.154285 5.140506 5.872913 23 C 7.497787 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641544 11.141223 5.201014 6.619005 25 C 7.072797 5.396001 6.623944 4.017266 2.090255 26 C 4.702403 8.717176 12.437697 6.551352 7.703729 27 C 4.977178 8.087680 11.095685 4.948855 6.754355 28 C 6.077503 9.996681 13.545183 7.479539 8.732920 29 C 6.294682 9.450816 12.318410 6.117859 7.904474 30 C 6.767070 10.331953 13.496386 7.297643 8.827510 31 C 8.191640 11.723465 14.757415 8.524321 10.067792 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270990 3.895893 7.443248 2.596929 2.072904 34 H 3.416329 2.313920 6.347230 3.356060 2.059650 35 H 4.384977 4.944199 6.934369 2.537869 5.198580 36 H 4.784386 3.888629 5.443982 3.110520 5.176052 37 H 3.821412 4.585683 7.064963 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851442 40 H 6.938229 2.570356 2.609897 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755747 5.453891 42 H 5.866803 3.475228 6.139363 4.881654 2.131617 43 H 2.446111 6.819350 11.113540 6.186081 6.699458 44 H 8.005958 6.396877 7.120180 4.610760 3.131548 45 H 4.433124 8.677428 12.667085 7.032773 7.909917 46 H 4.909746 7.483977 10.182904 4.049958 6.147715 47 H 6.775522 10.845024 14.532565 8.508629 9.613452 48 H 7.118558 9.938801 12.446162 6.288803 8.243836 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613555 10.717762 12.704488 0.000000 10 C 3.235824 2.974532 4.501509 10.399028 0.000000 11 C 2.497227 4.452111 5.944580 10.053885 1.562112 12 C 3.588009 2.428959 3.609079 10.453632 1.547259 13 C 4.676165 3.424826 4.416699 11.841533 1.535095 14 C 3.026057 5.383569 7.029999 10.099499 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317759 4.702992 12.939795 2.577683 17 C 5.504731 3.703607 4.731828 12.237004 2.548759 18 C 1.377612 5.989427 7.754262 6.865815 4.444629 19 C 6.855702 5.240295 5.255675 14.236512 3.867899 20 C 6.839811 4.733160 5.278847 13.590117 3.844845 21 C 6.058150 2.198942 1.324473 12.296505 3.606687 22 C 2.315172 6.471043 7.940649 7.774610 4.816445 23 C 7.399810 5.388299 5.502414 14.509312 4.332995 24 C 2.454827 6.710399 8.605261 5.395751 5.557502 25 C 6.398171 1.323693 1.353545 11.752726 4.127464 26 C 3.746104 7.844099 9.620877 4.833157 6.830045 27 C 2.830774 6.578321 8.656238 4.833733 5.641967 28 C 4.880665 8.714300 10.557615 3.511189 7.934391 29 C 4.216428 7.589509 9.682812 3.511438 6.933401 30 C 5.073957 8.604854 10.590793 2.591975 7.984593 31 C 6.468516 9.740801 11.732053 1.163403 9.303494 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481126 2.160950 34 H 4.073036 3.303543 3.919835 11.137667 2.194402 35 H 2.799425 5.293303 7.178514 9.319613 2.833969 36 H 4.064471 5.510480 6.986908 11.066657 2.768336 37 H 3.257084 6.387254 7.988587 10.134651 3.502392 38 H 3.793044 1.917694 4.052204 9.744839 1.934180 39 H 5.279637 3.545860 4.959922 11.538314 2.710563 40 H 7.586499 6.078244 5.814403 15.074207 4.730544 41 H 7.581768 5.306427 5.862092 14.000446 4.714285 42 H 6.411703 3.228129 2.153186 12.902552 4.016872 43 H 3.359291 7.332823 8.684255 7.746476 5.836373 44 H 7.099475 2.103222 2.150451 11.912645 4.961053 45 H 4.111196 8.214955 9.827227 5.633539 7.107916 46 H 2.449448 5.890323 8.050115 5.652385 4.881784 47 H 5.847229 9.636934 11.397919 3.494361 8.904530 48 H 4.844671 7.767356 9.924310 3.495017 7.272360 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922795 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175825 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585993 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583404 7.054604 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688988 8.337942 6.626010 4.732208 27 C 5.223898 5.877197 7.086947 5.359090 4.123815 28 C 7.366373 7.826520 9.445901 7.698093 5.979929 29 C 6.586788 7.142418 8.357150 6.633821 5.509512 30 C 7.548998 8.030350 9.460034 7.706643 6.310261 31 C 8.923411 9.354762 10.760563 9.011841 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748222 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751535 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608224 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943600 6.408218 5.626191 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362580 6.835301 8.594919 6.947815 4.863973 46 H 4.570996 5.313910 6.256716 4.578272 3.716737 47 H 8.305869 8.710976 10.422554 8.681293 6.876334 48 H 7.049163 7.596750 8.616393 6.950435 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826230 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309085 6.827795 4.543888 4.997725 22 C 6.662681 7.301187 1.373790 8.015557 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809834 1.470284 9.276090 9.178015 25 C 4.912313 4.342185 7.250774 5.585273 5.076637 26 C 9.127104 9.158258 2.511239 10.494062 10.524943 27 C 8.141657 7.607457 2.482774 9.440378 8.975652 28 C 10.326686 10.156569 3.780616 11.685560 11.535630 29 C 9.463136 8.776830 3.762802 10.745058 10.134849 30 C 10.483381 9.991467 4.273868 11.805613 11.364488 31 C 11.830075 11.210607 5.702421 13.137782 12.573780 32 H 2.737819 3.858822 4.307627 3.969751 4.826325 33 H 4.140019 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348040 3.009738 5.347772 4.130040 3.849013 37 H 4.528147 4.636828 4.296964 5.490142 5.579956 38 H 4.022974 2.899903 4.938867 5.077742 4.220619 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715225 4.803172 7.102695 4.405636 5.371486 43 H 7.581467 8.341007 2.220580 8.923390 9.593665 44 H 5.798613 4.892380 7.953322 6.368241 5.533439 45 H 9.240194 9.540830 2.745885 10.611494 10.883335 46 H 7.392143 6.661579 2.670899 8.643593 8.015175 47 H 11.250882 11.180218 4.655768 12.619480 12.558921 48 H 9.811393 8.868674 4.630109 11.037428 10.191874 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078045 8.854811 0.000000 24 C 7.823625 2.538608 9.812089 0.000000 25 C 2.091004 7.662912 5.632883 7.947039 0.000000 26 C 8.830073 3.025596 11.106151 1.403782 9.024596 27 C 8.033580 3.778126 9.784118 1.403217 7.808601 28 C 9.876270 4.409581 12.213755 2.425957 9.857683 29 C 9.168191 4.960033 11.019567 2.426841 8.752812 30 C 10.034855 5.219181 12.180254 2.803777 9.738279 31 C 11.263774 6.624105 13.452013 4.232348 10.818164 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664013 3.871290 34 H 2.646796 4.614957 5.108078 6.065507 4.137734 35 H 6.410641 4.871330 5.727626 4.901477 6.527761 36 H 6.153627 5.781524 4.316186 6.398550 6.582317 37 H 7.009714 4.634091 5.932932 5.355599 7.593207 38 H 3.677140 5.671149 5.124484 5.635220 3.138936 39 H 4.687768 7.285970 3.372922 7.434894 4.276762 40 H 5.058224 8.515224 2.162735 9.990025 6.336395 41 H 5.779350 9.439992 2.145526 9.850681 5.539499 42 H 1.081145 6.945165 5.175809 8.213258 3.150622 43 H 7.614983 1.080595 9.826206 2.948837 8.471455 44 H 3.136752 8.480562 6.223361 8.508592 1.081491 45 H 8.948270 2.727844 11.342769 2.165836 9.368829 46 H 7.467821 4.044525 8.888559 2.147345 7.142442 47 H 10.706116 5.068220 13.198764 3.408811 10.746303 48 H 9.523156 5.902198 11.179719 3.409988 8.888042 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708891 5.020605 6.821939 6.255253 7.063174 34 H 7.066267 6.558283 8.293715 7.864132 8.652198 35 H 6.255153 4.669623 7.192836 5.859457 7.028251 36 H 7.706676 6.350816 8.763927 7.593289 8.719444 37 H 6.541381 5.516115 7.632998 6.770989 7.737941 38 H 6.935033 5.329316 7.797758 6.404628 7.571088 39 H 8.812803 7.054097 9.703377 8.131138 9.404829 40 H 11.149468 10.262007 12.389699 11.594132 12.599191 41 H 11.223879 9.516805 12.161597 10.598440 11.881933 42 H 9.152431 8.580873 10.278417 9.771192 10.565858 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583570 8.222394 10.304540 9.046137 10.061689 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382977 3.251868 0.000000 34 H 10.015391 2.606353 1.778875 0.000000 35 H 8.269191 3.059450 4.266355 4.749416 0.000000 36 H 9.998152 2.496823 4.716714 4.527014 1.776029 37 H 9.045566 2.473855 4.854832 4.877628 1.774130 38 H 8.740983 4.034335 2.601023 3.460933 3.492713 39 H 10.555326 4.319344 4.530199 4.581150 3.546234 40 H 13.958041 4.494154 6.149627 4.650794 6.438178 41 H 13.028379 5.806304 6.602088 6.116052 5.556434 42 H 11.840595 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667218 5.397806 5.926898 44 H 11.045031 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867824 7.052004 6.736327 46 H 4.596554 5.573831 4.583457 6.086221 3.783255 47 H 2.676188 8.956407 7.685629 9.113499 8.221659 48 H 2.676179 8.048935 6.776289 8.410579 6.060064 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508447 5.357779 4.701719 43 H 6.815415 5.592396 6.667608 8.347275 9.354870 44 H 7.266354 8.338939 3.662966 4.661075 7.154616 45 H 8.031793 6.782193 7.433324 9.307396 11.178177 46 H 5.501015 4.869547 4.466259 6.052959 9.516968 47 H 9.758068 8.562484 8.810644 10.753761 13.285682 48 H 7.826459 7.161951 6.521074 8.117824 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610390 0.000000 44 H 5.807099 4.167826 9.291374 0.000000 45 H 11.654810 9.148474 2.249661 10.009534 0.000000 46 H 8.508394 8.075617 4.798841 7.533028 4.298456 47 H 13.207275 11.061204 4.700574 11.198700 2.451503 48 H 10.550668 10.212784 6.348173 9.066599 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010137645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000454 -0.000003045 -0.000002068 2 9 0.000000279 -0.000002322 -0.000000833 3 9 -0.000000169 0.000001415 -0.000000221 4 8 -0.000000189 0.000001473 0.000000627 5 7 0.000000025 -0.000001102 0.000003006 6 7 0.000000103 -0.000000141 -0.000001397 7 7 -0.000000232 0.000000376 0.000003712 8 7 -0.000000059 -0.000001167 0.000005193 9 7 -0.000000212 0.000002456 -0.000000060 10 6 -0.000000019 0.000000113 0.000000023 11 6 0.000000134 -0.000000425 -0.000001680 12 6 0.000000133 -0.000001337 0.000001305 13 6 -0.000000041 0.000000417 0.000000038 14 6 -0.000000016 0.000001115 -0.000002855 15 6 0.000000166 -0.000001185 -0.000001652 16 6 0.000000109 -0.000000789 -0.000000304 17 6 -0.000000266 0.000001996 0.000000303 18 6 0.000000201 -0.000001212 -0.000001486 19 6 0.000000105 -0.000000484 -0.000000482 20 6 -0.000000298 0.000002352 0.000000263 21 6 0.000000058 -0.000001839 0.000003829 22 6 0.000000396 -0.000002851 -0.000001875 23 6 -0.000000120 0.000001091 -0.000000167 24 6 0.000000079 -0.000000437 -0.000001152 25 6 -0.000000223 0.000000377 0.000005159 26 6 0.000000219 -0.000001357 -0.000001266 27 6 -0.000000080 0.000001236 -0.000000738 28 6 0.000000166 -0.000000566 -0.000001156 29 6 -0.000000069 0.000001992 -0.000000395 30 6 -0.000000020 0.000001073 -0.000000616 31 6 -0.000000520 0.000001707 -0.000000114 32 1 0.000000231 -0.000001343 -0.000002124 33 1 0.000000152 -0.000001505 0.000001439 34 1 0.000000266 -0.000002533 0.000000896 35 1 -0.000000157 0.000002069 -0.000002446 36 1 -0.000000087 0.000001581 -0.000002910 37 1 0.000000068 0.000000728 -0.000004091 38 1 -0.000000266 0.000001513 0.000001849 39 1 -0.000000374 0.000002955 0.000000646 40 1 0.000000198 -0.000001456 -0.000000830 41 1 -0.000000443 0.000003570 0.000000547 42 1 0.000000242 -0.000003061 0.000003430 43 1 0.000000536 -0.000003814 -0.000002001 44 1 -0.000000362 0.000001183 0.000006084 45 1 0.000000368 -0.000002652 -0.000001612 46 1 -0.000000231 0.000001932 -0.000000651 47 1 0.000000174 -0.000001347 -0.000001092 48 1 -0.000000409 0.000003250 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000032 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 Trust test= 0.00D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.26526654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63705 0.36295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 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 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.720980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714496 2.562700 2 9 0 -3.569190 -1.142776 1.731901 3 9 0 -7.010339 -1.112185 -1.438216 4 8 0 -0.873559 0.290284 -1.258474 5 7 0 -2.130724 2.040709 0.730761 6 7 0 1.550279 -1.017720 0.229857 7 7 0 -1.823384 2.743147 -0.382126 8 7 0 -3.484801 3.761550 0.751170 9 7 0 8.660971 0.929639 -1.670688 10 6 0 -1.561304 -0.209809 -0.138797 11 6 0 -0.886712 -1.562259 0.256172 12 6 0 -1.438152 0.801592 1.025638 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805306 -2.513687 -0.940741 15 6 0 0.478425 -1.383329 0.866205 16 6 0 -3.968980 -0.907497 0.461850 17 6 0 -3.519361 -0.242473 -1.770091 18 6 0 2.652170 -0.968551 1.055224 19 6 0 -5.304169 -1.134892 0.170765 20 6 0 -4.850999 -0.456600 -2.113597 21 6 0 -3.122162 2.659636 1.390315 22 6 0 2.404218 -1.316025 2.361012 23 6 0 -5.722414 -0.899785 -1.130738 24 6 0 3.948880 -0.565542 0.491432 25 6 0 -2.665712 3.762727 -0.326409 26 6 0 5.113807 -0.522452 1.273539 27 6 0 4.033874 -0.212338 -0.863943 28 6 0 6.325763 -0.139194 0.723648 29 6 0 5.240883 0.172549 -1.425729 30 6 0 6.396825 0.211561 -0.633219 31 6 0 7.644700 0.607318 -1.205059 32 1 0 -1.527027 -2.012004 1.020950 33 1 0 -0.380162 1.026617 1.182513 34 1 0 -1.859333 0.401273 1.947624 35 1 0 -0.152183 -2.100500 -1.710755 36 1 0 -1.796836 -2.677953 -1.370250 37 1 0 -0.403913 -3.479701 -0.623569 38 1 0 -1.072264 1.245545 -1.315162 39 1 0 -2.815620 0.095737 -2.522173 40 1 0 -5.989073 -1.482703 0.934818 41 1 0 -5.210872 -0.286105 -3.121970 42 1 0 -3.535556 2.282924 2.315554 43 1 0 3.087329 -1.361033 3.197086 44 1 0 -2.680016 4.529062 -1.089397 45 1 0 5.080890 -0.791440 2.324017 46 1 0 3.135439 -0.244052 -1.469703 47 1 0 7.219372 -0.110085 1.337855 48 1 0 5.294598 0.443730 -2.474782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611002 4.273457 6.297563 0.000000 5 N 5.075905 3.634012 6.201278 2.932833 0.000000 6 N 2.562361 5.336734 8.722131 3.130653 4.811931 7 N 5.930652 4.755770 6.548543 2.772489 1.351441 8 N 7.156466 5.002136 6.401260 4.786120 2.189802 9 N 9.352683 12.862711 15.805475 9.564829 11.111351 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672581 2.969965 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919235 14 C 3.916180 4.081846 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484741 17 C 6.259410 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980078 4.400980 5.660124 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405275 4.111171 2.355564 4.136315 4.661203 21 C 5.959262 3.843807 6.111067 4.205488 1.342025 22 C 1.711993 6.008943 10.154288 5.140499 5.872911 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641553 11.141222 5.201012 6.619019 25 C 7.072785 5.396006 6.623947 4.017265 2.090255 26 C 4.702403 8.717186 12.437698 6.551349 7.703742 27 C 4.977178 8.087688 11.095682 4.948856 6.754375 28 C 6.077503 9.996691 13.545183 7.479538 8.732938 29 C 6.294682 9.450825 12.318406 6.117862 7.904497 30 C 6.767070 10.331964 13.496384 7.297645 8.827532 31 C 8.191640 11.723476 14.757412 8.524324 10.067817 32 H 2.767166 2.330545 6.076503 3.305045 4.107694 33 H 3.270977 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313922 6.347230 3.356059 2.059650 35 H 4.384981 4.944194 6.934360 2.537871 5.198580 36 H 4.784390 3.888618 5.443975 3.110525 5.176051 37 H 3.821420 4.585678 7.064959 3.851812 5.940625 38 H 5.208242 4.606877 6.390209 0.977354 2.436889 39 H 6.469718 4.494322 4.497744 2.325164 3.851439 40 H 6.938236 2.570356 2.609896 5.841447 5.229047 41 H 8.360963 5.195101 2.599138 4.755746 5.453889 42 H 5.866800 3.475227 6.139354 4.881652 2.131617 43 H 2.446111 6.819358 11.113543 6.186072 6.699455 44 H 8.005945 6.396882 7.120185 4.610761 3.131548 45 H 4.433123 8.677438 12.667087 7.032768 7.909926 46 H 4.909747 7.483984 10.182900 4.049962 6.147735 47 H 6.775521 10.845035 14.532565 8.508628 9.613469 48 H 7.118558 9.938809 12.446157 6.288808 8.243862 6 7 8 9 10 6 N 0.000000 7 N 5.089228 0.000000 8 N 6.961696 2.254286 0.000000 9 N 7.613555 10.717785 12.704522 0.000000 10 C 3.235826 2.974533 4.501508 10.399035 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588019 2.428959 3.609080 10.453653 1.547259 13 C 4.676166 3.424828 4.416696 11.841536 1.535095 14 C 3.026053 5.383572 7.029997 10.099491 2.553918 15 C 1.299030 4.887173 6.495396 8.873539 2.558842 16 C 5.525232 4.317763 4.702992 12.939801 2.577683 17 C 5.504729 3.703608 4.731823 12.237002 2.548759 18 C 1.377612 5.989429 7.754270 6.865815 4.444630 19 C 6.855703 5.240299 5.255675 14.236515 3.867899 20 C 6.839809 4.733162 5.278842 13.590112 3.844845 21 C 6.058160 2.198941 1.324473 12.296538 3.606685 22 C 2.315172 6.471036 7.940648 7.774610 4.816443 23 C 7.399810 5.388303 5.502412 14.509311 4.332995 24 C 2.454827 6.710407 8.605277 5.395751 5.557505 25 C 6.398178 1.323693 1.353545 11.752754 4.127465 26 C 3.746104 7.844106 9.620894 4.833157 6.830048 27 C 2.830775 6.578337 8.656260 4.833733 5.641973 28 C 4.880665 8.714312 10.557638 3.511188 7.934395 29 C 4.216428 7.589529 9.682839 3.511437 6.933408 30 C 5.073957 8.604872 10.590821 2.591975 7.984599 31 C 6.468516 9.740822 11.732084 1.163403 9.303500 32 H 3.329300 4.966680 6.102425 10.940451 2.143384 33 H 2.968749 2.734494 4.159891 9.481152 2.160951 34 H 4.073048 3.303544 3.919835 11.137691 2.194401 35 H 2.799422 5.293306 7.178512 9.319605 2.833969 36 H 4.064467 5.510483 6.986906 11.066649 2.768336 37 H 3.257077 6.387256 7.988585 10.134636 3.502392 38 H 3.793044 1.917694 4.052202 9.744848 1.934180 39 H 5.279634 3.545859 4.959915 11.538309 2.710563 40 H 7.586502 6.078249 5.814404 15.074212 4.730544 41 H 7.581765 5.306428 5.862085 14.000438 4.714285 42 H 6.411716 3.228129 2.153186 12.902588 4.016869 43 H 3.359291 7.332814 8.684253 7.746475 5.836371 44 H 7.099480 2.103222 2.150451 11.912672 4.961054 45 H 4.111195 8.214957 9.827239 5.633538 7.107918 46 H 2.449448 5.890340 8.050136 5.652385 4.881790 47 H 5.847229 9.636945 11.397941 3.494361 8.904534 48 H 4.844671 7.767381 9.924341 3.495017 7.272368 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457019 5.914970 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834903 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634313 6.129023 5.439162 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942848 5.583417 7.054606 5.333730 3.585148 25 C 5.644442 3.478974 4.239384 6.575097 6.147342 26 C 6.174339 6.689000 8.337944 6.626006 4.732208 27 C 5.223898 5.877214 7.086949 5.359083 4.123815 28 C 7.366372 7.826535 9.445904 7.698088 5.979929 29 C 6.586788 7.142438 8.357153 6.633813 5.509512 30 C 7.548998 8.030368 9.460037 7.706636 6.310262 31 C 8.923410 9.354783 10.760567 9.011833 7.720641 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133590 35 H 2.167495 4.190907 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733029 3.787253 3.751530 39 H 3.766808 3.870738 2.131099 3.653955 4.951715 40 H 5.147910 5.092851 3.427756 5.608217 6.468626 41 H 5.633717 5.711317 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943594 6.408214 5.626195 43 H 4.947976 5.465539 7.199425 5.796795 3.498554 44 H 6.490816 4.462021 5.036971 7.289510 6.982585 45 H 6.362580 6.835310 8.594921 6.947812 4.863973 46 H 4.570996 5.313928 6.256717 4.578265 3.716737 47 H 8.305869 8.710991 10.422557 8.681288 6.876334 48 H 7.049163 7.596772 8.616395 6.950427 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782008 4.309079 6.827806 4.543886 4.997719 22 C 6.662685 7.301186 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809832 1.470284 9.276093 9.178012 25 C 4.912317 4.342184 7.250777 5.585277 5.076637 26 C 9.127110 9.158256 2.511239 10.494066 10.524941 27 C 8.141661 7.607455 2.482774 9.440380 8.975648 28 C 10.326692 10.156567 3.780616 11.685564 11.535628 29 C 9.463141 8.776827 3.762801 10.745060 10.134844 30 C 10.483386 9.991465 4.273868 11.805616 11.364484 31 C 11.830081 11.210605 5.702420 13.137785 12.573776 32 H 2.737821 3.858827 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632071 5.471891 5.749143 34 H 2.893271 4.122075 4.798589 4.169403 5.116593 35 H 4.550979 3.846254 4.098334 5.569154 4.994353 36 H 3.348032 3.009739 5.347770 4.130030 3.849011 37 H 4.528142 4.636828 4.296960 5.490137 5.579955 38 H 4.022975 2.899904 4.938862 5.077744 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715220 4.803164 7.102709 4.405630 5.371476 43 H 7.581472 8.341005 2.220580 8.923396 9.593664 44 H 5.798618 4.892380 7.953324 6.368246 5.533441 45 H 9.240200 9.540828 2.745885 10.611499 10.883334 46 H 7.392146 6.661576 2.670899 8.643593 8.015170 47 H 11.250888 11.180216 4.655768 12.619485 12.558919 48 H 9.811397 8.868672 4.630109 11.037429 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078040 8.854814 0.000000 24 C 7.823643 2.538608 9.812088 0.000000 25 C 2.091004 7.662907 5.632885 7.947050 0.000000 26 C 8.830091 3.025596 11.106152 1.403782 9.024606 27 C 8.033602 3.778126 9.784116 1.403217 7.808619 28 C 9.876294 4.409581 12.213755 2.425957 9.857699 29 C 9.168219 4.960033 11.019564 2.426841 8.752835 30 C 10.034883 5.219180 12.180253 2.803777 9.738300 31 C 11.263805 6.624104 13.452011 4.232348 10.818190 32 H 4.950263 4.211275 4.844385 5.688426 6.038171 33 H 3.198202 3.824867 6.132031 4.664029 3.871289 34 H 2.646797 4.614962 5.108078 6.065523 4.137735 35 H 6.410640 4.871332 5.727618 4.901473 6.527762 36 H 6.153622 5.781525 4.316180 6.398546 6.582318 37 H 7.009712 4.634093 5.932929 5.355591 7.593208 38 H 3.677138 5.671140 5.124485 5.635220 3.138935 39 H 4.687761 7.285965 3.372922 7.434889 4.276759 40 H 5.058224 8.515231 2.162735 9.990030 6.336400 41 H 5.779343 9.439990 2.145526 9.850675 5.539498 42 H 1.081145 6.945172 5.175801 8.213280 3.150622 43 H 7.614984 1.080595 9.826209 2.948836 8.471447 44 H 3.136753 8.480554 6.223365 8.508600 1.081491 45 H 8.948285 2.727844 11.342771 2.165836 9.368834 46 H 7.467843 4.044525 8.888556 2.147345 7.142461 47 H 10.706140 5.068220 13.198765 3.408811 10.746317 48 H 9.523186 5.902198 11.179716 3.409988 8.888070 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394518 33 H 5.708906 5.020628 6.821958 6.255279 7.063197 34 H 7.066283 6.558302 8.293734 7.864153 8.652219 35 H 6.255149 4.669617 7.192831 5.859450 7.028244 36 H 7.706672 6.350810 8.763922 7.593282 8.719437 37 H 6.541374 5.516103 7.632989 6.770976 7.737929 38 H 6.935032 5.329321 7.797759 6.404636 7.571094 39 H 8.812798 7.054092 9.703372 8.131134 9.404824 40 H 11.149474 10.262010 12.389705 11.594135 12.599196 41 H 11.223874 9.516798 12.161591 10.598432 11.881926 42 H 9.152455 8.580898 10.278445 9.771222 10.565889 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583577 8.222410 10.304553 9.046158 10.061708 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383002 3.251864 0.000000 34 H 10.015414 2.606350 1.778875 0.000000 35 H 8.269183 3.059450 4.266360 4.749417 0.000000 36 H 9.998145 2.496823 4.716716 4.527011 1.776029 37 H 9.045552 2.473856 4.854833 4.877627 1.774130 38 H 8.740990 4.034335 2.601022 3.460932 3.492715 39 H 10.555321 4.319348 4.530198 4.581149 3.546231 40 H 13.958046 4.494156 6.149628 4.650795 6.438169 41 H 13.028372 5.806309 6.602087 6.116051 5.556428 42 H 11.840630 4.914936 3.580307 2.546705 6.846370 43 H 6.634977 5.143113 4.667213 5.397809 5.926900 44 H 11.045054 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844876 5.867833 7.052017 6.736325 46 H 4.596553 5.573830 4.583481 6.086240 3.783247 47 H 2.676188 8.956407 7.685646 9.113517 8.221654 48 H 2.676179 8.048934 6.776317 8.410601 6.060055 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171468 4.712196 2.412100 0.000000 40 H 4.931209 6.132748 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768499 2.498557 4.300578 42 H 6.420172 7.187036 4.508444 5.357770 4.701715 43 H 6.815417 5.592399 6.667597 8.347270 9.354878 44 H 7.266358 8.338940 3.662966 4.661073 7.154622 45 H 8.031791 6.782188 7.433320 9.307391 11.178185 46 H 5.501009 4.869535 4.466267 6.052954 9.516969 47 H 9.758063 8.562475 8.810645 10.753755 13.285690 48 H 7.826451 7.161936 6.521085 8.117819 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485517 7.610396 0.000000 44 H 5.807100 4.167826 9.291363 0.000000 45 H 11.654806 9.148494 2.249660 10.009536 0.000000 46 H 8.508387 8.075639 4.798841 7.533045 4.298456 47 H 13.207270 11.061233 4.700574 11.198711 2.451503 48 H 10.550659 10.212815 6.348172 9.066626 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007713264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2538 2090. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000453 -0.000003178 -0.000002199 2 9 0.000000334 -0.000002319 -0.000000696 3 9 -0.000000148 0.000001419 -0.000000207 4 8 -0.000000222 0.000001488 0.000000602 5 7 0.000000049 -0.000000987 0.000002868 6 7 -0.000000060 -0.000000317 -0.000001332 7 7 -0.000000168 0.000000358 0.000003761 8 7 -0.000000068 -0.000001059 0.000005279 9 7 -0.000000350 0.000002416 0.000000010 10 6 0.000000017 0.000000020 0.000000135 11 6 0.000000119 -0.000000334 -0.000001630 12 6 0.000000121 -0.000001380 0.000001319 13 6 -0.000000044 0.000000435 -0.000000052 14 6 -0.000000024 0.000001084 -0.000002853 15 6 0.000000203 -0.000001000 -0.000001670 16 6 0.000000088 -0.000000772 -0.000000492 17 6 -0.000000236 0.000001982 0.000000369 18 6 0.000000214 -0.000001181 -0.000001452 19 6 0.000000054 -0.000000478 -0.000000511 20 6 -0.000000308 0.000002336 0.000000287 21 6 0.000000057 -0.000001882 0.000003877 22 6 0.000000425 -0.000002817 -0.000001788 23 6 -0.000000127 0.000001107 -0.000000148 24 6 0.000000137 -0.000000443 -0.000001175 25 6 -0.000000217 0.000000150 0.000005141 26 6 0.000000241 -0.000001346 -0.000001283 27 6 -0.000000152 0.000001228 -0.000000788 28 6 0.000000068 -0.000000657 -0.000000880 29 6 -0.000000320 0.000001957 -0.000000472 30 6 -0.000000136 0.000001043 -0.000000537 31 6 -0.000000001 0.000001881 -0.000000369 32 1 0.000000262 -0.000001355 -0.000002146 33 1 0.000000089 -0.000001485 0.000001429 34 1 0.000000265 -0.000002483 0.000000876 35 1 -0.000000160 0.000002067 -0.000002442 36 1 -0.000000071 0.000001571 -0.000002914 37 1 0.000000066 0.000000724 -0.000004116 38 1 -0.000000240 0.000001569 0.000001769 39 1 -0.000000382 0.000002935 0.000000656 40 1 0.000000210 -0.000001450 -0.000000819 41 1 -0.000000452 0.000003571 0.000000525 42 1 0.000000223 -0.000003025 0.000003467 43 1 0.000000552 -0.000003807 -0.000002007 44 1 -0.000000381 0.000001192 0.000006076 45 1 0.000000384 -0.000002648 -0.000001597 46 1 -0.000000196 0.000001927 -0.000000637 47 1 0.000000213 -0.000001330 -0.000001082 48 1 -0.000000380 0.000003277 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000025 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -5.64D-11 DEPred=-2.72D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.25011731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930387D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.493529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562698 2 9 0 -3.569186 -1.142759 1.731910 3 9 0 -7.010346 -1.112177 -1.438197 4 8 0 -0.873559 0.290266 -1.258485 5 7 0 -2.130710 2.040710 0.730744 6 7 0 1.550275 -1.017725 0.229860 7 7 0 -1.823373 2.743137 -0.382151 8 7 0 -3.484776 3.761558 0.751149 9 7 0 8.660957 0.929685 -1.670672 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438142 0.801591 1.025626 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940736 15 6 0 0.478422 -1.383339 0.866206 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519364 -0.242484 -1.770090 18 6 0 2.652167 -0.968561 1.055227 19 6 0 -5.304170 -1.134879 0.170779 20 6 0 -4.851004 -0.456607 -2.113590 21 6 0 -3.122139 2.659647 1.390300 22 6 0 2.404217 -1.316045 2.361012 23 6 0 -5.722419 -0.899780 -1.130724 24 6 0 3.948875 -0.565544 0.491436 25 6 0 -2.665695 3.762722 -0.326437 26 6 0 5.113810 -0.522488 1.273534 27 6 0 4.033860 -0.212296 -0.863928 28 6 0 6.325763 -0.139218 0.723647 29 6 0 5.240867 0.172603 -1.425712 30 6 0 6.396815 0.211582 -0.633209 31 6 0 7.644688 0.607353 -1.205047 32 1 0 -1.527031 -2.012007 1.020952 33 1 0 -0.380150 1.026613 1.182495 34 1 0 -1.859321 0.401280 1.947616 35 1 0 -0.152186 -2.100519 -1.710751 36 1 0 -1.796842 -2.677964 -1.370246 37 1 0 -0.403923 -3.479715 -0.623560 38 1 0 -1.072261 1.245528 -1.315180 39 1 0 -2.815625 0.095716 -2.522177 40 1 0 -5.989074 -1.482680 0.934837 41 1 0 -5.210880 -0.286119 -3.121963 42 1 0 -3.535529 2.282946 2.315545 43 1 0 3.087329 -1.361057 3.197085 44 1 0 -2.680001 4.529051 -1.089430 45 1 0 5.080901 -0.791514 2.324003 46 1 0 3.135419 -0.243985 -1.469681 47 1 0 7.219378 -0.110135 1.337846 48 1 0 5.294575 0.443820 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075919 3.634009 6.201278 2.932833 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811918 7 N 5.930668 4.755766 6.548539 2.772487 1.351441 8 N 7.156480 5.002134 6.401263 4.786121 2.189802 9 N 9.352683 12.862697 15.805472 9.564818 11.111311 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969963 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420112 2.919235 14 C 3.916173 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959275 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140507 5.872916 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641544 11.141222 5.201010 6.619001 25 C 7.072801 5.396002 6.623945 4.017265 2.090255 26 C 4.702403 8.717182 12.437699 6.551357 7.703744 27 C 4.977178 8.087673 11.095677 4.948839 6.754327 28 C 6.077503 9.996685 13.545184 7.479541 8.732930 29 C 6.294682 9.450808 12.318402 6.117843 7.904445 30 C 6.767070 10.331951 13.496382 7.297637 8.827500 31 C 8.191640 11.723462 14.757410 8.524314 10.067780 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270995 3.895893 7.443248 2.596929 2.072904 34 H 3.416335 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944199 6.934368 2.537868 5.198579 36 H 4.784385 3.888628 5.443981 3.110520 5.176052 37 H 3.821409 4.585683 7.064963 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755747 5.453891 42 H 5.866810 3.475229 6.139364 4.881654 2.131617 43 H 2.446111 6.819353 11.113542 6.186081 6.699461 44 H 8.005962 6.396877 7.120181 4.610760 3.131548 45 H 4.433124 8.677439 12.667092 7.032784 7.909949 46 H 4.909745 7.483964 10.182892 4.049930 6.147667 47 H 6.775522 10.845032 14.532568 8.508635 9.613472 48 H 7.118557 9.938789 12.446150 6.288781 8.243793 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717746 12.704469 0.000000 10 C 3.235821 2.974532 4.501509 10.399022 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588007 2.428959 3.609080 10.453623 1.547259 13 C 4.676164 3.424825 4.416699 11.841527 1.535095 14 C 3.026058 5.383569 7.029998 10.099502 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317759 4.702993 12.939791 2.577683 17 C 5.504729 3.703606 4.731828 12.236996 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444629 19 C 6.855701 5.240295 5.255676 14.236507 3.867899 20 C 6.839809 4.733159 5.278847 13.590109 3.844845 21 C 6.058147 2.198942 1.324473 12.296490 3.606687 22 C 2.315172 6.471045 7.940652 7.774611 4.816447 23 C 7.399809 5.388299 5.502415 14.509306 4.332995 24 C 2.454827 6.710393 8.605256 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752706 4.127464 26 C 3.746104 7.844113 9.620895 4.833157 6.830050 27 C 2.830774 6.578288 8.656204 4.833733 5.641955 28 C 4.880664 8.714309 10.557627 3.511189 7.934393 29 C 4.216428 7.589476 9.682776 3.511438 6.933389 30 C 5.073957 8.604842 10.590780 2.591975 7.984588 31 C 6.468516 9.740786 11.732036 1.163403 9.303488 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968733 2.734495 4.159890 9.481117 2.160950 34 H 4.073035 3.303543 3.919835 11.137660 2.194402 35 H 2.799426 5.293302 7.178513 9.319615 2.833969 36 H 4.064471 5.510479 6.986908 11.066659 2.768336 37 H 3.257086 6.387254 7.988587 10.134658 3.502392 38 H 3.793041 1.917693 4.052203 9.744827 1.934180 39 H 5.279634 3.545859 4.959922 11.538305 2.710563 40 H 7.586499 6.078245 5.814404 15.074203 4.730544 41 H 7.581766 5.306427 5.862092 14.000438 4.714285 42 H 6.411701 3.228129 2.153186 12.902539 4.016872 43 H 3.359291 7.332826 8.684259 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912623 4.961053 45 H 4.111195 8.214988 9.827266 5.633539 7.107928 46 H 2.449448 5.890267 8.050059 5.652385 4.881762 47 H 5.847228 9.636955 11.397944 3.494361 8.904536 48 H 4.844671 7.767306 9.924255 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439160 22 C 3.914231 4.585996 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583402 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174339 6.689000 8.337946 6.626004 4.732208 27 C 5.223898 5.877175 7.086936 5.359100 4.123814 28 C 7.366372 7.826527 9.445903 7.698088 5.979929 29 C 6.586787 7.142397 8.357139 6.633830 5.509512 30 C 7.548997 8.030343 9.460030 7.706645 6.310261 31 C 8.923410 9.354754 10.760558 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943601 6.408219 5.626192 43 H 4.947977 5.465543 7.199427 5.796792 3.498554 44 H 6.490814 4.462021 5.036968 7.289507 6.982586 45 H 6.362580 6.835326 8.594929 6.947802 4.863973 46 H 4.570996 5.313873 6.256698 4.578292 3.716736 47 H 8.305868 8.710992 10.422559 8.681285 6.876334 48 H 7.049163 7.596720 8.616377 6.950450 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827795 4.543889 4.997726 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912314 4.342185 7.250772 5.585273 5.076637 26 C 9.127109 9.158261 2.511240 10.494065 10.524945 27 C 8.141649 7.607446 2.482774 9.440370 8.975643 28 C 10.326689 10.156570 3.780616 11.685562 11.535631 29 C 9.463128 8.776818 3.762801 10.745050 10.134838 30 C 10.483377 9.991461 4.273868 11.805610 11.364482 31 C 11.830071 11.210600 5.702421 13.137777 12.573774 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994358 36 H 3.348040 3.009738 5.347771 4.130039 3.849012 37 H 4.528147 4.636827 4.296964 5.490142 5.579956 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803173 7.102696 4.405638 5.371486 43 H 7.581470 8.341008 2.220580 8.923393 9.593666 44 H 5.798613 4.892379 7.953320 6.368241 5.533439 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392128 6.661561 2.670899 8.643580 8.015160 47 H 11.250888 11.180222 4.655769 12.619485 12.558924 48 H 9.811380 8.868658 4.630109 11.037415 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823622 2.538609 9.812087 0.000000 25 C 2.091004 7.662915 5.632883 7.947034 0.000000 26 C 8.830089 3.025596 11.106154 1.403782 9.024612 27 C 8.033550 3.778126 9.784109 1.403217 7.808566 28 C 9.876281 4.409581 12.213755 2.425957 9.857694 29 C 9.168161 4.960033 11.019557 2.426841 8.752775 30 C 10.034845 5.219181 12.180250 2.803777 9.738265 31 C 11.263760 6.624105 13.452008 4.232348 10.818147 32 H 4.950267 4.211275 4.844382 5.688427 6.038171 33 H 3.198200 3.824873 6.132031 4.664010 3.871289 34 H 2.646796 4.614961 5.108078 6.065506 4.137734 35 H 6.410641 4.871329 5.727625 4.901478 6.527760 36 H 6.153627 5.781523 4.316186 6.398551 6.582316 37 H 7.009715 4.634089 5.932932 5.355601 7.593207 38 H 3.677140 5.671150 5.124484 5.635215 3.138935 39 H 4.687768 7.285970 3.372922 7.434890 4.276762 40 H 5.058225 8.515226 2.162735 9.990024 6.336396 41 H 5.779350 9.439993 2.145526 9.850678 5.539499 42 H 1.081145 6.945170 5.175810 8.213256 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471458 44 H 3.136752 8.480564 6.223361 8.508586 1.081491 45 H 8.948306 2.727845 11.342776 2.165836 9.368865 46 H 7.467771 4.044524 8.888546 2.147345 7.142383 47 H 10.706139 5.068220 13.198768 3.408811 10.746326 48 H 9.523109 5.902198 11.179706 3.409988 8.887985 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708906 5.020581 6.821948 6.255230 7.063167 34 H 7.066279 6.558265 8.293723 7.864115 8.652193 35 H 6.255146 4.669634 7.192831 5.859467 7.028253 36 H 7.706670 6.350824 8.763922 7.593297 8.719445 37 H 6.541371 5.516133 7.632991 6.771006 7.737946 38 H 6.935041 5.329292 7.797762 6.404605 7.571078 39 H 8.812805 7.054084 9.703377 8.131125 9.404822 40 H 11.149472 10.262000 12.389701 11.594125 12.599189 41 H 11.223880 9.516795 12.161596 10.598429 11.881927 42 H 9.152448 8.580847 10.278428 9.771165 10.565849 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583587 8.222357 10.304550 9.046096 10.061673 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382969 3.251867 0.000000 34 H 10.015385 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854832 4.877628 1.774130 38 H 8.740972 4.034336 2.601023 3.460933 3.492713 39 H 10.555318 4.319344 4.530199 4.581150 3.546233 40 H 13.958037 4.494155 6.149627 4.650794 6.438177 41 H 13.028372 5.806305 6.602088 6.116052 5.556433 42 H 11.840584 4.914941 3.580306 2.546705 6.846373 43 H 6.634977 5.143113 4.667221 5.397810 5.926897 44 H 11.045011 6.969109 4.766343 5.189957 7.122294 45 H 4.580832 6.844875 5.867854 7.052029 6.736314 46 H 4.596554 5.573832 4.583414 6.086191 3.783277 47 H 2.676188 8.956406 7.685646 9.113514 8.221650 48 H 2.676179 8.048936 6.776255 8.410553 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187041 4.508447 5.357779 4.701721 43 H 6.815415 5.592394 6.667609 8.347275 9.354873 44 H 7.266354 8.338938 3.662965 4.661074 7.154616 45 H 8.031782 6.782171 7.433343 9.307403 11.178186 46 H 5.501031 4.869580 4.466217 6.052939 9.516956 47 H 9.758060 8.562470 8.810655 10.753763 13.285688 48 H 7.826473 7.161978 6.521039 8.117805 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485520 7.610395 0.000000 44 H 5.807099 4.167826 9.291376 0.000000 45 H 11.654815 9.148510 2.249662 10.009572 0.000000 46 H 8.508379 8.075572 4.798840 7.532966 4.298456 47 H 13.207277 11.061227 4.700575 11.198724 2.451503 48 H 10.550652 10.212742 6.348172 9.066537 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012268611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2474 690. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000508 -0.000003144 -0.000001884 2 9 0.000000291 -0.000002328 -0.000000801 3 9 -0.000000149 0.000001419 -0.000000217 4 8 -0.000000171 0.000001442 0.000000594 5 7 -0.000000122 -0.000001139 0.000003180 6 7 0.000000441 -0.000000088 -0.000001442 7 7 -0.000000117 0.000000365 0.000003687 8 7 -0.000000016 -0.000001261 0.000005265 9 7 -0.000000228 0.000002446 -0.000000052 10 6 -0.000000048 0.000000157 0.000000015 11 6 0.000000009 -0.000000422 -0.000001790 12 6 0.000000103 -0.000001357 0.000001307 13 6 -0.000000024 0.000000402 0.000000099 14 6 -0.000000020 0.000001104 -0.000002856 15 6 0.000000176 -0.000001137 -0.000001614 16 6 0.000000077 -0.000000777 -0.000000390 17 6 -0.000000262 0.000001989 0.000000298 18 6 0.000000141 -0.000001252 -0.000001484 19 6 0.000000123 -0.000000486 -0.000000472 20 6 -0.000000273 0.000002364 0.000000249 21 6 0.000000107 -0.000001790 0.000003749 22 6 0.000000372 -0.000002771 -0.000002016 23 6 -0.000000166 0.000001074 -0.000000119 24 6 0.000000014 -0.000000451 -0.000001156 25 6 -0.000000355 0.000000485 0.000005137 26 6 0.000000060 -0.000001374 -0.000001284 27 6 -0.000000106 0.000001189 -0.000000600 28 6 0.000000184 -0.000000593 -0.000000981 29 6 -0.000000240 0.000001972 -0.000000503 30 6 -0.000000135 0.000001040 -0.000000575 31 6 -0.000000241 0.000001801 -0.000000242 32 1 0.000000214 -0.000001345 -0.000002105 33 1 0.000000193 -0.000001511 0.000001442 34 1 0.000000280 -0.000002525 0.000000883 35 1 -0.000000145 0.000002080 -0.000002449 36 1 -0.000000085 0.000001584 -0.000002902 37 1 0.000000075 0.000000717 -0.000004078 38 1 -0.000000284 0.000001506 0.000001862 39 1 -0.000000376 0.000002958 0.000000634 40 1 0.000000201 -0.000001453 -0.000000837 41 1 -0.000000446 0.000003572 0.000000536 42 1 0.000000285 -0.000003044 0.000003365 43 1 0.000000461 -0.000003823 -0.000002043 44 1 -0.000000351 0.000001177 0.000006075 45 1 0.000000403 -0.000002609 -0.000001635 46 1 -0.000000200 0.000001914 -0.000000657 47 1 0.000000213 -0.000001318 -0.000001086 48 1 -0.000000372 0.000003243 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000048 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= 3.18D-11 DEPred=-2.49D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.99761353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08340 0.91660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 -0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 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0.00000 0.00000 0.00593 D25 -3.14030 -0.00000 -0.00000 0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 -0.00000 0.00000 -0.00000 -0.92419 D31 1.24686 0.00000 -0.00000 0.00000 -0.00000 1.24686 D32 -2.98856 -0.00000 -0.00000 0.00000 -0.00000 -2.98856 D33 -2.99430 -0.00000 -0.00000 0.00000 -0.00000 -2.99430 D34 -0.82325 -0.00000 -0.00000 0.00000 -0.00000 -0.82325 D35 1.22451 -0.00000 -0.00000 0.00000 -0.00000 1.22451 D36 1.17201 0.00000 -0.00000 0.00000 -0.00000 1.17201 D37 -2.94013 0.00000 -0.00000 0.00000 -0.00000 -2.94013 D38 -0.89236 -0.00000 -0.00000 0.00000 -0.00000 -0.89236 D39 1.15754 0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 -0.00000 0.00000 0.00000 -3.07496 D43 1.12360 -0.00000 -0.00000 0.00000 0.00000 1.12360 D44 -0.97643 0.00000 -0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 -0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 -0.00000 0.00000 0.00000 -3.05307 D47 1.13008 0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 -0.00000 -0.00000 0.00000 -0.00000 -3.09928 D49 0.04732 -0.00000 -0.00000 0.00000 -0.00000 0.04732 D50 1.12370 -0.00000 -0.00000 0.00000 -0.00000 1.12370 D51 -2.01290 -0.00000 -0.00000 0.00000 -0.00000 -2.01290 D52 -0.98915 0.00000 -0.00000 0.00000 -0.00000 -0.98915 D53 2.15745 0.00000 -0.00000 0.00000 -0.00000 2.15745 D54 1.12784 -0.00000 -0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 -0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 -0.00000 0.00000 0.00000 -3.06328 D57 -1.07246 0.00000 -0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 -0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 -0.00000 0.00000 0.00000 1.01961 D60 -3.11781 -0.00000 -0.00000 0.00000 -0.00000 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D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D86 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11816 -0.00000 -0.00002 -0.00000 -0.00003 -3.11819 D90 0.02378 -0.00000 -0.00002 -0.00000 -0.00003 0.02375 D91 0.02252 -0.00000 -0.00003 -0.00000 -0.00003 0.02249 D92 -3.11873 -0.00000 -0.00003 -0.00000 -0.00003 -3.11876 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-1.191272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714517 2.562694 2 9 0 -3.569186 -1.142766 1.731906 3 9 0 -7.010345 -1.112176 -1.438201 4 8 0 -0.873560 0.290274 -1.258483 5 7 0 -2.130713 2.040709 0.730752 6 7 0 1.550276 -1.017724 0.229856 7 7 0 -1.823377 2.743141 -0.382139 8 7 0 -3.484782 3.761555 0.751163 9 7 0 8.660963 0.929669 -1.670675 10 6 0 -1.561303 -0.209814 -0.138802 11 6 0 -0.886714 -1.562265 0.256169 12 6 0 -1.438144 0.801589 1.025630 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805310 -2.513695 -0.940744 15 6 0 0.478423 -1.383338 0.866202 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519365 -0.242478 -1.770090 18 6 0 2.652168 -0.968559 1.055224 19 6 0 -5.304170 -1.134882 0.170775 20 6 0 -4.851004 -0.456601 -2.113591 21 6 0 -3.122144 2.659642 1.390310 22 6 0 2.404217 -1.316043 2.361009 23 6 0 -5.722418 -0.899779 -1.130727 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665701 3.762724 -0.326421 26 6 0 5.113804 -0.522457 1.273541 27 6 0 4.033870 -0.212329 -0.863938 28 6 0 6.325759 -0.139191 0.723653 29 6 0 5.240877 0.172566 -1.425722 30 6 0 6.396819 0.211575 -0.633211 31 6 0 7.644693 0.607341 -1.205049 32 1 0 -1.527030 -2.012008 1.020947 33 1 0 -0.380153 1.026612 1.182500 34 1 0 -1.859323 0.401275 1.947619 35 1 0 -0.152185 -2.100510 -1.710757 36 1 0 -1.796840 -2.677958 -1.370253 37 1 0 -0.403920 -3.479710 -0.623570 38 1 0 -1.072263 1.245535 -1.315174 39 1 0 -2.815625 0.095726 -2.522176 40 1 0 -5.989074 -1.482687 0.934832 41 1 0 -5.210880 -0.286109 -3.121964 42 1 0 -3.535534 2.282936 2.315554 43 1 0 3.087328 -1.361056 3.197082 44 1 0 -2.680008 4.529056 -1.089412 45 1 0 5.080888 -0.791453 2.324017 46 1 0 3.135434 -0.244041 -1.469698 47 1 0 7.219368 -0.110083 1.337860 48 1 0 5.294592 0.443756 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611009 4.273456 6.297563 0.000000 5 N 5.075914 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130653 4.811922 7 N 5.930664 4.755766 6.548539 2.772488 1.351441 8 N 7.156475 5.002134 6.401262 4.786121 2.189802 9 N 9.352683 12.862702 15.805476 9.564824 11.111325 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672590 2.969963 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980078 4.400983 5.660117 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959270 3.843805 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140505 5.872913 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641546 11.141223 5.201012 6.619006 25 C 7.072796 5.396002 6.623944 4.017265 2.090255 26 C 4.702403 8.717179 12.437697 6.551351 7.703731 27 C 4.977178 8.087681 11.095683 4.948852 6.754354 28 C 6.077503 9.996683 13.545183 7.479538 8.732922 29 C 6.294682 9.450816 12.318408 6.117856 7.904473 30 C 6.767070 10.331955 13.496384 7.297641 8.827511 31 C 8.191640 11.723466 14.757413 8.524319 10.067792 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270990 3.895893 7.443248 2.596929 2.072904 34 H 3.416330 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944198 6.934367 2.537869 5.198580 36 H 4.784386 3.888627 5.443980 3.110521 5.176052 37 H 3.821412 4.585683 7.064962 3.851811 5.940625 38 H 5.208253 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453891 42 H 5.866805 3.475228 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186079 6.699458 44 H 8.005957 6.396877 7.120180 4.610760 3.131548 45 H 4.433124 8.677431 12.667086 7.032772 7.909920 46 H 4.909746 7.483977 10.182902 4.049955 6.147713 47 H 6.775522 10.845027 14.532565 8.508628 9.613454 48 H 7.118558 9.938800 12.446159 6.288800 8.243834 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613555 10.717761 12.704488 0.000000 10 C 3.235823 2.974532 4.501509 10.399028 0.000000 11 C 2.497226 4.452111 5.944580 10.053885 1.562112 12 C 3.588010 2.428959 3.609080 10.453633 1.547259 13 C 4.676165 3.424826 4.416698 11.841531 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553918 15 C 1.299030 4.887174 6.495394 8.873540 2.558842 16 C 5.525229 4.317760 4.702992 12.939795 2.577683 17 C 5.504730 3.703606 4.731827 12.237001 2.548759 18 C 1.377612 5.989427 7.754263 6.865815 4.444629 19 C 6.855702 5.240295 5.255675 14.236511 3.867899 20 C 6.839810 4.733160 5.278847 13.590114 3.844845 21 C 6.058150 2.198942 1.324473 12.296506 3.606687 22 C 2.315172 6.471042 7.940649 7.774611 4.816445 23 C 7.399810 5.388299 5.502414 14.509310 4.332995 24 C 2.454827 6.710398 8.605261 5.395751 5.557501 25 C 6.398171 1.323693 1.353545 11.752725 4.127464 26 C 3.746105 7.844099 9.620880 4.833157 6.830045 27 C 2.830774 6.578319 8.656237 4.833733 5.641966 28 C 4.880665 8.714300 10.557617 3.511189 7.934391 29 C 4.216428 7.589507 9.682810 3.511438 6.933400 30 C 5.073957 8.604853 10.590793 2.591975 7.984593 31 C 6.468516 9.740800 11.732053 1.163403 9.303493 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481128 2.160950 34 H 4.073037 3.303543 3.919835 11.137669 2.194402 35 H 2.799425 5.293303 7.178513 9.319612 2.833969 36 H 4.064470 5.510480 6.986908 11.066656 2.768336 37 H 3.257084 6.387254 7.988587 10.134651 3.502392 38 H 3.793043 1.917694 4.052204 9.744837 1.934180 39 H 5.279635 3.545859 4.959921 11.538310 2.710563 40 H 7.586500 6.078245 5.814403 15.074207 4.730544 41 H 7.581767 5.306427 5.862091 14.000442 4.714285 42 H 6.411704 3.228129 2.153186 12.902554 4.016871 43 H 3.359291 7.332823 8.684256 7.746476 5.836373 44 H 7.099474 2.103222 2.150451 11.912643 4.961053 45 H 4.111196 8.214957 9.827231 5.633538 7.107917 46 H 2.449448 5.890319 8.050111 5.652385 4.881782 47 H 5.847229 9.636936 11.397922 3.494361 8.904530 48 H 4.844671 7.767353 9.924307 3.495017 7.272359 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583405 7.054603 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688990 8.337942 6.626009 4.732209 27 C 5.223898 5.877196 7.086945 5.359090 4.123815 28 C 7.366373 7.826522 9.445901 7.698092 5.979929 29 C 6.586788 7.142417 8.357148 6.633821 5.509512 30 C 7.548998 8.030350 9.460033 7.706643 6.310262 31 C 8.923411 9.354763 10.760562 9.011841 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766807 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408218 5.626191 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362580 6.835304 8.594920 6.947813 4.863973 46 H 4.570996 5.313909 6.256713 4.578273 3.716737 47 H 8.305869 8.710979 10.422554 8.681292 6.876334 48 H 7.049163 7.596749 8.616390 6.950436 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309085 6.827796 4.543888 4.997725 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809833 1.470284 9.276090 9.178014 25 C 4.912314 4.342184 7.250773 5.585273 5.076636 26 C 9.127105 9.158257 2.511240 10.494063 10.524942 27 C 8.141657 7.607455 2.482774 9.440377 8.975650 28 C 10.326687 10.156568 3.780616 11.685560 11.535629 29 C 9.463136 8.776827 3.762802 10.745057 10.134845 30 C 10.483381 9.991464 4.273868 11.805613 11.364485 31 C 11.830075 11.210604 5.702421 13.137781 12.573777 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803172 7.102697 4.405636 5.371485 43 H 7.581469 8.341007 2.220580 8.923392 9.593665 44 H 5.798613 4.892379 7.953322 6.368241 5.533439 45 H 9.240196 9.540830 2.745885 10.611495 10.883335 46 H 7.392141 6.661575 2.670899 8.643591 8.015172 47 H 11.250883 11.180217 4.655769 12.619481 12.558920 48 H 9.811391 8.868671 4.630109 11.037426 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823627 2.538609 9.812088 0.000000 25 C 2.091004 7.662912 5.632883 7.947039 0.000000 26 C 8.830076 3.025596 11.106151 1.403782 9.024597 27 C 8.033579 3.778126 9.784116 1.403217 7.808599 28 C 9.876273 4.409581 12.213754 2.425957 9.857684 29 C 9.168190 4.960033 11.019564 2.426841 8.752810 30 C 10.034856 5.219181 12.180253 2.803777 9.738278 31 C 11.263774 6.624105 13.452011 4.232348 10.818163 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664014 3.871289 34 H 2.646796 4.614959 5.108078 6.065509 4.137734 35 H 6.410641 4.871330 5.727625 4.901477 6.527761 36 H 6.153626 5.781524 4.316185 6.398550 6.582317 37 H 7.009714 4.634091 5.932931 5.355599 7.593207 38 H 3.677140 5.671148 5.124484 5.635218 3.138936 39 H 4.687767 7.285969 3.372922 7.434891 4.276762 40 H 5.058224 8.515226 2.162735 9.990026 6.336395 41 H 5.779350 9.439992 2.145526 9.850678 5.539499 42 H 1.081145 6.945167 5.175808 8.213260 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471455 44 H 3.136752 8.480561 6.223361 8.508591 1.081491 45 H 8.948274 2.727844 11.342770 2.165836 9.368831 46 H 7.467818 4.044525 8.888557 2.147345 7.142438 47 H 10.706120 5.068220 13.198764 3.408811 10.746304 48 H 9.523154 5.902198 11.179716 3.409988 8.888038 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708894 5.020605 6.821941 6.255254 7.063175 34 H 7.066270 6.558283 8.293718 7.864132 8.652200 35 H 6.255152 4.669624 7.192835 5.859457 7.028250 36 H 7.706675 6.350816 8.763926 7.593289 8.719443 37 H 6.541380 5.516115 7.632997 6.770989 7.737941 38 H 6.935032 5.329313 7.797757 6.404625 7.571086 39 H 8.812801 7.054093 9.703375 8.131135 9.404826 40 H 11.149469 10.262006 12.389700 11.594131 12.599192 41 H 11.223877 9.516802 12.161594 10.598436 11.881930 42 H 9.152435 8.580873 10.278421 9.771192 10.565860 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583571 8.222391 10.304540 9.046133 10.061687 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382979 3.251867 0.000000 34 H 10.015393 2.606353 1.778875 0.000000 35 H 8.269190 3.059450 4.266356 4.749416 0.000000 36 H 9.998152 2.496823 4.716714 4.527014 1.776029 37 H 9.045566 2.473855 4.854832 4.877628 1.774130 38 H 8.740981 4.034335 2.601023 3.460933 3.492713 39 H 10.555322 4.319345 4.530198 4.581150 3.546233 40 H 13.958041 4.494155 6.149627 4.650794 6.438176 41 H 13.028376 5.806305 6.602088 6.116052 5.556433 42 H 11.840597 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667218 5.397808 5.926898 44 H 11.045029 6.969109 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867827 7.052008 6.736326 46 H 4.596554 5.573831 4.583456 6.086221 3.783256 47 H 2.676188 8.956407 7.685631 9.113502 8.221658 48 H 2.676179 8.048935 6.776289 8.410579 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508447 5.357778 4.701719 43 H 6.815415 5.592396 6.667607 8.347274 9.354872 44 H 7.266354 8.338939 3.662966 4.661074 7.154616 45 H 8.031792 6.782191 7.433324 9.307395 11.178180 46 H 5.501015 4.869549 4.466255 6.052955 9.516966 47 H 9.758067 8.562482 8.810643 10.753758 13.285684 48 H 7.826459 7.161952 6.521070 8.117819 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610392 0.000000 44 H 5.807099 4.167826 9.291373 0.000000 45 H 11.654809 9.148479 2.249661 10.009536 0.000000 46 H 8.508390 8.075615 4.798841 7.533023 4.298456 47 H 13.207273 11.061209 4.700574 11.198701 2.451503 48 H 10.550663 10.212783 6.348173 9.066594 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010351878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2434 721. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000455 -0.000003095 -0.000002034 2 9 0.000000300 -0.000002330 -0.000000764 3 9 -0.000000159 0.000001419 -0.000000215 4 8 -0.000000197 0.000001473 0.000000610 5 7 0.000000074 -0.000001085 0.000002917 6 7 0.000000105 -0.000000162 -0.000001376 7 7 -0.000000278 0.000000394 0.000003759 8 7 -0.000000069 -0.000001087 0.000005172 9 7 -0.000000277 0.000002439 -0.000000028 10 6 -0.000000019 0.000000110 0.000000071 11 6 0.000000136 -0.000000401 -0.000001673 12 6 0.000000122 -0.000001363 0.000001315 13 6 -0.000000022 0.000000420 0.000000034 14 6 -0.000000022 0.000001114 -0.000002847 15 6 0.000000216 -0.000001134 -0.000001687 16 6 0.000000096 -0.000000772 -0.000000405 17 6 -0.000000278 0.000001986 0.000000306 18 6 0.000000212 -0.000001209 -0.000001489 19 6 0.000000069 -0.000000485 -0.000000493 20 6 -0.000000282 0.000002352 0.000000271 21 6 0.000000066 -0.000001861 0.000003861 22 6 0.000000403 -0.000002828 -0.000001900 23 6 -0.000000125 0.000001092 -0.000000145 24 6 0.000000084 -0.000000439 -0.000001166 25 6 -0.000000196 0.000000293 0.000005156 26 6 0.000000156 -0.000001366 -0.000001291 27 6 -0.000000126 0.000001206 -0.000000652 28 6 0.000000137 -0.000000620 -0.000000972 29 6 -0.000000253 0.000001986 -0.000000496 30 6 -0.000000136 0.000001033 -0.000000528 31 6 -0.000000168 0.000001819 -0.000000284 32 1 0.000000230 -0.000001346 -0.000002134 33 1 0.000000141 -0.000001501 0.000001440 34 1 0.000000273 -0.000002517 0.000000884 35 1 -0.000000156 0.000002068 -0.000002447 36 1 -0.000000089 0.000001576 -0.000002914 37 1 0.000000070 0.000000719 -0.000004094 38 1 -0.000000265 0.000001514 0.000001845 39 1 -0.000000378 0.000002947 0.000000643 40 1 0.000000204 -0.000001451 -0.000000825 41 1 -0.000000443 0.000003568 0.000000541 42 1 0.000000235 -0.000003061 0.000003460 43 1 0.000000523 -0.000003817 -0.000002016 44 1 -0.000000372 0.000001183 0.000006086 45 1 0.000000376 -0.000002648 -0.000001628 46 1 -0.000000207 0.000001935 -0.000000656 47 1 0.000000208 -0.000001336 -0.000001099 48 1 -0.000000377 0.000003268 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 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= 1.96D-11 DEPred=-1.19D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.41117188D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74909 0.25091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 -0.00000 1.89873 A20 1.87151 0.00000 -0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 -0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 -0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.027299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714509 2.562697 2 9 0 -3.569188 -1.142768 1.731905 3 9 0 -7.010343 -1.112179 -1.438206 4 8 0 -0.873559 0.290275 -1.258480 5 7 0 -2.130716 2.040709 0.730753 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823378 2.743142 -0.382137 8 7 0 -3.484787 3.761554 0.751162 9 7 0 8.660964 0.929662 -1.670679 10 6 0 -1.561303 -0.209814 -0.138800 11 6 0 -0.886714 -1.562264 0.256171 12 6 0 -1.438147 0.801590 1.025632 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805309 -2.513694 -0.940740 15 6 0 0.478424 -1.383335 0.866204 16 6 0 -3.968980 -0.907493 0.461854 17 6 0 -3.519363 -0.242478 -1.770090 18 6 0 2.652168 -0.968556 1.055225 19 6 0 -5.304170 -1.134885 0.170772 20 6 0 -4.851002 -0.456602 -2.113593 21 6 0 -3.122149 2.659641 1.390309 22 6 0 2.404217 -1.316036 2.361011 23 6 0 -5.722417 -0.899782 -1.130731 24 6 0 3.948877 -0.565542 0.491434 25 6 0 -2.665702 3.762725 -0.326421 26 6 0 5.113807 -0.522463 1.273538 27 6 0 4.033868 -0.212323 -0.863937 28 6 0 6.325761 -0.139199 0.723649 29 6 0 5.240876 0.172570 -1.425722 30 6 0 6.396820 0.211572 -0.633214 31 6 0 7.644694 0.607336 -1.205052 32 1 0 -1.527029 -2.012006 1.020950 33 1 0 -0.380156 1.026614 1.182503 34 1 0 -1.859326 0.401276 1.947620 35 1 0 -0.152185 -2.100509 -1.710754 36 1 0 -1.796840 -2.677958 -1.370250 37 1 0 -0.403919 -3.479708 -0.623566 38 1 0 -1.072262 1.245537 -1.315171 39 1 0 -2.815623 0.095728 -2.522175 40 1 0 -5.989074 -1.482691 0.934828 41 1 0 -5.210876 -0.286110 -3.121966 42 1 0 -3.535541 2.282934 2.315551 43 1 0 3.087329 -1.361048 3.197084 44 1 0 -2.680008 4.529057 -1.089411 45 1 0 5.080892 -0.791465 2.324013 46 1 0 3.135431 -0.244030 -1.469695 47 1 0 7.219372 -0.110098 1.337854 48 1 0 5.294589 0.443764 -2.474772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611007 4.273457 6.297563 0.000000 5 N 5.075911 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336731 8.722131 3.130652 4.811924 7 N 5.930660 4.755768 6.548541 2.772488 1.351442 8 N 7.156472 5.002136 6.401262 4.786120 2.189802 9 N 9.352683 12.862705 15.805475 9.564824 11.111331 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672587 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400981 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843807 6.111070 4.205489 1.342025 22 C 1.711993 6.008941 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641548 11.141222 5.201011 6.619009 25 C 7.072793 5.396004 6.623946 4.017266 2.090255 26 C 4.702402 8.717183 12.437698 6.551351 7.703738 27 C 4.977178 8.087682 11.095681 4.948850 6.754354 28 C 6.077503 9.996687 13.545183 7.479538 8.732930 29 C 6.294682 9.450818 12.318405 6.117854 7.904474 30 C 6.767069 10.331957 13.496383 7.297641 8.827515 31 C 8.191640 11.723469 14.757412 8.524319 10.067798 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270985 3.895894 7.443248 2.596929 2.072904 34 H 3.416329 2.313921 6.347230 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537870 5.198580 36 H 4.784387 3.888624 5.443978 3.110522 5.176051 37 H 3.821414 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866804 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186077 6.699457 44 H 8.005953 6.396880 7.120183 4.610761 3.131548 45 H 4.433123 8.677436 12.667088 7.032774 7.909929 46 H 4.909746 7.483976 10.182898 4.049950 6.147708 47 H 6.775522 10.845032 14.532566 8.508630 9.613464 48 H 7.118557 9.938801 12.446155 6.288798 8.243833 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717765 12.704495 0.000000 10 C 3.235823 2.974533 4.501509 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453638 1.547259 13 C 4.676165 3.424827 4.416698 11.841532 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702993 12.939796 2.577683 17 C 5.504729 3.703607 4.731826 12.237000 2.548759 18 C 1.377612 5.989427 7.754264 6.865815 4.444629 19 C 6.855702 5.240297 5.255676 14.236512 3.867899 20 C 6.839809 4.733161 5.278846 13.590112 3.844845 21 C 6.058153 2.198941 1.324473 12.296513 3.606686 22 C 2.315172 6.471040 7.940649 7.774610 4.816445 23 C 7.399809 5.388301 5.502414 14.509309 4.332995 24 C 2.454827 6.710399 8.605265 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752730 4.127465 26 C 3.746104 7.844105 9.620888 4.833157 6.830047 27 C 2.830774 6.578316 8.656236 4.833733 5.641965 28 C 4.880664 8.714306 10.557627 3.511189 7.934393 29 C 4.216428 7.589506 9.682811 3.511438 6.933399 30 C 5.073957 8.604856 10.590799 2.591975 7.984594 31 C 6.468516 9.740804 11.732059 1.163403 9.303495 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968739 2.734495 4.159890 9.481134 2.160950 34 H 4.073040 3.303544 3.919835 11.137675 2.194401 35 H 2.799424 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510481 6.986907 11.066655 2.768336 37 H 3.257082 6.387255 7.988586 10.134648 3.502392 38 H 3.793042 1.917694 4.052203 9.744838 1.934180 39 H 5.279634 3.545859 4.959919 11.538308 2.710563 40 H 7.586500 6.078247 5.814404 15.074208 4.730544 41 H 7.581765 5.306427 5.862089 14.000439 4.714285 42 H 6.411707 3.228129 2.153186 12.902562 4.016870 43 H 3.359291 7.332820 8.684255 7.746476 5.836372 44 H 7.099474 2.103222 2.150451 11.912647 4.961054 45 H 4.111195 8.214965 9.827242 5.633539 7.107920 46 H 2.449448 5.890312 8.050105 5.652385 4.881779 47 H 5.847229 9.636944 11.397934 3.494361 8.904533 48 H 4.844671 7.767350 9.924304 3.495017 7.272358 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585994 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583408 7.054604 5.333733 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688996 8.337943 6.626007 4.732208 27 C 5.223898 5.877197 7.086944 5.359090 4.123814 28 C 7.366372 7.826528 9.445902 7.698090 5.979929 29 C 6.586788 7.142419 8.357147 6.633821 5.509512 30 C 7.548998 8.030355 9.460034 7.706641 6.310261 31 C 8.923411 9.354768 10.760563 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626193 43 H 4.947976 5.465540 7.199426 5.796793 3.498554 44 H 6.490815 4.462022 5.036970 7.289509 6.982585 45 H 6.362580 6.835311 8.594922 6.947809 4.863973 46 H 4.570996 5.313906 6.256710 4.578276 3.716737 47 H 8.305868 8.710986 10.422556 8.681289 6.876334 48 H 7.049163 7.596749 8.616388 6.950437 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309083 6.827799 4.543888 4.997723 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809832 1.470284 9.276091 9.178012 25 C 4.912316 4.342185 7.250774 5.585275 5.076637 26 C 9.127108 9.158257 2.511239 10.494065 10.524942 27 C 8.141656 7.607452 2.482774 9.440376 8.975647 28 C 10.326689 10.156568 3.780616 11.685562 11.535628 29 C 9.463135 8.776824 3.762801 10.745056 10.134842 30 C 10.483382 9.991463 4.273868 11.805613 11.364483 31 C 11.830076 11.210603 5.702421 13.137781 12.573776 32 H 2.737821 3.858825 4.307628 3.969753 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169403 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803169 7.102701 4.405634 5.371482 43 H 7.581470 8.341006 2.220580 8.923394 9.593665 44 H 5.798616 4.892381 7.953321 6.368244 5.533441 45 H 9.240200 9.540831 2.745885 10.611498 10.883336 46 H 7.392140 6.661571 2.670899 8.643589 8.015168 47 H 11.250886 11.180218 4.655769 12.619484 12.558920 48 H 9.811390 8.868667 4.630109 11.037424 10.191866 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823631 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632885 7.947040 0.000000 26 C 8.830084 3.025596 11.106152 1.403782 9.024604 27 C 8.033579 3.778126 9.784114 1.403217 7.808597 28 C 9.876282 4.409581 12.213755 2.425957 9.857691 29 C 9.168192 4.960033 11.019562 2.426841 8.752809 30 C 10.034862 5.219180 12.180252 2.803777 9.738281 31 C 11.263781 6.624105 13.452010 4.232348 10.818168 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664018 3.871289 34 H 2.646797 4.614960 5.108078 6.065513 4.137735 35 H 6.410641 4.871330 5.727622 4.901476 6.527762 36 H 6.153625 5.781524 4.316183 6.398549 6.582318 37 H 7.009714 4.634092 5.932930 5.355597 7.593208 38 H 3.677138 5.671144 5.124485 5.635217 3.138935 39 H 4.687765 7.285967 3.372922 7.434890 4.276761 40 H 5.058225 8.515228 2.162735 9.990027 6.336398 41 H 5.779347 9.439991 2.145526 9.850677 5.539499 42 H 1.081145 6.945169 5.175806 8.213266 3.150622 43 H 7.614984 1.080595 9.826208 2.948836 8.471452 44 H 3.136753 8.480558 6.223363 8.508592 1.081491 45 H 8.948286 2.727844 11.342772 2.165836 9.368840 46 H 7.467814 4.044525 8.888553 2.147345 7.142431 47 H 10.706132 5.068220 13.198765 3.408811 10.746314 48 H 9.523153 5.902198 11.179713 3.409988 8.888034 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708901 5.020607 6.821949 6.255256 7.063181 34 H 7.066277 6.558285 8.293725 7.864135 8.652205 35 H 6.255149 4.669624 7.192833 5.859457 7.028249 36 H 7.706673 6.350816 8.763923 7.593289 8.719442 37 H 6.541376 5.516116 7.632993 6.770990 7.737938 38 H 6.935033 5.329309 7.797758 6.404623 7.571086 39 H 8.812801 7.054090 9.703374 8.131131 9.404823 40 H 11.149472 10.262006 12.389703 11.594131 12.599193 41 H 11.223876 9.516798 12.161593 10.598432 11.881927 42 H 9.152445 8.580875 10.278431 9.771195 10.565867 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583576 8.222387 10.304546 9.046131 10.061690 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382985 3.251866 0.000000 34 H 10.015399 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045564 2.473855 4.854832 4.877627 1.774130 38 H 8.740982 4.034335 2.601022 3.460932 3.492714 39 H 10.555320 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494156 6.149628 4.650795 6.438174 41 H 13.028373 5.806307 6.602088 6.116052 5.556431 42 H 11.840605 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397809 5.926898 44 H 11.045032 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867836 7.052016 6.736322 46 H 4.596554 5.573831 4.583453 6.086219 3.783259 47 H 2.676188 8.956407 7.685640 9.113511 8.221654 48 H 2.676179 8.048935 6.776290 8.410580 6.060066 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712195 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357775 4.701718 43 H 6.815416 5.592397 6.667602 8.347272 9.354875 44 H 7.266356 8.338940 3.662966 4.661074 7.154620 45 H 8.031789 6.782185 7.433327 9.307395 11.178183 46 H 5.501018 4.869553 4.466248 6.052950 9.516965 47 H 9.758064 8.562477 8.810646 10.753758 13.285688 48 H 7.826460 7.161954 6.521067 8.117815 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807100 4.167826 9.291369 0.000000 45 H 11.654809 9.148492 2.249661 10.009544 0.000000 46 H 8.508386 8.075612 4.798840 7.533014 4.298456 47 H 13.207273 11.061222 4.700574 11.198709 2.451503 48 H 10.550658 10.212783 6.348172 9.066589 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010006800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3072 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2822 2624. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000440 -0.000003220 -0.000002112 2 9 0.000000341 -0.000002324 -0.000000684 3 9 -0.000000114 0.000001424 -0.000000201 4 8 -0.000000200 0.000001458 0.000000584 5 7 0.000000173 -0.000001082 0.000002781 6 7 0.000000036 -0.000000326 -0.000001265 7 7 -0.000000165 0.000000474 0.000003696 8 7 0.000000015 -0.000001062 0.000005161 9 7 -0.000000327 0.000002421 -0.000000001 10 6 0.000000060 0.000000045 0.000000113 11 6 0.000000113 -0.000000366 -0.000001644 12 6 0.000000127 -0.000001424 0.000001324 13 6 0.000000018 0.000000440 0.000000007 14 6 -0.000000021 0.000001089 -0.000002851 15 6 0.000000219 -0.000000945 -0.000001735 16 6 0.000000040 -0.000000800 -0.000000420 17 6 -0.000000341 0.000001991 0.000000234 18 6 0.000000189 -0.000001181 -0.000001503 19 6 0.000000013 -0.000000475 -0.000000561 20 6 -0.000000309 0.000002328 0.000000326 21 6 -0.000000105 -0.000001712 0.000003924 22 6 0.000000449 -0.000002774 -0.000001865 23 6 -0.000000108 0.000001114 -0.000000161 24 6 0.000000132 -0.000000455 -0.000001135 25 6 -0.000000277 0.000000072 0.000005272 26 6 0.000000182 -0.000001337 -0.000001333 27 6 -0.000000162 0.000001198 -0.000000703 28 6 0.000000056 -0.000000673 -0.000000816 29 6 -0.000000361 0.000001955 -0.000000527 30 6 -0.000000144 0.000001034 -0.000000512 31 6 0.000000013 0.000001890 -0.000000380 32 1 0.000000235 -0.000001358 -0.000002128 33 1 0.000000107 -0.000001483 0.000001427 34 1 0.000000243 -0.000002499 0.000000909 35 1 -0.000000155 0.000002073 -0.000002446 36 1 -0.000000086 0.000001572 -0.000002915 37 1 0.000000066 0.000000725 -0.000004109 38 1 -0.000000257 0.000001595 0.000001774 39 1 -0.000000364 0.000002942 0.000000659 40 1 0.000000222 -0.000001450 -0.000000812 41 1 -0.000000439 0.000003569 0.000000543 42 1 0.000000213 -0.000003065 0.000003517 43 1 0.000000531 -0.000003811 -0.000002014 44 1 -0.000000370 0.000001163 0.000006093 45 1 0.000000396 -0.000002630 -0.000001611 46 1 -0.000000183 0.000001923 -0.000000652 47 1 0.000000222 -0.000001316 -0.000001090 48 1 -0.000000364 0.000003271 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000035 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= -2.32D-11 DEPred=-1.03D-12 R= 2.26D+01 Trust test= 2.26D+01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.23173813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41871 0.58129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 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 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.486845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562694 2 9 0 -3.569186 -1.142765 1.731907 3 9 0 -7.010346 -1.112174 -1.438200 4 8 0 -0.873559 0.290272 -1.258483 5 7 0 -2.130712 2.040708 0.730751 6 7 0 1.550276 -1.017724 0.229857 7 7 0 -1.823375 2.743140 -0.382141 8 7 0 -3.484779 3.761556 0.751160 9 7 0 8.660961 0.929674 -1.670674 10 6 0 -1.561303 -0.209816 -0.138802 11 6 0 -0.886715 -1.562266 0.256169 12 6 0 -1.438143 0.801589 1.025630 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805311 -2.513697 -0.940742 15 6 0 0.478423 -1.383339 0.866203 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519365 -0.242479 -1.770089 18 6 0 2.652167 -0.968560 1.055224 19 6 0 -5.304170 -1.134881 0.170776 20 6 0 -4.851005 -0.456602 -2.113591 21 6 0 -3.122142 2.659643 1.390308 22 6 0 2.404217 -1.316045 2.361009 23 6 0 -5.722419 -0.899778 -1.130727 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665697 3.762724 -0.326424 26 6 0 5.113804 -0.522460 1.273540 27 6 0 4.033868 -0.212324 -0.863937 28 6 0 6.325758 -0.139193 0.723653 29 6 0 5.240875 0.172572 -1.425720 30 6 0 6.396818 0.211578 -0.633211 31 6 0 7.644691 0.607345 -1.205048 32 1 0 -1.527031 -2.012008 1.020948 33 1 0 -0.380152 1.026611 1.182499 34 1 0 -1.859323 0.401275 1.947618 35 1 0 -0.152186 -2.100513 -1.710756 36 1 0 -1.796842 -2.677960 -1.370252 37 1 0 -0.403922 -3.479712 -0.623568 38 1 0 -1.072262 1.245533 -1.315175 39 1 0 -2.815625 0.095725 -2.522176 40 1 0 -5.989074 -1.482685 0.934833 41 1 0 -5.210880 -0.286110 -3.121963 42 1 0 -3.535532 2.282938 2.315552 43 1 0 3.087328 -1.361059 3.197082 44 1 0 -2.680003 4.529055 -1.089415 45 1 0 5.080889 -0.791460 2.324015 46 1 0 3.135432 -0.244034 -1.469696 47 1 0 7.219368 -0.110088 1.337858 48 1 0 5.294588 0.443765 -2.474770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075916 3.634010 6.201277 2.932833 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811920 7 N 5.930665 4.755766 6.548539 2.772488 1.351442 8 N 7.156476 5.002135 6.401262 4.786121 2.189802 9 N 9.352683 12.862701 15.805475 9.564822 11.111320 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672591 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081852 6.380767 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400982 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959271 3.843806 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140505 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641546 11.141222 5.201011 6.619003 25 C 7.072798 5.396003 6.623945 4.017265 2.090255 26 C 4.702403 8.717179 12.437697 6.551351 7.703731 27 C 4.977178 8.087679 11.095682 4.948849 6.754348 28 C 6.077503 9.996683 13.545182 7.479537 8.732921 29 C 6.294682 9.450815 12.318406 6.117853 7.904466 30 C 6.767070 10.331954 13.496383 7.297640 8.827506 31 C 8.191640 11.723466 14.757412 8.524317 10.067788 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270990 3.895893 7.443248 2.596929 2.072904 34 H 3.416331 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944198 6.934367 2.537869 5.198579 36 H 4.784386 3.888627 5.443981 3.110521 5.176052 37 H 3.821411 4.585683 7.064963 3.851811 5.940625 38 H 5.208253 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866806 3.475228 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699459 44 H 8.005958 6.396878 7.120181 4.610760 3.131548 45 H 4.433124 8.677431 12.667087 7.032773 7.909922 46 H 4.909746 7.483975 10.182900 4.049951 6.147705 47 H 6.775522 10.845027 14.532565 8.508628 9.613454 48 H 7.118558 9.938799 12.446157 6.288797 8.243826 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717755 12.704481 0.000000 10 C 3.235822 2.974532 4.501509 10.399026 0.000000 11 C 2.497226 4.452111 5.944581 10.053885 1.562112 12 C 3.588008 2.428959 3.609080 10.453629 1.547259 13 C 4.676164 3.424826 4.416699 11.841530 1.535095 14 C 3.026058 5.383569 7.029999 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873540 2.558842 16 C 5.525229 4.317760 4.702993 12.939794 2.577683 17 C 5.504729 3.703606 4.731828 12.237000 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444628 19 C 6.855702 5.240296 5.255675 14.236510 3.867899 20 C 6.839809 4.733160 5.278847 13.590112 3.844845 21 C 6.058149 2.198942 1.324473 12.296500 3.606687 22 C 2.315172 6.471042 7.940650 7.774611 4.816445 23 C 7.399809 5.388300 5.502415 14.509309 4.332995 24 C 2.454827 6.710395 8.605258 5.395752 5.557500 25 C 6.398169 1.323693 1.353545 11.752718 4.127464 26 C 3.746104 7.844099 9.620879 4.833157 6.830045 27 C 2.830774 6.578312 8.656230 4.833733 5.641964 28 C 4.880665 8.714298 10.557615 3.511189 7.934390 29 C 4.216428 7.589500 9.682802 3.511438 6.933397 30 C 5.073957 8.604849 10.590788 2.591975 7.984591 31 C 6.468517 9.740795 11.732046 1.163403 9.303492 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968735 2.734495 4.159890 9.481124 2.160950 34 H 4.073036 3.303544 3.919835 11.137666 2.194402 35 H 2.799426 5.293303 7.178513 9.319614 2.833969 36 H 4.064471 5.510480 6.986908 11.066658 2.768336 37 H 3.257085 6.387254 7.988587 10.134654 3.502392 38 H 3.793041 1.917693 4.052203 9.744834 1.934180 39 H 5.279635 3.545859 4.959921 11.538309 2.710563 40 H 7.586500 6.078245 5.814404 15.074206 4.730544 41 H 7.581766 5.306427 5.862091 14.000441 4.714285 42 H 6.411703 3.228129 2.153186 12.902549 4.016871 43 H 3.359291 7.332823 8.684256 7.746476 5.836373 44 H 7.099472 2.103222 2.150451 11.912635 4.961053 45 H 4.111195 8.214959 9.827233 5.633539 7.107918 46 H 2.449448 5.890310 8.050102 5.652385 4.881778 47 H 5.847229 9.636935 11.397922 3.494361 8.904530 48 H 4.844671 7.767344 9.924296 3.495017 7.272356 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583403 7.054603 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688990 8.337942 6.626009 4.732208 27 C 5.223898 5.877192 7.086943 5.359092 4.123814 28 C 7.366373 7.826521 9.445900 7.698093 5.979929 29 C 6.586788 7.142413 8.357147 6.633823 5.509512 30 C 7.548998 8.030348 9.460032 7.706644 6.310261 31 C 8.923411 9.354760 10.760561 9.011842 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408218 5.626192 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835305 8.594920 6.947812 4.863973 46 H 4.570996 5.313903 6.256711 4.578276 3.716737 47 H 8.305869 8.710979 10.422554 8.681292 6.876334 48 H 7.049163 7.596744 8.616388 6.950439 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782010 4.309085 6.827795 4.543888 4.997725 22 C 6.662682 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912314 4.342185 7.250772 5.585274 5.076637 26 C 9.127105 9.158257 2.511239 10.494062 10.524942 27 C 8.141655 7.607453 2.482774 9.440376 8.975648 28 C 10.326686 10.156567 3.780616 11.685560 11.535628 29 C 9.463134 8.776825 3.762801 10.745055 10.134844 30 C 10.483380 9.991463 4.273868 11.805612 11.364484 31 C 11.830074 11.210603 5.702421 13.137780 12.573776 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994358 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636828 4.296965 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803172 7.102696 4.405636 5.371485 43 H 7.581469 8.341007 2.220580 8.923393 9.593665 44 H 5.798614 4.892380 7.953320 6.368242 5.533439 45 H 9.240197 9.540830 2.745885 10.611496 10.883335 46 H 7.392140 6.661573 2.670899 8.643589 8.015170 47 H 11.250883 11.180217 4.655769 12.619481 12.558920 48 H 9.811389 8.868668 4.630109 11.037424 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078045 8.854812 0.000000 24 C 7.823624 2.538608 9.812087 0.000000 25 C 2.091004 7.662912 5.632883 7.947036 0.000000 26 C 8.830075 3.025596 11.106151 1.403782 9.024596 27 C 8.033573 3.778126 9.784114 1.403217 7.808592 28 C 9.876271 4.409581 12.213754 2.425957 9.857682 29 C 9.168184 4.960033 11.019563 2.426841 8.752802 30 C 10.034852 5.219181 12.180252 2.803777 9.738272 31 C 11.263769 6.624105 13.452010 4.232348 10.818157 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664012 3.871290 34 H 2.646797 4.614959 5.108078 6.065507 4.137734 35 H 6.410641 4.871330 5.727625 4.901478 6.527761 36 H 6.153626 5.781523 4.316185 6.398551 6.582317 37 H 7.009714 4.634091 5.932932 5.355600 7.593208 38 H 3.677139 5.671148 5.124484 5.635216 3.138935 39 H 4.687767 7.285969 3.372922 7.434891 4.276762 40 H 5.058225 8.515226 2.162735 9.990025 6.336396 41 H 5.779349 9.439992 2.145526 9.850678 5.539499 42 H 1.081145 6.945168 5.175808 8.213258 3.150622 43 H 7.614985 1.080595 9.826207 2.948836 8.471455 44 H 3.136752 8.480561 6.223361 8.508587 1.081491 45 H 8.948276 2.727844 11.342770 2.165836 9.368833 46 H 7.467810 4.044525 8.888555 2.147345 7.142428 47 H 10.706120 5.068220 13.198764 3.408811 10.746303 48 H 9.523145 5.902198 11.179714 3.409988 8.888027 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708893 5.020600 6.821940 6.255249 7.063172 34 H 7.066270 6.558280 8.293717 7.864129 8.652197 35 H 6.255152 4.669626 7.192835 5.859460 7.028252 36 H 7.706675 6.350818 8.763926 7.593291 8.719445 37 H 6.541380 5.516119 7.632998 6.770993 7.737943 38 H 6.935032 5.329308 7.797755 6.404621 7.571083 39 H 8.812801 7.054091 9.703375 8.131133 9.404824 40 H 11.149469 10.262005 12.389700 11.594130 12.599191 41 H 11.223877 9.516800 12.161594 10.598434 11.881929 42 H 9.152435 8.580868 10.278419 9.771186 10.565856 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583569 8.222383 10.304538 9.046124 10.061681 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382975 3.251867 0.000000 34 H 10.015391 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045569 2.473855 4.854832 4.877628 1.774130 38 H 8.740978 4.034335 2.601023 3.460932 3.492713 39 H 10.555321 4.319345 4.530198 4.581150 3.546233 40 H 13.958040 4.494155 6.149627 4.650794 6.438176 41 H 13.028374 5.806305 6.602088 6.116052 5.556433 42 H 11.840593 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667218 5.397808 5.926898 44 H 11.045022 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867829 7.052009 6.736325 46 H 4.596554 5.573831 4.583449 6.086216 3.783259 47 H 2.676188 8.956407 7.685631 9.113502 8.221658 48 H 2.676179 8.048935 6.776283 8.410575 6.060068 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357777 4.701719 43 H 6.815415 5.592395 6.667606 8.347274 9.354873 44 H 7.266354 8.338939 3.662965 4.661074 7.154617 45 H 8.031791 6.782190 7.433325 9.307395 11.178180 46 H 5.501018 4.869554 4.466248 6.052952 9.516965 47 H 9.758067 8.562483 8.810643 10.753758 13.285684 48 H 7.826462 7.161958 6.521064 8.117817 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610393 0.000000 44 H 5.807099 4.167826 9.291373 0.000000 45 H 11.654809 9.148481 2.249661 10.009538 0.000000 46 H 8.508388 8.075608 4.798840 7.533012 4.298456 47 H 13.207273 11.061209 4.700574 11.198699 2.451503 48 H 10.550661 10.212775 6.348173 9.066582 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010949194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2498 988. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000472 -0.000003128 -0.000002114 2 9 0.000000290 -0.000002314 -0.000000809 3 9 -0.000000202 0.000001409 -0.000000230 4 8 -0.000000209 0.000001495 0.000000608 5 7 -0.000000103 -0.000000945 0.000003007 6 7 0.000000077 -0.000000232 -0.000001405 7 7 -0.000000164 0.000000284 0.000003823 8 7 -0.000000120 -0.000001142 0.000005337 9 7 -0.000000288 0.000002430 -0.000000024 10 6 -0.000000055 0.000000079 0.000000089 11 6 0.000000107 -0.000000392 -0.000001683 12 6 0.000000095 -0.000001314 0.000001312 13 6 -0.000000102 0.000000398 0.000000007 14 6 -0.000000027 0.000001098 -0.000002854 15 6 0.000000145 -0.000001086 -0.000001628 16 6 0.000000173 -0.000000760 -0.000000437 17 6 -0.000000192 0.000001984 0.000000410 18 6 0.000000222 -0.000001202 -0.000001441 19 6 0.000000109 -0.000000487 -0.000000459 20 6 -0.000000273 0.000002362 0.000000235 21 6 0.000000191 -0.000001985 0.000003814 22 6 0.000000385 -0.000002821 -0.000001831 23 6 -0.000000140 0.000001090 -0.000000121 24 6 0.000000086 -0.000000438 -0.000001184 25 6 -0.000000194 0.000000312 0.000005043 26 6 0.000000241 -0.000001352 -0.000001260 27 6 -0.000000085 0.000001239 -0.000000765 28 6 0.000000144 -0.000000592 -0.000001082 29 6 -0.000000140 0.000001979 -0.000000407 30 6 -0.000000109 0.000001054 -0.000000591 31 6 -0.000000309 0.000001781 -0.000000217 32 1 0.000000253 -0.000001346 -0.000002138 33 1 0.000000124 -0.000001499 0.000001437 34 1 0.000000282 -0.000002498 0.000000864 35 1 -0.000000158 0.000002068 -0.000002444 36 1 -0.000000071 0.000001578 -0.000002907 37 1 0.000000070 0.000000720 -0.000004102 38 1 -0.000000243 0.000001526 0.000001793 39 1 -0.000000387 0.000002945 0.000000647 40 1 0.000000199 -0.000001455 -0.000000824 41 1 -0.000000458 0.000003571 0.000000523 42 1 0.000000251 -0.000003010 0.000003391 43 1 0.000000537 -0.000003810 -0.000002012 44 1 -0.000000376 0.000001214 0.000006062 45 1 0.000000371 -0.000002651 -0.000001599 46 1 -0.000000220 0.000001929 -0.000000653 47 1 0.000000192 -0.000001339 -0.000001085 48 1 -0.000000395 0.000003256 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000021 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= -7.73D-12 DEPred=-1.49D-12 R= 5.20D+00 Trust test= 5.20D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.28765672D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84649 0.15351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 -0.00000 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0.00000 1.92709 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 -0.00000 -0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 -0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 -0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 0.00000 -0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 0.00000 -0.00000 0.00000 0.00000 2.07394 A74 2.09836 0.00000 -0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D2 3.12091 -0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 0.00000 -0.00000 0.00000 0.00000 3.14025 D5 -2.80458 -0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11390 0.00000 0.00000 -0.00000 -0.00000 3.11390 D9 -0.00125 -0.00000 0.00000 -0.00000 0.00000 -0.00125 D10 -0.98135 -0.00000 -0.00000 -0.00000 -0.00000 -0.98135 D11 1.10579 -0.00000 -0.00000 -0.00000 -0.00000 1.10579 D12 -3.11957 -0.00000 -0.00000 -0.00000 -0.00000 -3.11957 D13 2.12754 -0.00000 -0.00000 -0.00000 -0.00000 2.12754 D14 -2.06851 -0.00000 -0.00000 -0.00000 -0.00000 -2.06851 D15 -0.01068 -0.00000 -0.00000 -0.00000 -0.00000 -0.01069 D16 -0.00375 0.00000 -0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 0.00000 -0.00000 0.00000 0.00000 -3.11536 D19 0.03307 -0.00000 -0.00000 0.00000 0.00000 0.03307 D20 -0.00831 0.00000 0.00000 -0.00000 0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 0.00000 0.00000 -3.12054 D22 0.00542 -0.00000 -0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 -0.00000 -0.00000 -0.00000 -0.00000 -3.13698 D24 0.00593 -0.00000 -0.00000 0.00000 -0.00000 0.00593 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 0.00000 -0.00000 -0.00000 -0.00000 -0.92419 D31 1.24686 -0.00000 -0.00000 -0.00000 -0.00000 1.24686 D32 -2.98856 0.00000 -0.00000 -0.00000 -0.00000 -2.98856 D33 -2.99430 -0.00000 -0.00000 -0.00000 -0.00000 -2.99430 D34 -0.82325 -0.00000 -0.00000 -0.00000 -0.00000 -0.82325 D35 1.22451 -0.00000 -0.00000 -0.00000 -0.00000 1.22451 D36 1.17201 -0.00000 -0.00000 -0.00000 -0.00000 1.17201 D37 -2.94013 -0.00000 -0.00000 -0.00000 -0.00000 -2.94013 D38 -0.89236 -0.00000 -0.00000 -0.00000 -0.00000 -0.89236 D39 1.15754 0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 0.00000 0.00000 -3.07496 D43 1.12360 0.00000 -0.00000 0.00000 0.00000 1.12360 D44 -0.97643 0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 -0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13008 -0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 -0.00000 -0.00000 -0.00000 -0.00000 -3.09928 D49 0.04732 -0.00000 -0.00000 -0.00000 -0.00000 0.04731 D50 1.12370 -0.00000 -0.00000 -0.00000 -0.00000 1.12370 D51 -2.01290 -0.00000 -0.00000 -0.00000 -0.00000 -2.01290 D52 -0.98915 -0.00000 -0.00000 -0.00000 -0.00000 -0.98915 D53 2.15745 0.00000 -0.00000 -0.00000 -0.00000 2.15745 D54 1.12784 0.00000 -0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 -0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 -0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07246 -0.00000 -0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 -0.00000 -0.00000 -0.00000 -0.00000 3.10748 D59 1.01961 -0.00000 -0.00000 -0.00000 -0.00000 1.01961 D60 -3.11781 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 0.00000 0.00000 0.00000 0.00000 -3.11819 D90 0.02375 0.00000 0.00000 0.00000 0.00000 0.02375 D91 0.02249 0.00000 0.00000 0.00000 0.00000 0.02249 D92 -3.11875 0.00000 0.00000 -0.00000 0.00000 -3.11875 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.179288D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562696 2 9 0 -3.569187 -1.142769 1.731905 3 9 0 -7.010343 -1.112179 -1.438206 4 8 0 -0.873559 0.290276 -1.258480 5 7 0 -2.130716 2.040709 0.730754 6 7 0 1.550277 -1.017723 0.229857 7 7 0 -1.823379 2.743143 -0.382137 8 7 0 -3.484787 3.761554 0.751163 9 7 0 8.660965 0.929662 -1.670679 10 6 0 -1.561303 -0.209813 -0.138801 11 6 0 -0.886714 -1.562264 0.256170 12 6 0 -1.438147 0.801590 1.025632 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805309 -2.513693 -0.940742 15 6 0 0.478424 -1.383335 0.866204 16 6 0 -3.968980 -0.907493 0.461854 17 6 0 -3.519363 -0.242477 -1.770090 18 6 0 2.652168 -0.968557 1.055224 19 6 0 -5.304170 -1.134885 0.170772 20 6 0 -4.851002 -0.456602 -2.113593 21 6 0 -3.122149 2.659641 1.390310 22 6 0 2.404217 -1.316037 2.361010 23 6 0 -5.722417 -0.899781 -1.130731 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665703 3.762725 -0.326420 26 6 0 5.113806 -0.522460 1.273539 27 6 0 4.033870 -0.212327 -0.863938 28 6 0 6.325760 -0.139195 0.723651 29 6 0 5.240877 0.172566 -1.425723 30 6 0 6.396821 0.211572 -0.633213 31 6 0 7.644694 0.607335 -1.205052 32 1 0 -1.527029 -2.012007 1.020949 33 1 0 -0.380156 1.026614 1.182504 34 1 0 -1.859326 0.401275 1.947620 35 1 0 -0.152185 -2.100508 -1.710755 36 1 0 -1.796840 -2.677958 -1.370251 37 1 0 -0.403918 -3.479708 -0.623568 38 1 0 -1.072263 1.245537 -1.315171 39 1 0 -2.815624 0.095729 -2.522175 40 1 0 -5.989074 -1.482691 0.934828 41 1 0 -5.210877 -0.286109 -3.121965 42 1 0 -3.535540 2.282933 2.315553 43 1 0 3.087328 -1.361049 3.197083 44 1 0 -2.680008 4.529057 -1.089410 45 1 0 5.080891 -0.791457 2.324015 46 1 0 3.135433 -0.244037 -1.469697 47 1 0 7.219371 -0.110091 1.337856 48 1 0 5.294591 0.443757 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273457 6.297563 0.000000 5 N 5.075912 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811924 7 N 5.930661 4.755768 6.548541 2.772488 1.351441 8 N 7.156473 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862704 15.805475 9.564825 11.111331 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672588 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916176 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959269 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141222 5.201011 6.619009 25 C 7.072794 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717182 12.437698 6.551351 7.703736 27 C 4.977178 8.087682 11.095682 4.948851 6.754357 28 C 6.077503 9.996686 13.545183 7.479538 8.732928 29 C 6.294682 9.450818 12.318406 6.117856 7.904476 30 C 6.767070 10.331957 13.496383 7.297642 8.827516 31 C 8.191640 11.723469 14.757412 8.524320 10.067798 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270986 3.895894 7.443248 2.596929 2.072904 34 H 3.416329 2.313921 6.347230 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537870 5.198580 36 H 4.784387 3.888624 5.443979 3.110522 5.176052 37 H 3.821414 4.585681 7.064961 3.851812 5.940625 38 H 5.208250 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866804 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186077 6.699458 44 H 8.005954 6.396879 7.120183 4.610760 3.131548 45 H 4.433124 8.677434 12.667087 7.032773 7.909925 46 H 4.909746 7.483977 10.182900 4.049954 6.147713 47 H 6.775522 10.845030 14.532565 8.508629 9.613461 48 H 7.118558 9.938802 12.446157 6.288800 8.243837 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717766 12.704496 0.000000 10 C 3.235824 2.974533 4.501509 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453638 1.547259 13 C 4.676165 3.424827 4.416698 11.841532 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887173 6.495395 8.873540 2.558842 16 C 5.525230 4.317761 4.702993 12.939796 2.577683 17 C 5.504729 3.703607 4.731826 12.237001 2.548759 18 C 1.377612 5.989427 7.754265 6.865815 4.444629 19 C 6.855702 5.240297 5.255675 14.236512 3.867899 20 C 6.839809 4.733161 5.278845 13.590112 3.844845 21 C 6.058153 2.198942 1.324473 12.296514 3.606686 22 C 2.315172 6.471040 7.940649 7.774610 4.816445 23 C 7.399810 5.388301 5.502414 14.509310 4.332995 24 C 2.454827 6.710400 8.605265 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752731 4.127464 26 C 3.746104 7.844103 9.620886 4.833157 6.830046 27 C 2.830774 6.578320 8.656239 4.833733 5.641967 28 C 4.880665 8.714305 10.557625 3.511189 7.934392 29 C 4.216428 7.589509 9.682814 3.511438 6.933401 30 C 5.073957 8.604857 10.590800 2.591975 7.984594 31 C 6.468516 9.740804 11.732060 1.163403 9.303495 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968740 2.734495 4.159890 9.481134 2.160950 34 H 4.073040 3.303544 3.919835 11.137675 2.194402 35 H 2.799424 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510481 6.986907 11.066655 2.768336 37 H 3.257082 6.387255 7.988586 10.134648 3.502392 38 H 3.793042 1.917694 4.052203 9.744839 1.934180 39 H 5.279634 3.545859 4.959919 11.538309 2.710563 40 H 7.586500 6.078247 5.814404 15.074208 4.730544 41 H 7.581766 5.306427 5.862089 14.000440 4.714285 42 H 6.411707 3.228129 2.153186 12.902563 4.016870 43 H 3.359291 7.332820 8.684255 7.746476 5.836372 44 H 7.099475 2.103222 2.150451 11.912649 4.961054 45 H 4.111195 8.214961 9.827238 5.633539 7.107919 46 H 2.449448 5.890318 8.050111 5.652385 4.881781 47 H 5.847229 9.636941 11.397931 3.494361 8.904532 48 H 4.844671 7.767355 9.924310 3.495017 7.272359 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829558 20 C 4.749090 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583408 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688994 8.337943 6.626008 4.732208 27 C 5.223898 5.877199 7.086945 5.359089 4.123815 28 C 7.366373 7.826527 9.445902 7.698090 5.979929 29 C 6.586788 7.142421 8.357148 6.633820 5.509512 30 C 7.548998 8.030355 9.460034 7.706641 6.310261 31 C 8.923411 9.354768 10.760563 9.011839 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626193 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982585 45 H 6.362580 6.835309 8.594921 6.947811 4.863973 46 H 4.570996 5.313910 6.256712 4.578273 3.716737 47 H 8.305869 8.710984 10.422556 8.681290 6.876334 48 H 7.049163 7.596752 8.616390 6.950435 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827799 4.543888 4.997723 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809832 1.470284 9.276091 9.178013 25 C 4.912315 4.342185 7.250774 5.585275 5.076637 26 C 9.127107 9.158257 2.511239 10.494064 10.524942 27 C 8.141657 7.607453 2.482774 9.440377 8.975648 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463136 8.776826 3.762801 10.745057 10.134844 30 C 10.483382 9.991464 4.273868 11.805614 11.364484 31 C 11.830077 11.210604 5.702421 13.137782 12.573776 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749144 34 H 2.893270 4.122076 4.798582 4.169403 5.116593 35 H 4.550982 3.846257 4.098336 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803169 7.102701 4.405635 5.371482 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798615 4.892380 7.953322 6.368243 5.533440 45 H 9.240198 9.540830 2.745885 10.611497 10.883335 46 H 7.392141 6.661573 2.670899 8.643590 8.015169 47 H 11.250885 11.180217 4.655769 12.619483 12.558920 48 H 9.811392 8.868669 4.630109 11.037425 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823631 2.538608 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947041 0.000000 26 C 8.830082 3.025596 11.106152 1.403782 9.024602 27 C 8.033582 3.778126 9.784115 1.403217 7.808600 28 C 9.876280 4.409581 12.213754 2.425957 9.857690 29 C 9.168195 4.960033 11.019563 2.426841 8.752812 30 C 10.034863 5.219181 12.180252 2.803777 9.738282 31 C 11.263782 6.624105 13.452011 4.232348 10.818169 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664018 3.871289 34 H 2.646796 4.614960 5.108078 6.065513 4.137734 35 H 6.410640 4.871331 5.727622 4.901476 6.527761 36 H 6.153625 5.781524 4.316183 6.398549 6.582318 37 H 7.009714 4.634092 5.932930 5.355597 7.593208 38 H 3.677139 5.671145 5.124485 5.635218 3.138935 39 H 4.687765 7.285968 3.372922 7.434890 4.276761 40 H 5.058225 8.515228 2.162735 9.990027 6.336398 41 H 5.779348 9.439991 2.145526 9.850677 5.539499 42 H 1.081145 6.945169 5.175806 8.213266 3.150622 43 H 7.614985 1.080595 9.826208 2.948837 8.471453 44 H 3.136752 8.480559 6.223363 8.508592 1.081491 45 H 8.948282 2.727844 11.342771 2.165836 9.368836 46 H 7.467819 4.044525 8.888555 2.147345 7.142437 47 H 10.706129 5.068220 13.198765 3.408811 10.746311 48 H 9.523157 5.902198 11.179714 3.409988 8.888040 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708899 5.020609 6.821947 6.255258 7.063181 34 H 7.066275 6.558287 8.293724 7.864136 8.652205 35 H 6.255151 4.669623 7.192834 5.859457 7.028249 36 H 7.706674 6.350815 8.763924 7.593288 8.719442 37 H 6.541377 5.516114 7.632994 6.770988 7.737938 38 H 6.935033 5.329312 7.797758 6.404626 7.571087 39 H 8.812801 7.054091 9.703374 8.131133 9.404824 40 H 11.149471 10.262007 12.389702 11.594131 12.599193 41 H 11.223876 9.516799 12.161593 10.598434 11.881928 42 H 9.152443 8.580877 10.278429 9.771198 10.565867 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583574 8.222391 10.304545 9.046135 10.061691 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382985 3.251866 0.000000 34 H 10.015399 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045563 2.473855 4.854832 4.877628 1.774130 38 H 8.740982 4.034335 2.601023 3.460932 3.492714 39 H 10.555321 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494155 6.149628 4.650795 6.438174 41 H 13.028374 5.806306 6.602088 6.116052 5.556431 42 H 11.840605 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397809 5.926898 44 H 11.045034 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867832 7.052014 6.736324 46 H 4.596554 5.573831 4.583458 6.086223 3.783256 47 H 2.676188 8.956407 7.685638 9.113509 8.221656 48 H 2.676179 8.048935 6.776293 8.410583 6.060064 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357775 4.701718 43 H 6.815416 5.592396 6.667603 8.347273 9.354874 44 H 7.266355 8.338940 3.662966 4.661074 7.154619 45 H 8.031790 6.782187 7.433325 9.307395 11.178182 46 H 5.501016 4.869549 4.466253 6.052952 9.516966 47 H 9.758065 8.562479 8.810645 10.753758 13.285687 48 H 7.826459 7.161951 6.521070 8.117817 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807099 4.167826 9.291370 0.000000 45 H 11.654809 9.148488 2.249661 10.009540 0.000000 46 H 8.508387 8.075616 4.798841 7.533021 4.298456 47 H 13.207273 11.061219 4.700574 11.198706 2.451503 48 H 10.550660 10.212787 6.348173 9.066595 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009668313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003130 -0.000002147 2 9 0.000000300 -0.000002313 -0.000000782 3 9 -0.000000195 0.000001415 -0.000000224 4 8 -0.000000197 0.000001503 0.000000597 5 7 -0.000000098 -0.000000954 0.000003013 6 7 0.000000060 -0.000000224 -0.000001407 7 7 -0.000000171 0.000000260 0.000003815 8 7 -0.000000112 -0.000001114 0.000005341 9 7 -0.000000309 0.000002429 -0.000000013 10 6 -0.000000058 0.000000064 0.000000112 11 6 0.000000100 -0.000000367 -0.000001678 12 6 0.000000095 -0.000001305 0.000001311 13 6 -0.000000112 0.000000401 -0.000000024 14 6 -0.000000023 0.000001090 -0.000002861 15 6 0.000000161 -0.000001095 -0.000001608 16 6 0.000000161 -0.000000756 -0.000000454 17 6 -0.000000184 0.000001980 0.000000426 18 6 0.000000217 -0.000001204 -0.000001412 19 6 0.000000105 -0.000000483 -0.000000459 20 6 -0.000000283 0.000002357 0.000000235 21 6 0.000000221 -0.000002002 0.000003789 22 6 0.000000390 -0.000002832 -0.000001833 23 6 -0.000000136 0.000001092 -0.000000126 24 6 0.000000094 -0.000000444 -0.000001183 25 6 -0.000000211 0.000000323 0.000005040 26 6 0.000000246 -0.000001353 -0.000001258 27 6 -0.000000106 0.000001240 -0.000000794 28 6 0.000000118 -0.000000608 -0.000001028 29 6 -0.000000185 0.000001971 -0.000000412 30 6 -0.000000120 0.000001056 -0.000000583 31 6 -0.000000212 0.000001809 -0.000000262 32 1 0.000000257 -0.000001350 -0.000002135 33 1 0.000000119 -0.000001504 0.000001432 34 1 0.000000285 -0.000002498 0.000000860 35 1 -0.000000159 0.000002068 -0.000002440 36 1 -0.000000071 0.000001576 -0.000002908 37 1 0.000000069 0.000000721 -0.000004103 38 1 -0.000000244 0.000001526 0.000001799 39 1 -0.000000389 0.000002939 0.000000642 40 1 0.000000198 -0.000001452 -0.000000825 41 1 -0.000000460 0.000003570 0.000000521 42 1 0.000000240 -0.000003005 0.000003413 43 1 0.000000542 -0.000003810 -0.000002016 44 1 -0.000000380 0.000001206 0.000006065 45 1 0.000000374 -0.000002651 -0.000001598 46 1 -0.000000214 0.000001926 -0.000000642 47 1 0.000000196 -0.000001335 -0.000001080 48 1 -0.000000395 0.000003265 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000019 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 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.33145174D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930385D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 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2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000028 0.000004 NO Predicted change in Energy=-1.668801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714524 2.562698 2 9 0 -3.569185 -1.142754 1.731913 3 9 0 -7.010348 -1.112175 -1.438191 4 8 0 -0.873559 0.290260 -1.258489 5 7 0 -2.130705 2.040710 0.730738 6 7 0 1.550274 -1.017726 0.229861 7 7 0 -1.823369 2.743134 -0.382159 8 7 0 -3.484767 3.761562 0.751141 9 7 0 8.660952 0.929698 -1.670668 10 6 0 -1.561302 -0.209820 -0.138804 11 6 0 -0.886716 -1.562270 0.256174 12 6 0 -1.438139 0.801591 1.025622 13 6 0 -3.038211 -0.457606 -0.476236 14 6 0 -0.805314 -2.513706 -0.940734 15 6 0 0.478422 -1.383342 0.866207 16 6 0 -3.968980 -0.907486 0.461860 17 6 0 -3.519365 -0.242489 -1.770089 18 6 0 2.652166 -0.968564 1.055227 19 6 0 -5.304171 -1.134876 0.170783 20 6 0 -4.851006 -0.456611 -2.113588 21 6 0 -3.122132 2.659651 1.390294 22 6 0 2.404217 -1.316051 2.361012 23 6 0 -5.722420 -0.899780 -1.130720 24 6 0 3.948874 -0.565544 0.491438 25 6 0 -2.665688 3.762722 -0.326446 26 6 0 5.113811 -0.522503 1.273532 27 6 0 4.033855 -0.212279 -0.863922 28 6 0 6.325763 -0.139229 0.723645 29 6 0 5.240861 0.172624 -1.425705 30 6 0 6.396812 0.211589 -0.633206 31 6 0 7.644684 0.607363 -1.205043 32 1 0 -1.527033 -2.012007 1.020954 33 1 0 -0.380147 1.026612 1.182489 34 1 0 -1.859318 0.401283 1.947613 35 1 0 -0.152187 -2.100526 -1.710748 36 1 0 -1.796844 -2.677968 -1.370243 37 1 0 -0.403926 -3.479720 -0.623555 38 1 0 -1.072260 1.245522 -1.315185 39 1 0 -2.815626 0.095709 -2.522178 40 1 0 -5.989075 -1.482674 0.934843 41 1 0 -5.210882 -0.286124 -3.121961 42 1 0 -3.535520 2.282953 2.315541 43 1 0 3.087328 -1.361063 3.197085 44 1 0 -2.679994 4.529048 -1.089441 45 1 0 5.080905 -0.791543 2.323997 46 1 0 3.135412 -0.243957 -1.469672 47 1 0 7.219381 -0.110157 1.337842 48 1 0 5.294566 0.443855 -2.474746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611014 4.273456 6.297563 0.000000 5 N 5.075923 3.634009 6.201278 2.932833 0.000000 6 N 2.562360 5.336727 8.722131 3.130651 4.811914 7 N 5.930672 4.755765 6.548539 2.772487 1.351441 8 N 7.156483 5.002135 6.401265 4.786121 2.189802 9 N 9.352683 12.862693 15.805472 9.564814 11.111299 10 C 3.861518 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672597 2.969963 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081854 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612959 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400984 5.660113 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959278 3.843806 6.111074 4.205490 1.342024 22 C 1.711993 6.008938 10.154287 5.140509 5.872917 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641542 11.141221 5.201010 6.618996 25 C 7.072805 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717182 12.437700 6.551360 7.703746 27 C 4.977178 8.087668 11.095676 4.948832 6.754310 28 C 6.077503 9.996683 13.545185 7.479543 8.732929 29 C 6.294681 9.450803 12.318400 6.117837 7.904427 30 C 6.767069 10.331948 13.496381 7.297634 8.827490 31 C 8.191640 11.723459 14.757409 8.524311 10.067768 32 H 2.767164 2.330547 6.076499 3.305045 4.107696 33 H 3.270999 3.895893 7.443248 2.596929 2.072904 34 H 3.416337 2.313920 6.347231 3.356059 2.059650 35 H 4.384974 4.944200 6.934370 2.537868 5.198579 36 H 4.784383 3.888630 5.443983 3.110519 5.176052 37 H 3.821406 4.585685 7.064964 3.851810 5.940625 38 H 5.208259 4.606876 6.390208 0.977354 2.436890 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866812 3.475230 6.139366 4.881655 2.131617 43 H 2.446111 6.819352 11.113541 6.186083 6.699463 44 H 8.005966 6.396877 7.120181 4.610760 3.131548 45 H 4.433124 8.677441 12.667093 7.032790 7.909959 46 H 4.909745 7.483957 10.182889 4.049918 6.147642 47 H 6.775522 10.845031 14.532569 8.508639 9.613475 48 H 7.118557 9.938782 12.446147 6.288771 8.243769 6 7 8 9 10 6 N 0.000000 7 N 5.089215 0.000000 8 N 6.961678 2.254286 0.000000 9 N 7.613555 10.717733 12.704452 0.000000 10 C 3.235820 2.974532 4.501510 10.399018 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588002 2.428959 3.609080 10.453613 1.547259 13 C 4.676163 3.424825 4.416700 11.841524 1.535095 14 C 3.026060 5.383568 7.029999 10.099506 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525227 4.317759 4.702994 12.939788 2.577683 17 C 5.504728 3.703606 4.731830 12.236995 2.548759 18 C 1.377612 5.989424 7.754258 6.865815 4.444628 19 C 6.855701 5.240294 5.255677 14.236505 3.867899 20 C 6.839809 4.733159 5.278850 13.590108 3.844845 21 C 6.058142 2.198941 1.324473 12.296475 3.606688 22 C 2.315172 6.471047 7.940653 7.774610 4.816447 23 C 7.399809 5.388299 5.502417 14.509305 4.332995 24 C 2.454827 6.710389 8.605249 5.395751 5.557498 25 C 6.398163 1.323693 1.353545 11.752691 4.127464 26 C 3.746104 7.844117 9.620897 4.833157 6.830051 27 C 2.830774 6.578270 8.656184 4.833733 5.641948 28 C 4.880664 8.714309 10.557625 3.511189 7.934393 29 C 4.216428 7.589457 9.682754 3.511438 6.933382 30 C 5.073957 8.604832 10.590767 2.591975 7.984585 31 C 6.468516 9.740774 11.732021 1.163403 9.303485 32 H 3.329300 4.966680 6.102428 10.940452 2.143384 33 H 2.968727 2.734496 4.159890 9.481106 2.160950 34 H 4.073030 3.303543 3.919835 11.137650 2.194401 35 H 2.799427 5.293302 7.178514 9.319619 2.833969 36 H 4.064472 5.510478 6.986909 11.066662 2.768335 37 H 3.257089 6.387253 7.988587 10.134665 3.502392 38 H 3.793039 1.917693 4.052203 9.744820 1.934180 39 H 5.279634 3.545859 4.959924 11.538304 2.710562 40 H 7.586498 6.078244 5.814405 15.074200 4.730544 41 H 7.581766 5.306427 5.862095 14.000438 4.714285 42 H 6.411696 3.228129 2.153186 12.902523 4.016873 43 H 3.359291 7.332828 8.684260 7.746476 5.836376 44 H 7.099467 2.103222 2.150451 11.912607 4.961053 45 H 4.111195 8.215000 9.827278 5.633539 7.107932 46 H 2.449448 5.890239 8.050029 5.652385 4.881751 47 H 5.847228 9.636960 11.397948 3.494361 8.904538 48 H 4.844671 7.767278 9.924224 3.495017 7.272334 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129026 5.439159 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583396 7.054601 5.333737 3.585148 25 C 5.644441 3.478974 4.239384 6.575095 6.147342 26 C 6.174339 6.689001 8.337947 6.626002 4.732208 27 C 5.223898 5.877161 7.086932 5.359106 4.123814 28 C 7.366372 7.826526 9.445903 7.698088 5.979929 29 C 6.586788 7.142383 8.357135 6.633837 5.509512 30 C 7.548997 8.030335 9.460027 7.706648 6.310261 31 C 8.923410 9.354745 10.760555 9.011847 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653952 4.951716 40 H 5.147911 5.092850 3.427756 5.608226 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943602 6.408220 5.626190 43 H 4.947977 5.465544 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036969 7.289507 6.982586 45 H 6.362579 6.835334 8.594932 6.947797 4.863973 46 H 4.570996 5.313853 6.256691 4.578302 3.716736 47 H 8.305868 8.710994 10.422561 8.681283 6.876334 48 H 7.049163 7.596701 8.616370 6.950459 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782011 4.309087 6.827791 4.543890 4.997728 22 C 6.662682 7.301189 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809831 1.470284 9.276087 9.178012 25 C 4.912314 4.342186 7.250770 5.585274 5.076638 26 C 9.127109 9.158263 2.511239 10.494066 10.524947 27 C 8.141645 7.607443 2.482774 9.440367 8.975640 28 C 10.326688 10.156571 3.780616 11.685561 11.535632 29 C 9.463123 8.776815 3.762801 10.745046 10.134836 30 C 10.483375 9.991460 4.273868 11.805608 11.364482 31 C 11.830068 11.210599 5.702421 13.137775 12.573773 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632058 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846259 4.098336 5.569163 4.994360 36 H 3.348042 3.009737 5.347772 4.130041 3.849012 37 H 4.528148 4.636827 4.296966 5.490143 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715228 4.803175 7.102691 4.405640 5.371489 43 H 7.581469 8.341009 2.220580 8.923392 9.593666 44 H 5.798614 4.892381 7.953319 6.368241 5.533440 45 H 9.240206 9.540841 2.745885 10.611504 10.883345 46 H 7.392122 6.661555 2.670899 8.643575 8.015156 47 H 11.250888 11.180224 4.655769 12.619486 12.558927 48 H 9.811374 8.868652 4.630109 11.037411 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078047 8.854812 0.000000 24 C 7.823615 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632884 7.947028 0.000000 26 C 8.830090 3.025596 11.106155 1.403782 9.024616 27 C 8.033531 3.778126 9.784107 1.403217 7.808546 28 C 9.876278 4.409581 12.213756 2.425957 9.857693 29 C 9.168140 4.960033 11.019555 2.426841 8.752753 30 C 10.034832 5.219181 12.180249 2.803777 9.738252 31 C 11.263746 6.624105 13.452006 4.232348 10.818133 32 H 4.950267 4.211275 4.844381 5.688427 6.038172 33 H 3.198200 3.824874 6.132031 4.664004 3.871290 34 H 2.646796 4.614960 5.108078 6.065500 4.137734 35 H 6.410641 4.871328 5.727628 4.901479 6.527760 36 H 6.153628 5.781522 4.316187 6.398552 6.582317 37 H 7.009715 4.634088 5.932932 5.355604 7.593207 38 H 3.677139 5.671152 5.124484 5.635213 3.138935 39 H 4.687770 7.285971 3.372922 7.434890 4.276763 40 H 5.058226 8.515225 2.162735 9.990023 6.336396 41 H 5.779353 9.439993 2.145526 9.850678 5.539501 42 H 1.081145 6.945169 5.175812 8.213248 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471460 44 H 3.136753 8.480566 6.223362 8.508580 1.081491 45 H 8.948316 2.727845 11.342778 2.165836 9.368878 46 H 7.467744 4.044524 8.888542 2.147345 7.142353 47 H 10.706142 5.068221 13.198769 3.408811 10.746331 48 H 9.523082 5.902198 11.179702 3.409988 8.887954 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078496 7.520847 8.394519 33 H 5.708907 5.020564 6.821946 6.255213 7.063157 34 H 7.066278 6.558252 8.293721 7.864101 8.652184 35 H 6.255144 4.669641 7.192830 5.859473 7.028255 36 H 7.706668 6.350830 8.763922 7.593302 8.719448 37 H 6.541368 5.516145 7.632991 6.771018 7.737952 38 H 6.935045 5.329280 7.797763 6.404593 7.571073 39 H 8.812808 7.054081 9.703379 8.131122 9.404821 40 H 11.149472 10.261997 12.389701 11.594121 12.599187 41 H 11.223882 9.516794 12.161598 10.598427 11.881927 42 H 9.152448 8.580828 10.278425 9.771145 10.565836 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583591 8.222336 10.304551 9.046073 10.061661 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382958 3.251868 0.000000 34 H 10.015376 2.606354 1.778875 0.000000 35 H 8.269196 3.059450 4.266354 4.749416 0.000000 36 H 9.998157 2.496823 4.716714 4.527015 1.776029 37 H 9.045579 2.473855 4.854831 4.877628 1.774130 38 H 8.740966 4.034335 2.601023 3.460932 3.492712 39 H 10.555317 4.319343 4.530199 4.581150 3.546233 40 H 13.958035 4.494155 6.149627 4.650794 6.438179 41 H 13.028372 5.806304 6.602088 6.116052 5.556435 42 H 11.840569 4.914943 3.580305 2.546705 6.846374 43 H 6.634977 5.143112 4.667223 5.397810 5.926896 44 H 11.044997 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844874 5.867863 7.052034 6.736309 46 H 4.596554 5.573833 4.583389 6.086173 3.783289 47 H 2.676188 8.956406 7.685649 9.113515 8.221648 48 H 2.676179 8.048937 6.776233 8.410536 6.060090 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712192 2.412100 0.000000 40 H 4.931222 6.132755 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420182 7.187041 4.508447 5.357781 4.701723 43 H 6.815414 5.592393 6.667611 8.347277 9.354871 44 H 7.266353 8.338939 3.662965 4.661075 7.154617 45 H 8.031777 6.782163 7.433352 9.307407 11.178187 46 H 5.501041 4.869598 4.466197 6.052933 9.516952 47 H 9.758058 8.562467 8.810660 10.753767 13.285688 48 H 7.826481 7.161994 6.521021 8.117799 11.943925 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485520 7.610394 0.000000 44 H 5.807100 4.167826 9.291379 0.000000 45 H 11.654818 9.148518 2.249663 10.009586 0.000000 46 H 8.508376 8.075547 4.798840 7.532934 4.298456 47 H 13.207280 11.061228 4.700575 11.198730 2.451503 48 H 10.550649 10.212715 6.348172 9.066503 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013845621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000443 -0.000003215 -0.000001970 2 9 0.000000332 -0.000002338 -0.000000705 3 9 -0.000000056 0.000001430 -0.000000192 4 8 -0.000000172 0.000001415 0.000000595 5 7 0.000000142 -0.000001206 0.000002890 6 7 0.000000177 -0.000000232 -0.000001303 7 7 -0.000000134 0.000000610 0.000003567 8 7 0.000000044 -0.000001172 0.000005153 9 7 -0.000000192 0.000002459 -0.000000066 10 6 0.000000080 0.000000112 -0.000000005 11 6 0.000000109 -0.000000417 -0.000001670 12 6 0.000000166 -0.000001494 0.000001331 13 6 0.000000096 0.000000453 0.000000108 14 6 -0.000000011 0.000001106 -0.000002840 15 6 0.000000267 -0.000000988 -0.000001742 16 6 -0.000000032 -0.000000818 -0.000000335 17 6 -0.000000410 0.000002003 0.000000114 18 6 0.000000177 -0.000001221 -0.000001596 19 6 0.000000025 -0.000000480 -0.000000571 20 6 -0.000000302 0.000002335 0.000000335 21 6 -0.000000215 -0.000001562 0.000003924 22 6 0.000000387 -0.000002747 -0.000001928 23 6 -0.000000146 0.000001096 -0.000000170 24 6 0.000000062 -0.000000455 -0.000001144 25 6 -0.000000311 0.000000171 0.000005283 26 6 0.000000149 -0.000001348 -0.000001298 27 6 -0.000000128 0.000001203 -0.000000670 28 6 0.000000141 -0.000000606 -0.000000998 29 6 -0.000000205 0.000001966 -0.000000468 30 6 -0.000000014 0.000001068 -0.000000598 31 6 -0.000000412 0.000001753 -0.000000174 32 1 0.000000199 -0.000001342 -0.000002121 33 1 0.000000159 -0.000001492 0.000001432 34 1 0.000000234 -0.000002527 0.000000939 35 1 -0.000000150 0.000002076 -0.000002452 36 1 -0.000000096 0.000001576 -0.000002912 37 1 0.000000066 0.000000732 -0.000004094 38 1 -0.000000299 0.000001564 0.000001845 39 1 -0.000000360 0.000002961 0.000000652 40 1 0.000000222 -0.000001452 -0.000000825 41 1 -0.000000428 0.000003570 0.000000563 42 1 0.000000242 -0.000003094 0.000003476 43 1 0.000000497 -0.000003818 -0.000002001 44 1 -0.000000352 0.000001140 0.000006114 45 1 0.000000410 -0.000002598 -0.000001624 46 1 -0.000000200 0.000001902 -0.000000648 47 1 0.000000186 -0.000001316 -0.000001082 48 1 -0.000000387 0.000003236 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006114 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000053 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= -7.73D-12 DEPred=-1.67D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.41604105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07694 0.92306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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-3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.946366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714523 2.562693 2 9 0 -3.569185 -1.142762 1.731908 3 9 0 -7.010347 -1.112173 -1.438196 4 8 0 -0.873560 0.290269 -1.258486 5 7 0 -2.130709 2.040709 0.730748 6 7 0 1.550275 -1.017725 0.229857 7 7 0 -1.823374 2.743139 -0.382145 8 7 0 -3.484775 3.761557 0.751159 9 7 0 8.660960 0.929680 -1.670670 10 6 0 -1.561303 -0.209817 -0.138804 11 6 0 -0.886715 -1.562267 0.256169 12 6 0 -1.438141 0.801589 1.025627 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805312 -2.513698 -0.940743 15 6 0 0.478422 -1.383341 0.866202 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519366 -0.242481 -1.770089 18 6 0 2.652167 -0.968562 1.055224 19 6 0 -5.304171 -1.134879 0.170778 20 6 0 -4.851006 -0.456603 -2.113589 21 6 0 -3.122138 2.659645 1.390307 22 6 0 2.404216 -1.316048 2.361009 23 6 0 -5.722420 -0.899778 -1.130724 24 6 0 3.948875 -0.565543 0.491435 25 6 0 -2.665695 3.762724 -0.326427 26 6 0 5.113804 -0.522464 1.273540 27 6 0 4.033866 -0.212320 -0.863935 28 6 0 6.325758 -0.139195 0.723653 29 6 0 5.240874 0.172578 -1.425718 30 6 0 6.396817 0.211581 -0.633209 31 6 0 7.644690 0.607349 -1.205045 32 1 0 -1.527031 -2.012009 1.020947 33 1 0 -0.380150 1.026611 1.182495 34 1 0 -1.859320 0.401276 1.947616 35 1 0 -0.152186 -2.100515 -1.710756 36 1 0 -1.796842 -2.677961 -1.370253 37 1 0 -0.403923 -3.479713 -0.623568 38 1 0 -1.072262 1.245531 -1.315178 39 1 0 -2.815627 0.095721 -2.522177 40 1 0 -5.989074 -1.482681 0.934837 41 1 0 -5.210882 -0.286112 -3.121962 42 1 0 -3.535526 2.282941 2.315552 43 1 0 3.087328 -1.361063 3.197082 44 1 0 -2.680002 4.529054 -1.089419 45 1 0 5.080890 -0.791468 2.324014 46 1 0 3.135430 -0.244027 -1.469693 47 1 0 7.219368 -0.110093 1.337859 48 1 0 5.294586 0.443776 -2.474767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611012 4.273456 6.297563 0.000000 5 N 5.075917 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130653 4.811918 7 N 5.930667 4.755765 6.548539 2.772488 1.351441 8 N 7.156477 5.002134 6.401264 4.786121 2.189802 9 N 9.352683 12.862698 15.805476 9.564821 11.111315 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672592 2.969963 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081853 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839991 3.023760 4.306974 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400984 5.660115 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959272 3.843806 6.111073 4.205490 1.342024 22 C 1.711993 6.008937 10.154286 5.140507 5.872914 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641544 11.141222 5.201011 6.619001 25 C 7.072800 5.396002 6.623945 4.017266 2.090255 26 C 4.702403 8.717177 12.437697 6.551352 7.703730 27 C 4.977178 8.087677 11.095682 4.948848 6.754343 28 C 6.077503 9.996681 13.545183 7.479538 8.732919 29 C 6.294682 9.450813 12.318407 6.117852 7.904460 30 C 6.767070 10.331952 13.496384 7.297640 8.827502 31 C 8.191640 11.723463 14.757413 8.524317 10.067783 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944200 6.934370 2.537869 5.198580 36 H 4.784385 3.888629 5.443982 3.110519 5.176052 37 H 3.821409 4.585684 7.064963 3.851811 5.940625 38 H 5.208256 4.606876 6.390207 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938231 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866806 3.475228 6.139364 4.881654 2.131617 43 H 2.446111 6.819351 11.113540 6.186082 6.699460 44 H 8.005961 6.396877 7.120181 4.610761 3.131548 45 H 4.433124 8.677430 12.667087 7.032776 7.909923 46 H 4.909746 7.483972 10.182900 4.049948 6.147697 47 H 6.775522 10.845025 14.532565 8.508630 9.613453 48 H 7.118558 9.938796 12.446158 6.288794 8.243818 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717751 12.704474 0.000000 10 C 3.235822 2.974532 4.501510 10.399025 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588006 2.428959 3.609080 10.453625 1.547259 13 C 4.676164 3.424825 4.416700 11.841529 1.535095 14 C 3.026058 5.383569 7.029999 10.099502 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317759 4.702993 12.939793 2.577683 17 C 5.504729 3.703606 4.731829 12.237000 2.548759 18 C 1.377612 5.989425 7.754259 6.865815 4.444628 19 C 6.855701 5.240295 5.255676 14.236510 3.867899 20 C 6.839810 4.733160 5.278849 13.590113 3.844845 21 C 6.058146 2.198941 1.324473 12.296493 3.606687 22 C 2.315172 6.471044 7.940649 7.774610 4.816446 23 C 7.399810 5.388299 5.502416 14.509309 4.332995 24 C 2.454827 6.710394 8.605255 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752712 4.127465 26 C 3.746104 7.844099 9.620878 4.833157 6.830045 27 C 2.830774 6.578307 8.656223 4.833733 5.641962 28 C 4.880665 8.714298 10.557613 3.511189 7.934390 29 C 4.216428 7.589494 9.682794 3.511438 6.933396 30 C 5.073957 8.604845 10.590782 2.591975 7.984590 31 C 6.468516 9.740791 11.732040 1.163403 9.303490 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481118 2.160950 34 H 4.073033 3.303543 3.919835 11.137661 2.194401 35 H 2.799426 5.293303 7.178514 9.319615 2.833970 36 H 4.064471 5.510479 6.986909 11.066659 2.768335 37 H 3.257086 6.387254 7.988587 10.134657 3.502392 38 H 3.793041 1.917694 4.052204 9.744832 1.934180 39 H 5.279635 3.545859 4.959923 11.538309 2.710563 40 H 7.586499 6.078244 5.814404 15.074205 4.730544 41 H 7.581767 5.306427 5.862093 14.000443 4.714285 42 H 6.411700 3.228129 2.153186 12.902541 4.016872 43 H 3.359291 7.332825 8.684256 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912630 4.961054 45 H 4.111195 8.214962 9.827234 5.633539 7.107919 46 H 2.449448 5.890302 8.050093 5.652385 4.881776 47 H 5.847229 9.636936 11.397920 3.494361 8.904530 48 H 4.844671 7.767335 9.924286 3.495017 7.272353 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457009 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129025 5.439159 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583400 7.054602 5.333736 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688989 8.337942 6.626009 4.732209 27 C 5.223898 5.877187 7.086942 5.359094 4.123815 28 C 7.366373 7.826519 9.445900 7.698093 5.979929 29 C 6.586788 7.142408 8.357146 6.633826 5.509512 30 C 7.548998 8.030344 9.460032 7.706645 6.310261 31 C 8.923411 9.354756 10.760560 9.011844 7.720642 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608225 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943601 6.408219 5.626190 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835306 8.594921 6.947811 4.863973 46 H 4.570996 5.313896 6.256709 4.578280 3.716737 47 H 8.305869 8.710977 10.422554 8.681292 6.876334 48 H 7.049164 7.596737 8.616387 6.950442 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782010 4.309086 6.827793 4.543889 4.997727 22 C 6.662682 7.301188 1.373790 8.015557 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809833 1.470284 9.276089 9.178014 25 C 4.912314 4.342186 7.250771 5.585273 5.076638 26 C 9.127105 9.158258 2.511239 10.494062 10.524943 27 C 8.141654 7.607453 2.482774 9.440375 8.975649 28 C 10.326686 10.156568 3.780616 11.685559 11.535629 29 C 9.463133 8.776825 3.762802 10.745055 10.134844 30 C 10.483379 9.991464 4.273868 11.805611 11.364485 31 C 11.830073 11.210603 5.702421 13.137779 12.573777 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632059 5.471891 5.749144 34 H 2.893270 4.122076 4.798576 4.169403 5.116594 35 H 4.550986 3.846259 4.098336 5.569162 4.994360 36 H 3.348041 3.009738 5.347772 4.130040 3.849013 37 H 4.528147 4.636827 4.296965 5.490142 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803174 7.102693 4.405638 5.371487 43 H 7.581468 8.341008 2.220580 8.923391 9.593665 44 H 5.798614 4.892380 7.953320 6.368241 5.533440 45 H 9.240196 9.540831 2.745885 10.611495 10.883337 46 H 7.392138 6.661572 2.670899 8.643588 8.015170 47 H 11.250882 11.180218 4.655769 12.619481 12.558921 48 H 9.811388 8.868668 4.630109 11.037423 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823620 2.538609 9.812088 0.000000 25 C 2.091004 7.662913 5.632884 7.947034 0.000000 26 C 8.830073 3.025596 11.106152 1.403782 9.024597 27 C 8.033566 3.778126 9.784114 1.403217 7.808586 28 C 9.876268 4.409581 12.213754 2.425957 9.857681 29 C 9.168176 4.960033 11.019563 2.426841 8.752795 30 C 10.034846 5.219181 12.180252 2.803777 9.738268 31 C 11.263763 6.624105 13.452010 4.232348 10.818152 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198200 3.824871 6.132031 4.664008 3.871290 34 H 2.646796 4.614958 5.108078 6.065503 4.137734 35 H 6.410641 4.871329 5.727627 4.901478 6.527761 36 H 6.153627 5.781523 4.316187 6.398551 6.582317 37 H 7.009715 4.634090 5.932932 5.355602 7.593208 38 H 3.677140 5.671150 5.124484 5.635217 3.138936 39 H 4.687769 7.285970 3.372922 7.434892 4.276763 40 H 5.058225 8.515225 2.162735 9.990024 6.336396 41 H 5.779352 9.439992 2.145526 9.850679 5.539500 42 H 1.081145 6.945166 5.175811 8.213253 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471457 44 H 3.136753 8.480563 6.223361 8.508586 1.081491 45 H 8.948276 2.727844 11.342771 2.165836 9.368836 46 H 7.467801 4.044525 8.888555 2.147345 7.142420 47 H 10.706117 5.068220 13.198764 3.408811 10.746304 48 H 9.523136 5.902198 11.179714 3.409988 8.888018 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708892 5.020594 6.821938 6.255242 7.063167 34 H 7.066267 6.558274 8.293714 7.864123 8.652192 35 H 6.255152 4.669628 7.192836 5.859462 7.028253 36 H 7.706675 6.350819 8.763926 7.593293 8.719446 37 H 6.541381 5.516123 7.632999 6.770997 7.737946 38 H 6.935033 5.329306 7.797756 6.404618 7.571082 39 H 8.812803 7.054092 9.703376 8.131133 9.404825 40 H 11.149468 10.262004 12.389699 11.594129 12.599190 41 H 11.223878 9.516801 12.161595 10.598436 11.881930 42 H 9.152432 8.580861 10.278415 9.771178 10.565849 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583571 8.222378 10.304537 9.046118 10.061677 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382970 3.251868 0.000000 34 H 10.015385 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266355 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854831 4.877628 1.774130 38 H 8.740976 4.034335 2.601023 3.460932 3.492713 39 H 10.555322 4.319344 4.530198 4.581150 3.546234 40 H 13.958039 4.494155 6.149627 4.650795 6.438178 41 H 13.028376 5.806304 6.602088 6.116052 5.556434 42 H 11.840585 4.914941 3.580305 2.546705 6.846373 43 H 6.634977 5.143112 4.667220 5.397807 5.926897 44 H 11.045017 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867830 7.052008 6.736324 46 H 4.596554 5.573831 4.583440 6.086209 3.783263 47 H 2.676188 8.956407 7.685630 9.113500 8.221657 48 H 2.676179 8.048936 6.776274 8.410568 6.060071 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931221 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420181 7.187040 4.508447 5.357780 4.701721 43 H 6.815415 5.592395 6.667609 8.347275 9.354871 44 H 7.266354 8.338939 3.662966 4.661076 7.154616 45 H 8.031790 6.782188 7.433328 9.307397 11.178179 46 H 5.501021 4.869560 4.466243 6.052952 9.516964 47 H 9.758067 8.562483 8.810645 10.753760 13.285683 48 H 7.826465 7.161963 6.521060 8.117817 11.943937 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485519 7.610391 0.000000 44 H 5.807100 4.167826 9.291375 0.000000 45 H 11.654810 9.148480 2.249661 10.009542 0.000000 46 H 8.508389 8.075599 4.798841 7.533004 4.298456 47 H 13.207275 11.061205 4.700574 11.198701 2.451503 48 H 10.550662 10.212765 6.348173 9.066573 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011579248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3205 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003131 -0.000002081 2 9 0.000000303 -0.000002322 -0.000000772 3 9 -0.000000163 0.000001416 -0.000000220 4 8 -0.000000195 0.000001490 0.000000605 5 7 0.000000041 -0.000001044 0.000002902 6 7 0.000000068 -0.000000220 -0.000001380 7 7 -0.000000214 0.000000352 0.000003799 8 7 -0.000000078 -0.000001071 0.000005205 9 7 -0.000000259 0.000002444 -0.000000036 10 6 -0.000000022 0.000000096 0.000000075 11 6 0.000000125 -0.000000398 -0.000001665 12 6 0.000000104 -0.000001335 0.000001313 13 6 -0.000000046 0.000000409 0.000000032 14 6 -0.000000028 0.000001100 -0.000002849 15 6 0.000000194 -0.000001074 -0.000001665 16 6 0.000000126 -0.000000773 -0.000000406 17 6 -0.000000267 0.000001989 0.000000316 18 6 0.000000228 -0.000001211 -0.000001443 19 6 0.000000065 -0.000000485 -0.000000500 20 6 -0.000000277 0.000002353 0.000000265 21 6 0.000000110 -0.000001904 0.000003844 22 6 0.000000381 -0.000002814 -0.000001870 23 6 -0.000000126 0.000001094 -0.000000136 24 6 0.000000077 -0.000000447 -0.000001170 25 6 -0.000000226 0.000000272 0.000005139 26 6 0.000000240 -0.000001352 -0.000001270 27 6 -0.000000114 0.000001234 -0.000000747 28 6 0.000000129 -0.000000611 -0.000001051 29 6 -0.000000168 0.000001986 -0.000000426 30 6 -0.000000063 0.000001060 -0.000000579 31 6 -0.000000329 0.000001773 -0.000000211 32 1 0.000000238 -0.000001347 -0.000002135 33 1 0.000000129 -0.000001502 0.000001434 34 1 0.000000268 -0.000002511 0.000000891 35 1 -0.000000153 0.000002071 -0.000002449 36 1 -0.000000081 0.000001575 -0.000002911 37 1 0.000000070 0.000000722 -0.000004101 38 1 -0.000000255 0.000001529 0.000001810 39 1 -0.000000383 0.000002947 0.000000648 40 1 0.000000206 -0.000001453 -0.000000820 41 1 -0.000000448 0.000003568 0.000000539 42 1 0.000000221 -0.000003046 0.000003465 43 1 0.000000527 -0.000003810 -0.000002018 44 1 -0.000000373 0.000001182 0.000006088 45 1 0.000000378 -0.000002651 -0.000001614 46 1 -0.000000218 0.000001932 -0.000000648 47 1 0.000000187 -0.000001344 -0.000001087 48 1 -0.000000399 0.000003264 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000014 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= -1.86D-11 DEPred=-1.95D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.19774822D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77538 0.22462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 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0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11818 0.00000 0.00001 0.00000 0.00001 -3.11818 D90 0.02376 0.00000 0.00001 0.00000 0.00001 0.02376 D91 0.02250 0.00000 0.00001 0.00000 0.00001 0.02250 D92 -3.11875 0.00000 0.00001 0.00000 0.00001 -3.11874 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 -0.00000 0.00000 0.00232 D103 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 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 0.000006 0.000004 NO Predicted change in Energy=-1.130762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714514 2.562697 2 9 0 -3.569187 -1.142765 1.731907 3 9 0 -7.010344 -1.112178 -1.438202 4 8 0 -0.873559 0.290272 -1.258482 5 7 0 -2.130713 2.040709 0.730750 6 7 0 1.550276 -1.017723 0.229858 7 7 0 -1.823376 2.743141 -0.382142 8 7 0 -3.484782 3.761556 0.751157 9 7 0 8.660961 0.929672 -1.670677 10 6 0 -1.561303 -0.209815 -0.138801 11 6 0 -0.886714 -1.562265 0.256172 12 6 0 -1.438145 0.801590 1.025630 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805310 -2.513697 -0.940739 15 6 0 0.478423 -1.383337 0.866205 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519364 -0.242480 -1.770090 18 6 0 2.652168 -0.968559 1.055225 19 6 0 -5.304170 -1.134883 0.170774 20 6 0 -4.851003 -0.456604 -2.113592 21 6 0 -3.122145 2.659644 1.390305 22 6 0 2.404217 -1.316041 2.361011 23 6 0 -5.722418 -0.899781 -1.130728 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665698 3.762725 -0.326426 26 6 0 5.113808 -0.522472 1.273537 27 6 0 4.033865 -0.212314 -0.863934 28 6 0 6.325761 -0.139205 0.723649 29 6 0 5.240872 0.172582 -1.425718 30 6 0 6.396818 0.211576 -0.633212 31 6 0 7.644691 0.607343 -1.205050 32 1 0 -1.527030 -2.012006 1.020951 33 1 0 -0.380153 1.026613 1.182500 34 1 0 -1.859324 0.401277 1.947618 35 1 0 -0.152186 -2.100513 -1.710753 36 1 0 -1.796841 -2.677961 -1.370248 37 1 0 -0.403920 -3.479711 -0.623564 38 1 0 -1.072262 1.245533 -1.315174 39 1 0 -2.815624 0.095724 -2.522176 40 1 0 -5.989074 -1.482687 0.934832 41 1 0 -5.210878 -0.286113 -3.121965 42 1 0 -3.535536 2.282938 2.315549 43 1 0 3.087328 -1.361053 3.197084 44 1 0 -2.680004 4.529055 -1.089418 45 1 0 5.080895 -0.791481 2.324010 46 1 0 3.135427 -0.244015 -1.469690 47 1 0 7.219374 -0.110109 1.337852 48 1 0 5.294584 0.443784 -2.474766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075915 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336730 8.722131 3.130652 4.811921 7 N 5.930664 4.755767 6.548541 2.772488 1.351441 8 N 7.156476 5.002135 6.401263 4.786120 2.189802 9 N 9.352683 12.862701 15.805473 9.564821 11.111322 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672590 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081851 6.380765 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023758 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980078 4.400982 5.660118 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959271 3.843807 6.111071 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140504 5.872914 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641547 11.141222 5.201010 6.619006 25 C 7.072797 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717182 12.437698 6.551353 7.703739 27 C 4.977178 8.087678 11.095679 4.948846 6.754344 28 C 6.077503 9.996686 13.545183 7.479539 8.732929 29 C 6.294682 9.450814 12.318404 6.117850 7.904463 30 C 6.767070 10.331955 13.496382 7.297639 8.827509 31 C 8.191640 11.723466 14.757411 8.524316 10.067790 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270990 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313921 6.347230 3.356059 2.059650 35 H 4.384977 4.944197 6.934366 2.537869 5.198580 36 H 4.784386 3.888625 5.443979 3.110522 5.176052 37 H 3.821411 4.585681 7.064962 3.851811 5.940625 38 H 5.208252 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475228 6.139361 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186079 6.699459 44 H 8.005957 6.396879 7.120183 4.610761 3.131548 45 H 4.433124 8.677437 12.667089 7.032777 7.909935 46 H 4.909746 7.483971 10.182896 4.049943 6.147693 47 H 6.775522 10.845031 14.532566 8.508631 9.613466 48 H 7.118557 9.938796 12.446153 6.288791 8.243818 6 7 8 9 10 6 N 0.000000 7 N 5.089221 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613555 10.717756 12.704484 0.000000 10 C 3.235823 2.974533 4.501509 10.399026 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588010 2.428959 3.609080 10.453631 1.547259 13 C 4.676164 3.424827 4.416699 11.841529 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702993 12.939794 2.577683 17 C 5.504729 3.703607 4.731827 12.236998 2.548759 18 C 1.377612 5.989426 7.754263 6.865815 4.444629 19 C 6.855702 5.240297 5.255676 14.236510 3.867899 20 C 6.839809 4.733161 5.278847 13.590110 3.844845 21 C 6.058150 2.198941 1.324473 12.296503 3.606687 22 C 2.315172 6.471042 7.940651 7.774610 4.816445 23 C 7.399809 5.388301 5.502415 14.509308 4.332995 24 C 2.454827 6.710396 8.605261 5.395751 5.557501 25 C 6.398170 1.323693 1.353545 11.752719 4.127465 26 C 3.746104 7.844107 9.620890 4.833157 6.830048 27 C 2.830774 6.578306 8.656224 4.833733 5.641961 28 C 4.880664 8.714306 10.557625 3.511189 7.934393 29 C 4.216428 7.589494 9.682797 3.511437 6.933395 30 C 5.073957 8.604850 10.590791 2.591975 7.984591 31 C 6.468516 9.740795 11.732049 1.163403 9.303492 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481126 2.160950 34 H 4.073038 3.303544 3.919835 11.137668 2.194401 35 H 2.799425 5.293304 7.178513 9.319612 2.833969 36 H 4.064470 5.510481 6.986908 11.066656 2.768336 37 H 3.257084 6.387255 7.988587 10.134652 3.502392 38 H 3.793041 1.917694 4.052203 9.744833 1.934180 39 H 5.279634 3.545859 4.959920 11.538306 2.710563 40 H 7.586500 6.078247 5.814405 15.074205 4.730544 41 H 7.581766 5.306428 5.862090 14.000438 4.714285 42 H 6.411704 3.228129 2.153186 12.902552 4.016871 43 H 3.359291 7.332822 8.684257 7.746476 5.836373 44 H 7.099472 2.103222 2.150451 11.912636 4.961054 45 H 4.111195 8.214972 9.827250 5.633538 7.107923 46 H 2.449448 5.890295 8.050088 5.652385 4.881773 47 H 5.847228 9.636946 11.397936 3.494361 8.904534 48 H 4.844671 7.767333 9.924286 3.495017 7.272352 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942848 5.583405 7.054603 5.333734 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688997 8.337944 6.626006 4.732209 27 C 5.223898 5.877189 7.086941 5.359094 4.123814 28 C 7.366372 7.826527 9.445902 7.698090 5.979929 29 C 6.586787 7.142411 8.357144 6.633824 5.509512 30 C 7.548997 8.030350 9.460032 7.706643 6.310261 31 C 8.923410 9.354762 10.760560 9.011841 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982586 45 H 6.362580 6.835316 8.594925 6.947807 4.863973 46 H 4.570996 5.313894 6.256706 4.578281 3.716736 47 H 8.305868 8.710987 10.422557 8.681288 6.876334 48 H 7.049163 7.596738 8.616384 6.950442 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309084 6.827797 4.543888 4.997724 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809832 1.470284 9.276090 9.178012 25 C 4.912316 4.342185 7.250773 5.585275 5.076638 26 C 9.127108 9.158259 2.511240 10.494065 10.524943 27 C 8.141653 7.607450 2.482774 9.440374 8.975645 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463132 8.776822 3.762801 10.745053 10.134841 30 C 10.483380 9.991462 4.273868 11.805612 11.364483 31 C 11.830074 11.210601 5.702420 13.137779 12.573774 32 H 2.737820 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893270 4.122076 4.798581 4.169403 5.116594 35 H 4.550983 3.846257 4.098336 5.569159 4.994357 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803170 7.102699 4.405635 5.371483 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798616 4.892381 7.953321 6.368244 5.533441 45 H 9.240201 9.540833 2.745885 10.611500 10.883338 46 H 7.392135 6.661567 2.670899 8.643585 8.015165 47 H 11.250886 11.180219 4.655769 12.619484 12.558922 48 H 9.811386 8.868663 4.630109 11.037420 10.191863 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823627 2.538609 9.812087 0.000000 25 C 2.091004 7.662912 5.632885 7.947037 0.000000 26 C 8.830085 3.025596 11.106153 1.403782 9.024606 27 C 8.033568 3.778126 9.784112 1.403217 7.808585 28 C 9.876280 4.409581 12.213755 2.425957 9.857690 29 C 9.168180 4.960033 11.019560 2.426841 8.752796 30 C 10.034855 5.219181 12.180251 2.803777 9.738274 31 C 11.263772 6.624105 13.452009 4.232348 10.818158 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664015 3.871289 34 H 2.646796 4.614961 5.108078 6.065510 4.137735 35 H 6.410641 4.871330 5.727623 4.901477 6.527761 36 H 6.153626 5.781523 4.316184 6.398550 6.582318 37 H 7.009714 4.634090 5.932931 5.355599 7.593208 38 H 3.677139 5.671147 5.124485 5.635216 3.138935 39 H 4.687766 7.285968 3.372922 7.434890 4.276762 40 H 5.058225 8.515227 2.162735 9.990026 6.336398 41 H 5.779349 9.439992 2.145526 9.850677 5.539500 42 H 1.081145 6.945170 5.175807 8.213262 3.150622 43 H 7.614986 1.080595 9.826208 2.948837 8.471454 44 H 3.136752 8.480561 6.223363 8.508589 1.081491 45 H 8.948292 2.727845 11.342773 2.165836 9.368848 46 H 7.467798 4.044524 8.888551 2.147345 7.142413 47 H 10.706133 5.068220 13.198766 3.408811 10.746316 48 H 9.523136 5.902198 11.179710 3.409988 8.888016 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708902 5.020597 6.821948 6.255246 7.063175 34 H 7.066277 6.558277 8.293724 7.864127 8.652200 35 H 6.255149 4.669628 7.192832 5.859461 7.028250 36 H 7.706672 6.350819 8.763923 7.593292 8.719443 37 H 6.541374 5.516122 7.632993 6.770995 7.737941 38 H 6.935036 5.329303 7.797759 6.404616 7.571083 39 H 8.812802 7.054088 9.703375 8.131129 9.404823 40 H 11.149472 10.262004 12.389702 11.594128 12.599191 41 H 11.223878 9.516797 12.161594 10.598431 11.881927 42 H 9.152446 8.580864 10.278429 9.771184 10.565860 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583578 8.222376 10.304546 9.046117 10.061682 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382978 3.251866 0.000000 34 H 10.015393 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266357 4.749417 0.000000 36 H 9.998152 2.496823 4.716715 4.527013 1.776029 37 H 9.045567 2.473855 4.854832 4.877627 1.774130 38 H 8.740977 4.034335 2.601022 3.460932 3.492714 39 H 10.555319 4.319346 4.530198 4.581150 3.546233 40 H 13.958040 4.494155 6.149627 4.650795 6.438175 41 H 13.028372 5.806306 6.602088 6.116052 5.556432 42 H 11.840596 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667218 5.397809 5.926898 44 H 11.045023 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867841 7.052020 6.736320 46 H 4.596554 5.573831 4.583439 6.086209 3.783265 47 H 2.676188 8.956407 7.685641 9.113511 8.221653 48 H 2.676179 8.048935 6.776277 8.410570 6.060071 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508445 5.357776 4.701719 43 H 6.815415 5.592395 6.667605 8.347274 9.354874 44 H 7.266356 8.338940 3.662966 4.661075 7.154619 45 H 8.031787 6.782180 7.433332 9.307398 11.178184 46 H 5.501022 4.869562 4.466237 6.052946 9.516961 47 H 9.758063 8.562475 8.810649 10.753760 13.285687 48 H 7.826465 7.161963 6.521056 8.117811 11.943935 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807101 4.167826 9.291372 0.000000 45 H 11.654811 9.148498 2.249662 10.009553 0.000000 46 H 8.508383 8.075597 4.798840 7.532997 4.298456 47 H 13.207274 11.061223 4.700575 11.198712 2.451503 48 H 10.550656 10.212767 6.348173 9.066569 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010806312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2418 768. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000456 -0.000003138 -0.000002128 2 9 0.000000307 -0.000002315 -0.000000770 3 9 -0.000000167 0.000001415 -0.000000214 4 8 -0.000000212 0.000001485 0.000000594 5 7 0.000000008 -0.000001010 0.000002947 6 7 0.000000089 -0.000000249 -0.000001365 7 7 -0.000000177 0.000000341 0.000003747 8 7 -0.000000061 -0.000001103 0.000005258 9 7 -0.000000318 0.000002423 -0.000000009 10 6 -0.000000015 0.000000056 0.000000110 11 6 0.000000096 -0.000000367 -0.000001676 12 6 0.000000104 -0.000001345 0.000001317 13 6 -0.000000056 0.000000426 -0.000000028 14 6 -0.000000020 0.000001089 -0.000002861 15 6 0.000000178 -0.000001072 -0.000001638 16 6 0.000000106 -0.000000784 -0.000000401 17 6 -0.000000234 0.000001983 0.000000361 18 6 0.000000188 -0.000001185 -0.000001463 19 6 0.000000092 -0.000000481 -0.000000487 20 6 -0.000000301 0.000002345 0.000000273 21 6 0.000000086 -0.000001895 0.000003851 22 6 0.000000429 -0.000002821 -0.000001854 23 6 -0.000000125 0.000001107 -0.000000157 24 6 0.000000106 -0.000000443 -0.000001153 25 6 -0.000000231 0.000000239 0.000005148 26 6 0.000000188 -0.000001356 -0.000001285 27 6 -0.000000130 0.000001219 -0.000000741 28 6 0.000000094 -0.000000632 -0.000000921 29 6 -0.000000280 0.000001960 -0.000000472 30 6 -0.000000135 0.000001045 -0.000000558 31 6 -0.000000079 0.000001853 -0.000000326 32 1 0.000000249 -0.000001353 -0.000002132 33 1 0.000000120 -0.000001492 0.000001433 34 1 0.000000270 -0.000002500 0.000000877 35 1 -0.000000157 0.000002072 -0.000002442 36 1 -0.000000078 0.000001577 -0.000002910 37 1 0.000000068 0.000000722 -0.000004102 38 1 -0.000000246 0.000001549 0.000001793 39 1 -0.000000375 0.000002941 0.000000650 40 1 0.000000202 -0.000001453 -0.000000824 41 1 -0.000000452 0.000003571 0.000000530 42 1 0.000000236 -0.000003030 0.000003441 43 1 0.000000537 -0.000003813 -0.000002013 44 1 -0.000000373 0.000001192 0.000006072 45 1 0.000000382 -0.000002639 -0.000001608 46 1 -0.000000199 0.000001924 -0.000000645 47 1 0.000000215 -0.000001326 -0.000001084 48 1 -0.000000380 0.000003265 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000012 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= 3.87D-11 DEPred=-1.13D-12 R=-3.42D+01 Trust test=-3.42D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.94508128D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60864 0.39136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 0.00000 1.90530 A27 2.14812 0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 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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=-4.070264D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562695 2 9 0 -3.569186 -1.142763 1.731908 3 9 0 -7.010346 -1.112175 -1.438199 4 8 0 -0.873559 0.290270 -1.258484 5 7 0 -2.130711 2.040709 0.730748 6 7 0 1.550275 -1.017724 0.229858 7 7 0 -1.823375 2.743139 -0.382144 8 7 0 -3.484778 3.761557 0.751157 9 7 0 8.660960 0.929677 -1.670673 10 6 0 -1.561303 -0.209816 -0.138803 11 6 0 -0.886715 -1.562266 0.256170 12 6 0 -1.438143 0.801590 1.025628 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805311 -2.513698 -0.940740 15 6 0 0.478423 -1.383339 0.866204 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519365 -0.242481 -1.770090 18 6 0 2.652167 -0.968560 1.055225 19 6 0 -5.304170 -1.134880 0.170777 20 6 0 -4.851005 -0.456604 -2.113590 21 6 0 -3.122140 2.659645 1.390306 22 6 0 2.404217 -1.316045 2.361010 23 6 0 -5.722419 -0.899779 -1.130726 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665696 3.762724 -0.326428 26 6 0 5.113806 -0.522469 1.273538 27 6 0 4.033865 -0.212315 -0.863934 28 6 0 6.325760 -0.139201 0.723651 29 6 0 5.240872 0.172582 -1.425718 30 6 0 6.396817 0.211579 -0.633210 31 6 0 7.644690 0.607347 -1.205048 32 1 0 -1.527031 -2.012008 1.020949 33 1 0 -0.380151 1.026612 1.182497 34 1 0 -1.859322 0.401277 1.947617 35 1 0 -0.152186 -2.100515 -1.710754 36 1 0 -1.796842 -2.677961 -1.370250 37 1 0 -0.403922 -3.479713 -0.623566 38 1 0 -1.072262 1.245531 -1.315177 39 1 0 -2.815625 0.095722 -2.522176 40 1 0 -5.989074 -1.482684 0.934835 41 1 0 -5.210880 -0.286113 -3.121963 42 1 0 -3.535530 2.282940 2.315550 43 1 0 3.087328 -1.361058 3.197083 44 1 0 -2.680002 4.529054 -1.089420 45 1 0 5.080893 -0.791477 2.324012 46 1 0 3.135428 -0.244019 -1.469691 47 1 0 7.219371 -0.110103 1.337855 48 1 0 5.294584 0.443783 -2.474766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075917 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811919 7 N 5.930666 4.755766 6.548540 2.772488 1.351441 8 N 7.156477 5.002135 6.401264 4.786121 2.189802 9 N 9.352683 12.862699 15.805474 9.564821 11.111317 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959272 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140506 5.872914 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641545 11.141222 5.201011 6.619002 25 C 7.072799 5.396003 6.623946 4.017266 2.090255 26 C 4.702403 8.717180 12.437698 6.551353 7.703735 27 C 4.977178 8.087677 11.095681 4.948846 6.754342 28 C 6.077503 9.996683 13.545183 7.479539 8.732923 29 C 6.294682 9.450813 12.318405 6.117850 7.904460 30 C 6.767070 10.331953 13.496383 7.297639 8.827504 31 C 8.191640 11.723464 14.757411 8.524316 10.067785 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270992 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944199 6.934368 2.537869 5.198580 36 H 4.784385 3.888627 5.443981 3.110520 5.176052 37 H 3.821410 4.585683 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475229 6.139364 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699460 44 H 8.005960 6.396878 7.120182 4.610760 3.131548 45 H 4.433124 8.677434 12.667088 7.032777 7.909930 46 H 4.909746 7.483971 10.182898 4.049944 6.147693 47 H 6.775522 10.845028 14.532566 8.508631 9.613459 48 H 7.118557 9.938795 12.446155 6.288792 8.243816 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613555 10.717752 12.704477 0.000000 10 C 3.235822 2.974532 4.501510 10.399025 0.000000 11 C 2.497226 4.452111 5.944581 10.053885 1.562112 12 C 3.588007 2.428959 3.609080 10.453627 1.547259 13 C 4.676164 3.424826 4.416699 11.841529 1.535095 14 C 3.026058 5.383569 7.029999 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317760 4.702993 12.939793 2.577683 17 C 5.504729 3.703606 4.731829 12.236999 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444629 19 C 6.855702 5.240296 5.255676 14.236509 3.867899 20 C 6.839809 4.733160 5.278848 13.590111 3.844845 21 C 6.058147 2.198941 1.324473 12.296497 3.606687 22 C 2.315172 6.471043 7.940650 7.774611 4.816446 23 C 7.399809 5.388300 5.502416 14.509308 4.332995 24 C 2.454827 6.710394 8.605257 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752714 4.127464 26 C 3.746104 7.844103 9.620883 4.833157 6.830046 27 C 2.830774 6.578305 8.656222 4.833733 5.641961 28 C 4.880664 8.714302 10.557618 3.511189 7.934391 29 C 4.216428 7.589493 9.682794 3.511438 6.933395 30 C 5.073957 8.604846 10.590785 2.591975 7.984590 31 C 6.468516 9.740792 11.732043 1.163403 9.303491 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968733 2.734495 4.159890 9.481121 2.160950 34 H 4.073035 3.303543 3.919835 11.137664 2.194401 35 H 2.799426 5.293303 7.178514 9.319614 2.833969 36 H 4.064471 5.510480 6.986909 11.066658 2.768336 37 H 3.257085 6.387254 7.988587 10.134655 3.502392 38 H 3.793041 1.917694 4.052204 9.744832 1.934180 39 H 5.279635 3.545859 4.959922 11.538307 2.710563 40 H 7.586499 6.078245 5.814404 15.074205 4.730544 41 H 7.581766 5.306427 5.862092 14.000440 4.714285 42 H 6.411702 3.228129 2.153186 12.902545 4.016872 43 H 3.359291 7.332824 8.684257 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912632 4.961054 45 H 4.111195 8.214968 9.827243 5.633539 7.107921 46 H 2.449448 5.890296 8.050088 5.652385 4.881773 47 H 5.847229 9.636941 11.397928 3.494361 8.904532 48 H 4.844671 7.767332 9.924283 3.495017 7.272352 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583402 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688993 8.337943 6.626007 4.732209 27 C 5.223898 5.877187 7.086941 5.359094 4.123814 28 C 7.366372 7.826523 9.445901 7.698091 5.979929 29 C 6.586788 7.142408 8.357144 6.633825 5.509512 30 C 7.548998 8.030346 9.460031 7.706644 6.310261 31 C 8.923410 9.354758 10.760560 9.011843 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943600 6.408218 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835312 8.594923 6.947809 4.863973 46 H 4.570996 5.313893 6.256707 4.578281 3.716737 47 H 8.305869 8.710982 10.422556 8.681290 6.876334 48 H 7.049163 7.596736 8.616384 6.950442 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309086 6.827795 4.543889 4.997726 22 C 6.662683 7.301188 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912315 4.342186 7.250772 5.585274 5.076638 26 C 9.127106 9.158258 2.511240 10.494063 10.524943 27 C 8.141653 7.607451 2.482774 9.440374 8.975647 28 C 10.326687 10.156568 3.780616 11.685560 11.535629 29 C 9.463132 8.776823 3.762801 10.745054 10.134842 30 C 10.483379 9.991463 4.273868 11.805611 11.364484 31 C 11.830073 11.210602 5.702421 13.137779 12.573775 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994358 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636828 4.296965 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803173 7.102695 4.405637 5.371486 43 H 7.581469 8.341008 2.220580 8.923393 9.593665 44 H 5.798614 4.892381 7.953320 6.368242 5.533440 45 H 9.240199 9.540833 2.745885 10.611498 10.883338 46 H 7.392136 6.661569 2.670899 8.643586 8.015167 47 H 11.250884 11.180219 4.655769 12.619482 12.558921 48 H 9.811386 8.868665 4.630109 11.037421 10.191865 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823623 2.538609 9.812087 0.000000 25 C 2.091004 7.662913 5.632884 7.947035 0.000000 26 C 8.830079 3.025596 11.106152 1.403782 9.024601 27 C 8.033565 3.778126 9.784113 1.403217 7.808584 28 C 9.876274 4.409581 12.213754 2.425957 9.857685 29 C 9.168176 4.960033 11.019561 2.426841 8.752793 30 C 10.034849 5.219181 12.180251 2.803777 9.738270 31 C 11.263766 6.624105 13.452009 4.232348 10.818154 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198200 3.824871 6.132031 4.664011 3.871289 34 H 2.646796 4.614959 5.108078 6.065506 4.137734 35 H 6.410641 4.871329 5.727625 4.901478 6.527761 36 H 6.153627 5.781523 4.316186 6.398551 6.582317 37 H 7.009714 4.634090 5.932931 5.355601 7.593208 38 H 3.677139 5.671149 5.124484 5.635216 3.138936 39 H 4.687768 7.285969 3.372922 7.434891 4.276762 40 H 5.058226 8.515226 2.162735 9.990025 6.336397 41 H 5.779351 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945168 5.175810 8.213257 3.150622 43 H 7.614985 1.080595 9.826207 2.948837 8.471456 44 H 3.136753 8.480562 6.223362 8.508587 1.081491 45 H 8.948285 2.727844 11.342772 2.165836 9.368843 46 H 7.467798 4.044525 8.888552 2.147345 7.142414 47 H 10.706125 5.068220 13.198765 3.408811 10.746310 48 H 9.523134 5.902198 11.179712 3.409988 8.888014 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708897 5.020594 6.821942 6.255242 7.063170 34 H 7.066272 6.558275 8.293719 7.864124 8.652195 35 H 6.255150 4.669628 7.192834 5.859462 7.028252 36 H 7.706673 6.350820 8.763925 7.593292 8.719445 37 H 6.541377 5.516124 7.632996 6.770997 7.737944 38 H 6.935035 5.329303 7.797758 6.404616 7.571082 39 H 8.812803 7.054089 9.703376 8.131130 9.404824 40 H 11.149470 10.262004 12.389700 11.594128 12.599190 41 H 11.223878 9.516799 12.161595 10.598433 11.881928 42 H 9.152438 8.580861 10.278421 9.771179 10.565853 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583575 8.222375 10.304541 9.046115 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382973 3.251867 0.000000 34 H 10.015388 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045570 2.473855 4.854831 4.877628 1.774130 38 H 8.740976 4.034335 2.601023 3.460932 3.492713 39 H 10.555320 4.319345 4.530198 4.581150 3.546233 40 H 13.958039 4.494155 6.149627 4.650795 6.438177 41 H 13.028374 5.806305 6.602088 6.116052 5.556433 42 H 11.840589 4.914941 3.580305 2.546705 6.846373 43 H 6.634977 5.143112 4.667219 5.397808 5.926897 44 H 11.045018 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867836 7.052015 6.736322 46 H 4.596554 5.573831 4.583437 6.086208 3.783265 47 H 2.676188 8.956407 7.685636 9.113506 8.221655 48 H 2.676179 8.048935 6.776274 8.410567 6.060072 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420180 7.187040 4.508446 5.357778 4.701721 43 H 6.815415 5.592395 6.667607 8.347275 9.354872 44 H 7.266355 8.338939 3.662966 4.661075 7.154618 45 H 8.031788 6.782184 7.433331 9.307398 11.178182 46 H 5.501022 4.869563 4.466238 6.052948 9.516962 47 H 9.758065 8.562479 8.810647 10.753760 13.285685 48 H 7.826465 7.161964 6.521056 8.117813 11.943935 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485519 7.610393 0.000000 44 H 5.807100 4.167826 9.291374 0.000000 45 H 11.654811 9.148489 2.249661 10.009548 0.000000 46 H 8.508386 8.075596 4.798840 7.532998 4.298456 47 H 13.207275 11.061214 4.700574 11.198707 2.451503 48 H 10.550658 10.212764 6.348173 9.066568 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011315087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003133 -0.000002098 2 9 0.000000302 -0.000002320 -0.000000776 3 9 -0.000000174 0.000001412 -0.000000222 4 8 -0.000000197 0.000001486 0.000000606 5 7 -0.000000003 -0.000001022 0.000002954 6 7 0.000000096 -0.000000236 -0.000001375 7 7 -0.000000170 0.000000324 0.000003813 8 7 -0.000000073 -0.000001103 0.000005236 9 7 -0.000000342 0.000002411 0.000000000 10 6 -0.000000029 0.000000083 0.000000084 11 6 0.000000108 -0.000000385 -0.000001681 12 6 0.000000101 -0.000001316 0.000001305 13 6 -0.000000069 0.000000410 0.000000006 14 6 -0.000000026 0.000001092 -0.000002856 15 6 0.000000182 -0.000001070 -0.000001644 16 6 0.000000131 -0.000000771 -0.000000421 17 6 -0.000000236 0.000001989 0.000000358 18 6 0.000000215 -0.000001206 -0.000001445 19 6 0.000000087 -0.000000486 -0.000000485 20 6 -0.000000287 0.000002352 0.000000260 21 6 0.000000128 -0.000001926 0.000003815 22 6 0.000000401 -0.000002806 -0.000001872 23 6 -0.000000127 0.000001095 -0.000000139 24 6 0.000000094 -0.000000445 -0.000001162 25 6 -0.000000258 0.000000301 0.000005130 26 6 0.000000175 -0.000001358 -0.000001288 27 6 -0.000000139 0.000001217 -0.000000710 28 6 0.000000097 -0.000000658 -0.000000870 29 6 -0.000000326 0.000001967 -0.000000512 30 6 -0.000000190 0.000001022 -0.000000530 31 6 0.000000037 0.000001893 -0.000000378 32 1 0.000000244 -0.000001351 -0.000002131 33 1 0.000000126 -0.000001502 0.000001435 34 1 0.000000271 -0.000002508 0.000000881 35 1 -0.000000156 0.000002072 -0.000002444 36 1 -0.000000077 0.000001576 -0.000002909 37 1 0.000000070 0.000000722 -0.000004101 38 1 -0.000000253 0.000001533 0.000001805 39 1 -0.000000383 0.000002947 0.000000650 40 1 0.000000204 -0.000001456 -0.000000823 41 1 -0.000000452 0.000003571 0.000000533 42 1 0.000000230 -0.000003034 0.000003439 43 1 0.000000526 -0.000003808 -0.000002022 44 1 -0.000000370 0.000001192 0.000006078 45 1 0.000000387 -0.000002644 -0.000001618 46 1 -0.000000199 0.000001935 -0.000000647 47 1 0.000000227 -0.000001333 -0.000001090 48 1 -0.000000371 0.000003274 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000021 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 Trust test= 0.00D+00 RLast= 9.28D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.52045565D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56957 0.43043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000005 0.000004 NO Predicted change in Energy=-7.576442D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562698 2 9 0 -3.569188 -1.142767 1.731906 3 9 0 -7.010343 -1.112180 -1.438206 4 8 0 -0.873559 0.290274 -1.258480 5 7 0 -2.130716 2.040710 0.730752 6 7 0 1.550276 -1.017723 0.229858 7 7 0 -1.823377 2.743142 -0.382139 8 7 0 -3.484786 3.761555 0.751159 9 7 0 8.660963 0.929665 -1.670679 10 6 0 -1.561303 -0.209814 -0.138800 11 6 0 -0.886714 -1.562264 0.256172 12 6 0 -1.438146 0.801591 1.025632 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805310 -2.513695 -0.940739 15 6 0 0.478424 -1.383335 0.866205 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519363 -0.242479 -1.770090 18 6 0 2.652168 -0.968557 1.055225 19 6 0 -5.304170 -1.134885 0.170772 20 6 0 -4.851002 -0.456603 -2.113593 21 6 0 -3.122149 2.659642 1.390307 22 6 0 2.404218 -1.316038 2.361012 23 6 0 -5.722417 -0.899782 -1.130731 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665701 3.762725 -0.326423 26 6 0 5.113808 -0.522469 1.273537 27 6 0 4.033867 -0.212317 -0.863935 28 6 0 6.325762 -0.139204 0.723648 29 6 0 5.240874 0.172577 -1.425720 30 6 0 6.396819 0.211573 -0.633213 31 6 0 7.644693 0.607338 -1.205053 32 1 0 -1.527030 -2.012006 1.020951 33 1 0 -0.380155 1.026614 1.182503 34 1 0 -1.859326 0.401277 1.947620 35 1 0 -0.152185 -2.100511 -1.710753 36 1 0 -1.796840 -2.677959 -1.370248 37 1 0 -0.403919 -3.479709 -0.623564 38 1 0 -1.072262 1.245536 -1.315172 39 1 0 -2.815623 0.095726 -2.522175 40 1 0 -5.989074 -1.482690 0.934829 41 1 0 -5.210876 -0.286112 -3.121966 42 1 0 -3.535541 2.282936 2.315550 43 1 0 3.087329 -1.361049 3.197085 44 1 0 -2.680006 4.529056 -1.089414 45 1 0 5.080895 -0.791475 2.324011 46 1 0 3.135429 -0.244020 -1.469692 47 1 0 7.219374 -0.110106 1.337852 48 1 0 5.294586 0.443775 -2.474769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611008 4.273456 6.297563 0.000000 5 N 5.075913 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722131 3.130652 4.811923 7 N 5.930662 4.755768 6.548541 2.772488 1.351441 8 N 7.156474 5.002136 6.401262 4.786120 2.189802 9 N 9.352683 12.862704 15.805474 9.564823 11.111328 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672589 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372189 4.139045 2.420111 2.919235 14 C 3.916176 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959270 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140503 5.872914 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641548 11.141222 5.201011 6.619008 25 C 7.072795 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717183 12.437698 6.551352 7.703741 27 C 4.977178 8.087680 11.095679 4.948847 6.754349 28 C 6.077503 9.996687 13.545183 7.479539 8.732931 29 C 6.294682 9.450816 12.318404 6.117852 7.904469 30 C 6.767070 10.331957 13.496382 7.297640 8.827513 31 C 8.191641 11.723468 14.757411 8.524318 10.067795 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270987 3.895894 7.443248 2.596929 2.072904 34 H 3.416331 2.313921 6.347230 3.356059 2.059650 35 H 4.384978 4.944196 6.934364 2.537870 5.198580 36 H 4.784387 3.888624 5.443978 3.110522 5.176052 37 H 3.821413 4.585681 7.064961 3.851812 5.940625 38 H 5.208250 4.606877 6.390209 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866806 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819356 11.113542 6.186077 6.699459 44 H 8.005955 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677437 12.667089 7.032776 7.909935 46 H 4.909746 7.483973 10.182896 4.049946 6.147700 47 H 6.775522 10.845033 14.532566 8.508631 9.613467 48 H 7.118557 9.938798 12.446153 6.288794 8.243826 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717762 12.704492 0.000000 10 C 3.235823 2.974533 4.501509 10.399028 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453636 1.547259 13 C 4.676165 3.424827 4.416698 11.841531 1.535095 14 C 3.026056 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317762 4.702993 12.939795 2.577683 17 C 5.504729 3.703607 4.731826 12.236999 2.548759 18 C 1.377612 5.989427 7.754265 6.865815 4.444629 19 C 6.855702 5.240298 5.255676 14.236511 3.867899 20 C 6.839809 4.733161 5.278845 13.590111 3.844845 21 C 6.058152 2.198941 1.324473 12.296511 3.606686 22 C 2.315172 6.471041 7.940651 7.774611 4.816445 23 C 7.399809 5.388302 5.502414 14.509308 4.332995 24 C 2.454827 6.710398 8.605264 5.395752 5.557502 25 C 6.398171 1.323693 1.353545 11.752726 4.127464 26 C 3.746104 7.844107 9.620891 4.833157 6.830048 27 C 2.830774 6.578311 8.656230 4.833733 5.641963 28 C 4.880664 8.714307 10.557629 3.511189 7.934393 29 C 4.216428 7.589500 9.682805 3.511438 6.933397 30 C 5.073957 8.604854 10.590797 2.591975 7.984593 31 C 6.468516 9.740801 11.732056 1.163403 9.303494 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968739 2.734495 4.159890 9.481132 2.160950 34 H 4.073040 3.303543 3.919835 11.137673 2.194401 35 H 2.799424 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510481 6.986907 11.066655 2.768336 37 H 3.257082 6.387255 7.988586 10.134649 3.502392 38 H 3.793041 1.917694 4.052203 9.744836 1.934180 39 H 5.279634 3.545859 4.959919 11.538307 2.710563 40 H 7.586500 6.078247 5.814404 15.074207 4.730544 41 H 7.581765 5.306428 5.862089 14.000438 4.714285 42 H 6.411707 3.228129 2.153186 12.902560 4.016870 43 H 3.359291 7.332821 8.684257 7.746476 5.836373 44 H 7.099474 2.103222 2.150451 11.912643 4.961054 45 H 4.111195 8.214970 9.827249 5.633539 7.107922 46 H 2.449448 5.890303 8.050096 5.652385 4.881775 47 H 5.847229 9.636947 11.397939 3.494361 8.904534 48 H 4.844671 7.767341 9.924295 3.495017 7.272354 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583408 7.054603 5.333733 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688998 8.337944 6.626006 4.732209 27 C 5.223898 5.877193 7.086942 5.359092 4.123814 28 C 7.366372 7.826529 9.445903 7.698089 5.979929 29 C 6.586787 7.142416 8.357145 6.633822 5.509512 30 C 7.548997 8.030353 9.460033 7.706641 6.310261 31 C 8.923410 9.354767 10.760562 9.011839 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408217 5.626193 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835316 8.594924 6.947808 4.863973 46 H 4.570996 5.313900 6.256707 4.578278 3.716736 47 H 8.305868 8.710989 10.422557 8.681288 6.876334 48 H 7.049163 7.596744 8.616386 6.950439 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827799 4.543888 4.997723 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809832 1.470284 9.276090 9.178012 25 C 4.912316 4.342185 7.250774 5.585275 5.076637 26 C 9.127108 9.158258 2.511239 10.494065 10.524943 27 C 8.141655 7.607450 2.482774 9.440375 8.975645 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463134 8.776822 3.762801 10.745054 10.134841 30 C 10.483381 9.991462 4.273868 11.805613 11.364483 31 C 11.830076 11.210602 5.702421 13.137781 12.573775 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749144 34 H 2.893271 4.122076 4.798583 4.169403 5.116594 35 H 4.550982 3.846256 4.098335 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803169 7.102701 4.405634 5.371482 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798616 4.892381 7.953321 6.368244 5.533441 45 H 9.240201 9.540832 2.745885 10.611500 10.883337 46 H 7.392137 6.661568 2.670899 8.643586 8.015165 47 H 11.250887 11.180219 4.655769 12.619485 12.558921 48 H 9.811388 8.868664 4.630109 11.037422 10.191863 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823630 2.538609 9.812087 0.000000 25 C 2.091004 7.662912 5.632885 7.947040 0.000000 26 C 8.830087 3.025596 11.106153 1.403782 9.024606 27 C 8.033574 3.778126 9.784112 1.403217 7.808591 28 C 9.876284 4.409581 12.213755 2.425957 9.857693 29 C 9.168187 4.960033 11.019561 2.426841 8.752802 30 C 10.034861 5.219181 12.180251 2.803777 9.738279 31 C 11.263779 6.624105 13.452009 4.232348 10.818165 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664018 3.871289 34 H 2.646796 4.614961 5.108078 6.065512 4.137734 35 H 6.410640 4.871330 5.727622 4.901476 6.527761 36 H 6.153625 5.781523 4.316183 6.398549 6.582318 37 H 7.009714 4.634091 5.932930 5.355597 7.593208 38 H 3.677139 5.671146 5.124485 5.635217 3.138935 39 H 4.687765 7.285968 3.372922 7.434889 4.276761 40 H 5.058225 8.515228 2.162735 9.990026 6.336398 41 H 5.779347 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945171 5.175806 8.213266 3.150622 43 H 7.614986 1.080595 9.826208 2.948837 8.471453 44 H 3.136753 8.480560 6.223364 8.508591 1.081491 45 H 8.948292 2.727844 11.342773 2.165836 9.368847 46 H 7.467806 4.044525 8.888551 2.147345 7.142421 47 H 10.706136 5.068220 13.198766 3.408811 10.746318 48 H 9.523145 5.902198 11.179711 3.409988 8.888025 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708903 5.020603 6.821950 6.255252 7.063179 34 H 7.066279 6.558282 8.293726 7.864132 8.652204 35 H 6.255148 4.669626 7.192832 5.859459 7.028249 36 H 7.706672 6.350817 8.763923 7.593290 8.719442 37 H 6.541374 5.516119 7.632991 6.770992 7.737939 38 H 6.935035 5.329306 7.797759 6.404619 7.571084 39 H 8.812801 7.054088 9.703375 8.131129 9.404823 40 H 11.149472 10.262005 12.389703 11.594129 12.599192 41 H 11.223877 9.516797 12.161593 10.598430 11.881926 42 H 9.152448 8.580870 10.278434 9.771191 10.565866 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583579 8.222381 10.304548 9.046124 10.061687 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382983 3.251866 0.000000 34 H 10.015397 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045564 2.473855 4.854832 4.877627 1.774130 38 H 8.740980 4.034335 2.601022 3.460932 3.492714 39 H 10.555319 4.319346 4.530198 4.581150 3.546232 40 H 13.958041 4.494155 6.149628 4.650795 6.438173 41 H 13.028372 5.806307 6.602088 6.116052 5.556431 42 H 11.840603 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143113 4.667218 5.397810 5.926898 44 H 11.045029 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867841 7.052021 6.736320 46 H 4.596554 5.573831 4.583446 6.086214 3.783262 47 H 2.676188 8.956407 7.685643 9.113513 8.221653 48 H 2.676179 8.048935 6.776284 8.410576 6.060068 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712195 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357775 4.701718 43 H 6.815415 5.592396 6.667604 8.347273 9.354875 44 H 7.266356 8.338940 3.662966 4.661074 7.154620 45 H 8.031787 6.782181 7.433330 9.307397 11.178185 46 H 5.501020 4.869558 4.466241 6.052947 9.516962 47 H 9.758062 8.562474 8.810648 10.753759 13.285688 48 H 7.826462 7.161958 6.521061 8.117812 11.943936 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807100 4.167826 9.291371 0.000000 45 H 11.654810 9.148499 2.249662 10.009551 0.000000 46 H 8.508383 8.075604 4.798840 7.533004 4.298456 47 H 13.207273 11.061226 4.700575 11.198713 2.451503 48 H 10.550655 10.212776 6.348173 9.066578 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010066640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2309 2054. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2882 1265. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.81D-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 0.000000429 -0.000003152 -0.000002105 2 9 0.000000318 -0.000002320 -0.000000741 3 9 -0.000000138 0.000001420 -0.000000206 4 8 -0.000000198 0.000001467 0.000000597 5 7 0.000000038 -0.000001009 0.000002902 6 7 0.000000076 -0.000000243 -0.000001333 7 7 -0.000000183 0.000000428 0.000003674 8 7 -0.000000047 -0.000001127 0.000005273 9 7 -0.000000268 0.000002442 -0.000000031 10 6 0.000000022 0.000000059 0.000000078 11 6 0.000000109 -0.000000374 -0.000001670 12 6 0.000000133 -0.000001399 0.000001319 13 6 -0.000000019 0.000000438 -0.000000010 14 6 -0.000000019 0.000001090 -0.000002859 15 6 0.000000220 -0.000001055 -0.000001663 16 6 0.000000068 -0.000000794 -0.000000380 17 6 -0.000000283 0.000001989 0.000000294 18 6 0.000000176 -0.000001191 -0.000001515 19 6 0.000000062 -0.000000478 -0.000000515 20 6 -0.000000308 0.000002337 0.000000294 21 6 -0.000000017 -0.000001818 0.000003903 22 6 0.000000420 -0.000002815 -0.000001852 23 6 -0.000000121 0.000001107 -0.000000167 24 6 0.000000117 -0.000000446 -0.000001152 25 6 -0.000000192 0.000000174 0.000005152 26 6 0.000000212 -0.000001346 -0.000001301 27 6 -0.000000104 0.000001229 -0.000000754 28 6 0.000000109 -0.000000608 -0.000001034 29 6 -0.000000171 0.000001972 -0.000000413 30 6 -0.000000070 0.000001067 -0.000000596 31 6 -0.000000335 0.000001771 -0.000000208 32 1 0.000000238 -0.000001353 -0.000002128 33 1 0.000000127 -0.000001491 0.000001432 34 1 0.000000256 -0.000002511 0.000000898 35 1 -0.000000158 0.000002072 -0.000002440 36 1 -0.000000082 0.000001575 -0.000002911 37 1 0.000000066 0.000000728 -0.000004102 38 1 -0.000000261 0.000001557 0.000001814 39 1 -0.000000372 0.000002943 0.000000652 40 1 0.000000210 -0.000001452 -0.000000821 41 1 -0.000000444 0.000003570 0.000000539 42 1 0.000000236 -0.000003039 0.000003450 43 1 0.000000543 -0.000003811 -0.000002000 44 1 -0.000000374 0.000001186 0.000006081 45 1 0.000000382 -0.000002646 -0.000001602 46 1 -0.000000206 0.000001928 -0.000000644 47 1 0.000000194 -0.000001334 -0.000001087 48 1 -0.000000392 0.000003263 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000016 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 Trust test= 0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.81366094D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930382D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 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2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 -0.00000 -0.00000 -0.72532 D7 1.39714 -0.00000 0.00000 -0.00000 -0.00000 1.39714 D8 3.11390 -0.00000 0.00000 0.00000 0.00000 3.11390 D9 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 0.00000 0.00000 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1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 0.00000 0.00000 0.00000 0.00000 -0.98915 D53 2.15745 0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07246 0.00000 0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92770 0.00000 0.00000 0.00000 0.00000 1.92770 D64 -1.24523 0.00000 0.00000 0.00000 0.00000 -1.24522 D65 -2.17224 0.00000 0.00000 0.00000 0.00000 -2.17224 D66 0.93802 0.00000 0.00000 0.00000 0.00000 0.93802 D67 -0.11002 0.00000 0.00000 0.00000 0.00000 -0.11002 D68 3.00024 0.00000 0.00000 0.00000 0.00000 3.00024 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11818 -0.00000 0.00000 0.00000 0.00000 -3.11818 D90 0.02376 -0.00000 0.00000 0.00000 0.00000 0.02376 D91 0.02250 -0.00000 0.00000 0.00000 0.00000 0.02250 D92 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 -0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000005 0.000004 NO Predicted change in Energy=-3.032601D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562695 2 9 0 -3.569186 -1.142763 1.731908 3 9 0 -7.010346 -1.112176 -1.438198 4 8 0 -0.873559 0.290270 -1.258484 5 7 0 -2.130711 2.040709 0.730748 6 7 0 1.550275 -1.017724 0.229858 7 7 0 -1.823375 2.743139 -0.382145 8 7 0 -3.484778 3.761557 0.751156 9 7 0 8.660960 0.929677 -1.670673 10 6 0 -1.561303 -0.209816 -0.138803 11 6 0 -0.886715 -1.562266 0.256170 12 6 0 -1.438143 0.801590 1.025628 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805311 -2.513698 -0.940740 15 6 0 0.478423 -1.383339 0.866204 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519365 -0.242481 -1.770090 18 6 0 2.652167 -0.968560 1.055225 19 6 0 -5.304170 -1.134880 0.170777 20 6 0 -4.851005 -0.456604 -2.113590 21 6 0 -3.122141 2.659645 1.390305 22 6 0 2.404217 -1.316044 2.361010 23 6 0 -5.722419 -0.899780 -1.130726 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665697 3.762724 -0.326428 26 6 0 5.113806 -0.522471 1.273538 27 6 0 4.033865 -0.212313 -0.863933 28 6 0 6.325760 -0.139203 0.723650 29 6 0 5.240872 0.172584 -1.425717 30 6 0 6.396817 0.211579 -0.633210 31 6 0 7.644690 0.607347 -1.205048 32 1 0 -1.527031 -2.012008 1.020949 33 1 0 -0.380151 1.026612 1.182497 34 1 0 -1.859322 0.401277 1.947617 35 1 0 -0.152186 -2.100515 -1.710754 36 1 0 -1.796842 -2.677961 -1.370250 37 1 0 -0.403922 -3.479713 -0.623565 38 1 0 -1.072262 1.245531 -1.315177 39 1 0 -2.815625 0.095721 -2.522177 40 1 0 -5.989074 -1.482683 0.934835 41 1 0 -5.210880 -0.286114 -3.121963 42 1 0 -3.535531 2.282940 2.315550 43 1 0 3.087328 -1.361058 3.197083 44 1 0 -2.680003 4.529054 -1.089420 45 1 0 5.080894 -0.791481 2.324011 46 1 0 3.135427 -0.244015 -1.469690 47 1 0 7.219372 -0.110106 1.337854 48 1 0 5.294584 0.443786 -2.474765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075917 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130653 4.811919 7 N 5.930666 4.755766 6.548540 2.772488 1.351441 8 N 7.156477 5.002134 6.401263 4.786121 2.189802 9 N 9.352683 12.862699 15.805474 9.564821 11.111317 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959272 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008938 10.154286 5.140506 5.872914 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641545 11.141222 5.201011 6.619003 25 C 7.072799 5.396002 6.623945 4.017265 2.090255 26 C 4.702403 8.717180 12.437698 6.551353 7.703736 27 C 4.977178 8.087677 11.095680 4.948846 6.754341 28 C 6.077503 9.996683 13.545183 7.479539 8.732924 29 C 6.294682 9.450812 12.318405 6.117850 7.904459 30 C 6.767070 10.331953 13.496383 7.297639 8.827504 31 C 8.191640 11.723464 14.757412 8.524316 10.067785 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270992 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944199 6.934368 2.537869 5.198580 36 H 4.784385 3.888628 5.443981 3.110520 5.176052 37 H 3.821410 4.585683 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475228 6.139363 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186080 6.699459 44 H 8.005960 6.396878 7.120182 4.610760 3.131548 45 H 4.433124 8.677434 12.667089 7.032778 7.909932 46 H 4.909746 7.483970 10.182897 4.049943 6.147691 47 H 6.775522 10.845028 14.532566 8.508631 9.613461 48 H 7.118557 9.938795 12.446155 6.288791 8.243814 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613555 10.717752 12.704478 0.000000 10 C 3.235822 2.974532 4.501509 10.399025 0.000000 11 C 2.497226 4.452111 5.944580 10.053885 1.562112 12 C 3.588007 2.428959 3.609080 10.453627 1.547259 13 C 4.676164 3.424826 4.416699 11.841529 1.535095 14 C 3.026058 5.383570 7.029999 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317760 4.702993 12.939793 2.577683 17 C 5.504729 3.703607 4.731828 12.236999 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444629 19 C 6.855702 5.240296 5.255676 14.236509 3.867899 20 C 6.839809 4.733160 5.278848 13.590112 3.844845 21 C 6.058148 2.198942 1.324473 12.296497 3.606687 22 C 2.315172 6.471043 7.940650 7.774611 4.816446 23 C 7.399809 5.388300 5.502415 14.509308 4.332995 24 C 2.454827 6.710395 8.605258 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752714 4.127464 26 C 3.746104 7.844105 9.620885 4.833157 6.830047 27 C 2.830774 6.578304 8.656221 4.833733 5.641961 28 C 4.880664 8.714303 10.557620 3.511189 7.934391 29 C 4.216428 7.589491 9.682793 3.511438 6.933394 30 C 5.073957 8.604847 10.590786 2.591975 7.984590 31 C 6.468516 9.740792 11.732043 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481121 2.160950 34 H 4.073035 3.303544 3.919835 11.137664 2.194402 35 H 2.799426 5.293303 7.178514 9.319614 2.833969 36 H 4.064471 5.510480 6.986908 11.066658 2.768336 37 H 3.257085 6.387254 7.988587 10.134655 3.502392 38 H 3.793041 1.917694 4.052203 9.744832 1.934180 39 H 5.279635 3.545859 4.959922 11.538308 2.710563 40 H 7.586499 6.078245 5.814404 15.074205 4.730544 41 H 7.581766 5.306427 5.862092 14.000440 4.714285 42 H 6.411702 3.228129 2.153186 12.902545 4.016871 43 H 3.359291 7.332824 8.684257 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912632 4.961053 45 H 4.111195 8.214970 9.827245 5.633539 7.107922 46 H 2.449448 5.890294 8.050086 5.652385 4.881772 47 H 5.847229 9.636943 11.397930 3.494361 8.904533 48 H 4.844671 7.767330 9.924281 3.495017 7.272351 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583402 7.054603 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688993 8.337944 6.626007 4.732208 27 C 5.223898 5.877186 7.086941 5.359095 4.123814 28 C 7.366372 7.826523 9.445902 7.698091 5.979929 29 C 6.586788 7.142407 8.357144 6.633826 5.509512 30 C 7.548997 8.030346 9.460031 7.706644 6.310261 31 C 8.923410 9.354758 10.760560 9.011842 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408218 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835313 8.594924 6.947808 4.863973 46 H 4.570996 5.313891 6.256706 4.578282 3.716736 47 H 8.305868 8.710984 10.422556 8.681289 6.876334 48 H 7.049163 7.596734 8.616384 6.950443 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827795 4.543888 4.997725 22 C 6.662682 7.301188 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912314 4.342185 7.250772 5.585274 5.076637 26 C 9.127106 9.158259 2.511239 10.494063 10.524944 27 C 8.141653 7.607451 2.482774 9.440374 8.975647 28 C 10.326687 10.156569 3.780616 11.685561 11.535630 29 C 9.463132 8.776823 3.762801 10.745053 10.134842 30 C 10.483379 9.991463 4.273868 11.805611 11.364484 31 C 11.830073 11.210602 5.702421 13.137779 12.573776 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550985 3.846258 4.098336 5.569161 4.994358 36 H 3.348039 3.009738 5.347772 4.130039 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803172 7.102695 4.405636 5.371485 43 H 7.581469 8.341008 2.220580 8.923392 9.593665 44 H 5.798614 4.892380 7.953320 6.368242 5.533440 45 H 9.240199 9.540833 2.745885 10.611498 10.883338 46 H 7.392135 6.661569 2.670899 8.643586 8.015166 47 H 11.250885 11.180219 4.655769 12.619483 12.558922 48 H 9.811386 8.868665 4.630109 11.037421 10.191865 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078045 8.854812 0.000000 24 C 7.823623 2.538609 9.812087 0.000000 25 C 2.091004 7.662913 5.632884 7.947035 0.000000 26 C 8.830080 3.025596 11.106152 1.403782 9.024603 27 C 8.033564 3.778126 9.784113 1.403217 7.808583 28 C 9.876275 4.409581 12.213755 2.425957 9.857687 29 C 9.168175 4.960033 11.019561 2.426841 8.752792 30 C 10.034849 5.219181 12.180251 2.803777 9.738270 31 C 11.263766 6.624105 13.452009 4.232348 10.818154 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664011 3.871290 34 H 2.646796 4.614959 5.108078 6.065506 4.137734 35 H 6.410641 4.871330 5.727625 4.901478 6.527761 36 H 6.153627 5.781523 4.316186 6.398551 6.582317 37 H 7.009714 4.634090 5.932931 5.355600 7.593208 38 H 3.677139 5.671149 5.124484 5.635216 3.138936 39 H 4.687768 7.285969 3.372922 7.434891 4.276762 40 H 5.058225 8.515226 2.162735 9.990025 6.336396 41 H 5.779350 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945168 5.175809 8.213257 3.150622 43 H 7.614985 1.080595 9.826207 2.948837 8.471456 44 H 3.136752 8.480562 6.223362 8.508587 1.081491 45 H 8.948287 2.727845 11.342773 2.165836 9.368846 46 H 7.467795 4.044525 8.888552 2.147345 7.142412 47 H 10.706127 5.068220 13.198766 3.408811 10.746313 48 H 9.523132 5.902198 11.179711 3.409988 8.888012 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708898 5.020593 6.821943 6.255241 7.063170 34 H 7.066273 6.558274 8.293719 7.864123 8.652195 35 H 6.255150 4.669629 7.192834 5.859462 7.028252 36 H 7.706673 6.350820 8.763924 7.593293 8.719445 37 H 6.541376 5.516124 7.632995 6.770998 7.737944 38 H 6.935036 5.329303 7.797758 6.404615 7.571082 39 H 8.812803 7.054089 9.703376 8.131130 9.404824 40 H 11.149470 10.262003 12.389700 11.594128 12.599190 41 H 11.223878 9.516799 12.161595 10.598433 11.881929 42 H 9.152440 8.580860 10.278423 9.771178 10.565853 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583576 8.222374 10.304543 9.046115 10.061679 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382973 3.251867 0.000000 34 H 10.015388 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045570 2.473855 4.854831 4.877628 1.774130 38 H 8.740976 4.034335 2.601023 3.460932 3.492713 39 H 10.555320 4.319344 4.530199 4.581150 3.546233 40 H 13.958039 4.494155 6.149627 4.650794 6.438177 41 H 13.028374 5.806305 6.602088 6.116052 5.556433 42 H 11.840589 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667219 5.397808 5.926897 44 H 11.045019 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867838 7.052016 6.736321 46 H 4.596554 5.573831 4.583435 6.086206 3.783266 47 H 2.676188 8.956407 7.685637 9.113507 8.221654 48 H 2.676179 8.048935 6.776272 8.410566 6.060072 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357778 4.701720 43 H 6.815415 5.592395 6.667607 8.347275 9.354872 44 H 7.266355 8.338939 3.662966 4.661075 7.154617 45 H 8.031788 6.782182 7.433332 9.307399 11.178182 46 H 5.501023 4.869564 4.466237 6.052947 9.516962 47 H 9.758064 8.562478 8.810648 10.753761 13.285685 48 H 7.826466 7.161965 6.521055 8.117813 11.943935 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610393 0.000000 44 H 5.807100 4.167826 9.291374 0.000000 45 H 11.654812 9.148492 2.249662 10.009551 0.000000 46 H 8.508385 8.075594 4.798840 7.532995 4.298456 47 H 13.207275 11.061216 4.700575 11.198709 2.451503 48 H 10.550658 10.212762 6.348173 9.066566 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011455948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000423 -0.000003133 -0.000002064 2 9 0.000000305 -0.000002325 -0.000000766 3 9 -0.000000135 0.000001419 -0.000000209 4 8 -0.000000205 0.000001471 0.000000618 5 7 0.000000092 -0.000001081 0.000002894 6 7 0.000000084 -0.000000236 -0.000001316 7 7 -0.000000227 0.000000470 0.000003700 8 7 -0.000000062 -0.000001123 0.000005217 9 7 -0.000000277 0.000002435 -0.000000029 10 6 0.000000027 0.000000087 0.000000055 11 6 0.000000132 -0.000000405 -0.000001661 12 6 0.000000144 -0.000001407 0.000001319 13 6 -0.000000001 0.000000435 0.000000026 14 6 -0.000000021 0.000001103 -0.000002850 15 6 0.000000229 -0.000001057 -0.000001707 16 6 0.000000068 -0.000000802 -0.000000349 17 6 -0.000000309 0.000001996 0.000000259 18 6 0.000000179 -0.000001184 -0.000001562 19 6 0.000000060 -0.000000481 -0.000000521 20 6 -0.000000301 0.000002340 0.000000299 21 6 -0.000000038 -0.000001774 0.000003890 22 6 0.000000432 -0.000002812 -0.000001862 23 6 -0.000000124 0.000001102 -0.000000171 24 6 0.000000092 -0.000000445 -0.000001149 25 6 -0.000000171 0.000000188 0.000005169 26 6 0.000000175 -0.000001358 -0.000001282 27 6 -0.000000125 0.000001215 -0.000000703 28 6 0.000000123 -0.000000614 -0.000000997 29 6 -0.000000219 0.000001972 -0.000000454 30 6 -0.000000099 0.000001049 -0.000000575 31 6 -0.000000220 0.000001807 -0.000000258 32 1 0.000000230 -0.000001349 -0.000002130 33 1 0.000000132 -0.000001490 0.000001436 34 1 0.000000253 -0.000002514 0.000000903 35 1 -0.000000157 0.000002071 -0.000002446 36 1 -0.000000087 0.000001576 -0.000002914 37 1 0.000000068 0.000000725 -0.000004101 38 1 -0.000000261 0.000001544 0.000001818 39 1 -0.000000369 0.000002951 0.000000656 40 1 0.000000210 -0.000001455 -0.000000822 41 1 -0.000000440 0.000003570 0.000000547 42 1 0.000000234 -0.000003063 0.000003458 43 1 0.000000539 -0.000003814 -0.000001997 44 1 -0.000000373 0.000001183 0.000006092 45 1 0.000000378 -0.000002640 -0.000001611 46 1 -0.000000206 0.000001927 -0.000000650 47 1 0.000000204 -0.000001332 -0.000001084 48 1 -0.000000388 0.000003257 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000018 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 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.18802214D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930381D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 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2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 -0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 0.00000 0.00000 0.00001 0.00001 3.14025 D5 -2.80458 0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 -0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11390 0.00000 0.00000 -0.00000 -0.00000 3.11390 D9 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 -0.00000 0.00000 -0.00000 -0.00000 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3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000043 0.000004 NO Predicted change in Energy=-3.656407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714501 2.562692 2 9 0 -3.569189 -1.142784 1.731897 3 9 0 -7.010339 -1.112179 -1.438220 4 8 0 -0.873560 0.290293 -1.258472 5 7 0 -2.130727 2.040707 0.730773 6 7 0 1.550279 -1.017719 0.229851 7 7 0 -1.823388 2.743151 -0.382110 8 7 0 -3.484806 3.761545 0.751191 9 7 0 8.660978 0.929624 -1.670688 10 6 0 -1.561305 -0.209807 -0.138798 11 6 0 -0.886712 -1.562258 0.256165 12 6 0 -1.438153 0.801588 1.025643 13 6 0 -3.038210 -0.457598 -0.476239 14 6 0 -0.805305 -2.513680 -0.940753 15 6 0 0.478426 -1.383330 0.866198 16 6 0 -3.968980 -0.907499 0.461847 17 6 0 -3.519362 -0.242463 -1.770091 18 6 0 2.652170 -0.968550 1.055220 19 6 0 -5.304169 -1.134893 0.170761 20 6 0 -4.851000 -0.456589 -2.113598 21 6 0 -3.122165 2.659628 1.390330 22 6 0 2.404217 -1.316027 2.361007 23 6 0 -5.722414 -0.899780 -1.130741 24 6 0 3.948881 -0.565542 0.491429 25 6 0 -2.665717 3.762730 -0.326388 26 6 0 5.113797 -0.522401 1.273550 27 6 0 4.033888 -0.212391 -0.863959 28 6 0 6.325754 -0.139146 0.723660 29 6 0 5.240898 0.172492 -1.425745 30 6 0 6.396829 0.211553 -0.633220 31 6 0 7.644706 0.607306 -1.205060 32 1 0 -1.527026 -2.012007 1.020940 33 1 0 -0.380163 1.026614 1.182518 34 1 0 -1.859333 0.401265 1.947627 35 1 0 -0.152182 -2.100489 -1.710765 36 1 0 -1.796835 -2.677945 -1.370263 37 1 0 -0.403911 -3.479696 -0.623586 38 1 0 -1.072266 1.245554 -1.315156 39 1 0 -2.815622 0.095751 -2.522172 40 1 0 -5.989073 -1.482708 0.934813 41 1 0 -5.210873 -0.286089 -3.121969 42 1 0 -3.535559 2.282911 2.315568 43 1 0 3.087328 -1.361041 3.197080 44 1 0 -2.680023 4.529068 -1.089372 45 1 0 5.080870 -0.791342 2.324040 46 1 0 3.135461 -0.244144 -1.469729 47 1 0 7.219354 -0.109997 1.337878 48 1 0 5.294623 0.443631 -2.474808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611001 4.273457 6.297563 0.000000 5 N 5.075901 3.634011 6.201277 2.932833 0.000000 6 N 2.562361 5.336735 8.722131 3.130654 4.811933 7 N 5.930649 4.755769 6.548542 2.772490 1.351442 8 N 7.156462 5.002135 6.401258 4.786120 2.189802 9 N 9.352683 12.862716 15.805480 9.564836 11.111364 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672577 2.969965 6.386109 2.407773 1.449835 13 C 5.017653 2.372190 4.139045 2.420111 2.919234 14 C 3.916181 4.081846 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980078 4.400980 5.660123 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661203 21 C 5.959258 3.843805 6.111066 4.205488 1.342025 22 C 1.711993 6.008942 10.154287 5.140497 5.872908 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641554 11.141223 5.201013 6.619021 25 C 7.072782 5.396004 6.623945 4.017266 2.090255 26 C 4.702402 8.717179 12.437693 6.551339 7.703717 27 C 4.977179 8.087699 11.095690 4.948876 6.754412 28 C 6.077503 9.996686 13.545180 7.479531 8.732919 29 C 6.294683 9.450835 12.318415 6.117880 7.904533 30 C 6.767070 10.331966 13.496387 7.297650 8.827541 31 C 8.191641 11.723480 14.757416 8.524330 10.067828 32 H 2.767166 2.330545 6.076503 3.305045 4.107693 33 H 3.270973 3.895894 7.443248 2.596929 2.072904 34 H 3.416320 2.313921 6.347230 3.356059 2.059650 35 H 4.384982 4.944194 6.934360 2.537871 5.198581 36 H 4.784391 3.888618 5.443975 3.110525 5.176051 37 H 3.821422 4.585678 7.064960 3.851813 5.940625 38 H 5.208241 4.606877 6.390208 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325164 3.851439 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755746 5.453889 42 H 5.866795 3.475225 6.139353 4.881652 2.131617 43 H 2.446110 6.819356 11.113542 6.186071 6.699452 44 H 8.005942 6.396880 7.120183 4.610761 3.131548 45 H 4.433123 8.677422 12.667078 7.032749 7.909875 46 H 4.909748 7.484003 10.182914 4.050000 6.147803 47 H 6.775521 10.845025 14.532559 8.508615 9.613434 48 H 7.118558 9.938825 12.446171 6.288837 8.243920 6 7 8 9 10 6 N 0.000000 7 N 5.089231 0.000000 8 N 6.961698 2.254287 0.000000 9 N 7.613556 10.717801 12.704540 0.000000 10 C 3.235827 2.974534 4.501508 10.399041 0.000000 11 C 2.497226 4.452113 5.944580 10.053886 1.562112 12 C 3.588021 2.428959 3.609080 10.453662 1.547259 13 C 4.676167 3.424828 4.416696 11.841542 1.535095 14 C 3.026052 5.383573 7.029997 10.099489 2.553919 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525233 4.317763 4.702990 12.939806 2.577683 17 C 5.504730 3.703608 4.731822 12.237007 2.548759 18 C 1.377612 5.989430 7.754270 6.865815 4.444630 19 C 6.855704 5.240299 5.255672 14.236520 3.867899 20 C 6.839809 4.733162 5.278841 13.590118 3.844845 21 C 6.058163 2.198942 1.324473 12.296553 3.606685 22 C 2.315172 6.471033 7.940645 7.774610 4.816442 23 C 7.399810 5.388302 5.502410 14.509316 4.332995 24 C 2.454827 6.710410 8.605280 5.395752 5.557506 25 C 6.398181 1.323693 1.353545 11.752772 4.127465 26 C 3.746105 7.844079 9.620864 4.833157 6.830038 27 C 2.830775 6.578380 8.656306 4.833733 5.641989 28 C 4.880665 8.714292 10.557615 3.511189 7.934388 29 C 4.216428 7.589572 9.682885 3.511438 6.933422 30 C 5.073958 8.604883 10.590833 2.591975 7.984603 31 C 6.468517 9.740836 11.732100 1.163403 9.303506 32 H 3.329300 4.966680 6.102424 10.940452 2.143384 33 H 2.968751 2.734494 4.159891 9.481162 2.160951 34 H 4.073049 3.303544 3.919835 11.137699 2.194402 35 H 2.799421 5.293307 7.178513 9.319603 2.833970 36 H 4.064467 5.510484 6.986905 11.066647 2.768336 37 H 3.257076 6.387257 7.988585 10.134631 3.502392 38 H 3.793046 1.917695 4.052203 9.744858 1.934180 39 H 5.279635 3.545860 4.959916 11.538315 2.710563 40 H 7.586502 6.078249 5.814402 15.074216 4.730544 41 H 7.581765 5.306428 5.862084 14.000444 4.714285 42 H 6.411717 3.228129 2.153186 12.902602 4.016868 43 H 3.359291 7.332812 8.684251 7.746476 5.836369 44 H 7.099483 2.103222 2.150451 11.912692 4.961054 45 H 4.111197 8.214905 9.827178 5.633538 7.107899 46 H 2.449448 5.890418 8.050215 5.652385 4.881820 47 H 5.847230 9.636908 11.397898 3.494361 8.904521 48 H 4.844671 7.767449 9.924414 3.495017 7.272391 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457018 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834903 5.829559 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634313 6.129022 5.439162 22 C 3.914231 4.585990 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583419 7.054607 5.333730 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174340 6.688980 8.337936 6.626017 4.732209 27 C 5.223898 5.877243 7.086961 5.359069 4.123815 28 C 7.366373 7.826521 9.445898 7.698096 5.979929 29 C 6.586788 7.142464 8.357165 6.633801 5.509512 30 C 7.548998 8.030375 9.460041 7.706634 6.310262 31 C 8.923411 9.354791 10.760571 9.011831 7.720642 32 H 1.094147 2.815002 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190907 3.542923 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703084 4.011772 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751530 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092851 3.427756 5.608217 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103220 2.873557 3.943593 6.408213 5.626194 43 H 4.947976 5.465536 7.199424 5.796795 3.498554 44 H 6.490816 4.462021 5.036970 7.289510 6.982585 45 H 6.362582 6.835270 8.594906 6.947832 4.863974 46 H 4.570996 5.313980 6.256740 4.578237 3.716738 47 H 8.305870 8.710965 10.422547 8.681303 6.876335 48 H 7.049163 7.596813 8.616415 6.950406 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782007 4.309079 6.827806 4.543884 4.997719 22 C 6.662684 7.301184 1.373790 8.015560 8.567315 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809833 1.470284 9.276094 9.178013 25 C 4.912315 4.342183 7.250778 5.585275 5.076636 26 C 9.127103 9.158250 2.511239 10.494060 10.524935 27 C 8.141672 7.607467 2.482774 9.440389 8.975659 28 C 10.326687 10.156563 3.780616 11.685560 11.535624 29 C 9.463152 8.776840 3.762802 10.745070 10.134855 30 C 10.483389 9.991469 4.273868 11.805620 11.364488 31 C 11.830085 11.210610 5.702421 13.137789 12.573781 32 H 2.737821 3.858826 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632070 5.471891 5.749143 34 H 2.893271 4.122075 4.798588 4.169404 5.116593 35 H 4.550979 3.846255 4.098335 5.569154 4.994353 36 H 3.348032 3.009739 5.347770 4.130030 3.849011 37 H 4.528143 4.636828 4.296961 5.490137 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715219 4.803164 7.102708 4.405629 5.371476 43 H 7.581470 8.341004 2.220580 8.923395 9.593663 44 H 5.798616 4.892380 7.953324 6.368244 5.533440 45 H 9.240186 9.540815 2.745886 10.611487 10.883323 46 H 7.392165 6.661598 2.670899 8.643610 8.015189 47 H 11.250879 11.180207 4.655769 12.619477 12.558911 48 H 9.811414 8.868691 4.630109 11.037444 10.191886 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078039 8.854813 0.000000 24 C 7.823646 2.538608 9.812089 0.000000 25 C 2.091004 7.662904 5.632884 7.947054 0.000000 26 C 8.830063 3.025595 11.106147 1.403782 9.024576 27 C 8.033642 3.778126 9.784125 1.403217 7.808666 28 C 9.876273 4.409580 12.213751 2.425958 9.857677 29 C 9.168258 4.960034 11.019574 2.426841 8.752883 30 C 10.034893 5.219181 12.180256 2.803777 9.738313 31 C 11.263818 6.624105 13.452016 4.232348 10.818206 32 H 4.950262 4.211275 4.844385 5.688427 6.038170 33 H 3.198202 3.824864 6.132031 4.664031 3.871289 34 H 2.646796 4.614958 5.108078 6.065524 4.137734 35 H 6.410640 4.871333 5.727618 4.901473 6.527763 36 H 6.153622 5.781525 4.316180 6.398546 6.582319 37 H 7.009712 4.634095 5.932929 5.355590 7.593208 38 H 3.677139 5.671138 5.124485 5.635223 3.138936 39 H 4.687762 7.285964 3.372922 7.434890 4.276759 40 H 5.058222 8.515230 2.162735 9.990030 6.336398 41 H 5.779343 9.439989 2.145526 9.850677 5.539497 42 H 1.081145 6.945168 5.175799 8.213281 3.150622 43 H 7.614981 1.080595 9.826208 2.948837 8.471445 44 H 3.136752 8.480551 6.223363 8.508604 1.081491 45 H 8.948228 2.727843 11.342760 2.165836 9.368775 46 H 7.467912 4.044526 8.888573 2.147345 7.142543 47 H 10.706101 5.068219 13.198758 3.408811 10.746275 48 H 9.523249 5.902199 11.179731 3.409988 8.888146 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141272 8.078498 7.520844 8.394519 33 H 5.708882 5.020662 6.821941 6.255309 7.063205 34 H 7.066264 6.558326 8.293720 7.864176 8.652224 35 H 6.255161 4.669602 7.192840 5.859437 7.028243 36 H 7.706682 6.350798 8.763930 7.593271 8.719436 37 H 6.541393 5.516078 7.633003 6.770953 7.737925 38 H 6.935015 5.329352 7.797748 6.404665 7.571101 39 H 8.812792 7.054105 9.703368 8.131147 9.404828 40 H 11.149469 10.262019 12.389702 11.594144 12.599199 41 H 11.223869 9.516808 12.161588 10.598443 11.881930 42 H 9.152427 8.580934 10.278425 9.771258 10.565898 43 H 2.917167 4.325206 4.254202 5.325420 5.300665 44 H 9.583546 8.222459 10.304530 9.046209 10.061722 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383011 3.251864 0.000000 34 H 10.015421 2.606350 1.778875 0.000000 35 H 8.269181 3.059450 4.266361 4.749417 0.000000 36 H 9.998143 2.496823 4.716716 4.527011 1.776029 37 H 9.045548 2.473856 4.854833 4.877627 1.774130 38 H 8.741000 4.034335 2.601022 3.460932 3.492716 39 H 10.555327 4.319348 4.530198 4.581149 3.546232 40 H 13.958049 4.494156 6.149628 4.650795 6.438169 41 H 13.028377 5.806309 6.602087 6.116051 5.556428 42 H 11.840641 4.914935 3.580307 2.546704 6.846370 43 H 6.634977 5.143112 4.667211 5.397807 5.926901 44 H 11.045072 6.969109 4.766342 5.189957 7.122298 45 H 4.580832 6.844879 5.867786 7.051979 6.736345 46 H 4.596554 5.573828 4.583542 6.086284 3.783215 47 H 2.676188 8.956409 7.685616 9.113493 8.221669 48 H 2.676179 8.048932 6.776364 8.410638 6.060033 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171468 4.712196 2.412099 0.000000 40 H 4.931209 6.132748 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420171 7.187035 4.508445 5.357770 4.701713 43 H 6.815417 5.592400 6.667596 8.347269 9.354877 44 H 7.266358 8.338941 3.662967 4.661073 7.154620 45 H 8.031810 6.782224 7.433288 9.307378 11.178174 46 H 5.500984 4.869488 4.466325 6.052979 9.516984 47 H 9.758077 8.562499 8.810623 10.753746 13.285682 48 H 7.826432 7.161900 6.521131 8.117841 11.943957 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485516 7.610393 0.000000 44 H 5.807099 4.167826 9.291361 0.000000 45 H 11.654796 9.148439 2.249659 10.009475 0.000000 46 H 8.508404 8.075703 4.798842 7.533132 4.298456 47 H 13.207263 11.061195 4.700573 11.198667 2.451502 48 H 10.550676 10.212872 6.348174 9.066709 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005501433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2614 2217. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000427 -0.000003069 -0.000002180 2 9 0.000000308 -0.000002313 -0.000000755 3 9 -0.000000199 0.000001412 -0.000000224 4 8 -0.000000206 0.000001511 0.000000594 5 7 -0.000000047 -0.000000989 0.000003070 6 7 0.000000072 -0.000000255 -0.000001349 7 7 -0.000000131 0.000000206 0.000003710 8 7 0.000000019 -0.000001186 0.000005244 9 7 -0.000000361 0.000002417 0.000000011 10 6 -0.000000022 0.000000021 0.000000155 11 6 0.000000091 -0.000000361 -0.000001699 12 6 0.000000101 -0.000001284 0.000001263 13 6 -0.000000125 0.000000421 -0.000000081 14 6 -0.000000044 0.000001064 -0.000002874 15 6 0.000000181 -0.000001107 -0.000001603 16 6 0.000000131 -0.000000779 -0.000000434 17 6 -0.000000192 0.000001987 0.000000416 18 6 0.000000128 -0.000001157 -0.000001390 19 6 0.000000084 -0.000000469 -0.000000504 20 6 -0.000000326 0.000002334 0.000000268 21 6 0.000000132 -0.000001895 0.000003749 22 6 0.000000492 -0.000002874 -0.000001833 23 6 -0.000000085 0.000001109 -0.000000129 24 6 0.000000138 -0.000000448 -0.000001149 25 6 -0.000000338 0.000000367 0.000005218 26 6 0.000000273 -0.000001345 -0.000001298 27 6 -0.000000128 0.000001239 -0.000000796 28 6 0.000000054 -0.000000642 -0.000000983 29 6 -0.000000233 0.000001970 -0.000000406 30 6 -0.000000103 0.000001055 -0.000000568 31 6 -0.000000119 0.000001836 -0.000000310 32 1 0.000000271 -0.000001372 -0.000002123 33 1 0.000000116 -0.000001483 0.000001431 34 1 0.000000263 -0.000002497 0.000000868 35 1 -0.000000157 0.000002079 -0.000002434 36 1 -0.000000077 0.000001574 -0.000002913 37 1 0.000000069 0.000000721 -0.000004110 38 1 -0.000000230 0.000001570 0.000001779 39 1 -0.000000372 0.000002935 0.000000654 40 1 0.000000211 -0.000001453 -0.000000816 41 1 -0.000000456 0.000003572 0.000000518 42 1 0.000000229 -0.000003010 0.000003440 43 1 0.000000574 -0.000003798 -0.000002034 44 1 -0.000000370 0.000001185 0.000006066 45 1 0.000000334 -0.000002685 -0.000001586 46 1 -0.000000195 0.000001947 -0.000000648 47 1 0.000000207 -0.000001337 -0.000001085 48 1 -0.000000389 0.000003278 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000031 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -2.77D-11 DEPred=-3.66D-12 R= 7.59D+00 Trust test= 7.59D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.58605271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19234 0.80766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 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0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.501747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714502 2.562699 2 9 0 -3.569189 -1.142772 1.731903 3 9 0 -7.010340 -1.112182 -1.438212 4 8 0 -0.873558 0.290280 -1.258476 5 7 0 -2.130721 2.040709 0.730758 6 7 0 1.550278 -1.017721 0.229857 7 7 0 -1.823382 2.743145 -0.382131 8 7 0 -3.484795 3.761551 0.751166 9 7 0 8.660968 0.929650 -1.670684 10 6 0 -1.561303 -0.209811 -0.138799 11 6 0 -0.886713 -1.562261 0.256172 12 6 0 -1.438150 0.801591 1.025636 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513690 -0.940741 15 6 0 0.478425 -1.383332 0.866205 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519361 -0.242475 -1.770090 18 6 0 2.652169 -0.968554 1.055224 19 6 0 -5.304169 -1.134889 0.170767 20 6 0 -4.851000 -0.456600 -2.113596 21 6 0 -3.122157 2.659638 1.390312 22 6 0 2.404218 -1.316030 2.361011 23 6 0 -5.722415 -0.899783 -1.130735 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665708 3.762726 -0.326414 26 6 0 5.113807 -0.522456 1.273538 27 6 0 4.033872 -0.212332 -0.863941 28 6 0 6.325762 -0.139195 0.723649 29 6 0 5.240880 0.172557 -1.425726 30 6 0 6.396823 0.211566 -0.633217 31 6 0 7.644697 0.607326 -1.205057 32 1 0 -1.527028 -2.012005 1.020950 33 1 0 -0.380159 1.026616 1.182509 34 1 0 -1.859331 0.401274 1.947622 35 1 0 -0.152184 -2.100504 -1.710754 36 1 0 -1.796838 -2.677955 -1.370250 37 1 0 -0.403915 -3.479704 -0.623568 38 1 0 -1.072263 1.245542 -1.315166 39 1 0 -2.815621 0.095734 -2.522174 40 1 0 -5.989074 -1.482697 0.934822 41 1 0 -5.210873 -0.286106 -3.121968 42 1 0 -3.535550 2.282928 2.315553 43 1 0 3.087329 -1.361041 3.197085 44 1 0 -2.680013 4.529059 -1.089403 45 1 0 5.080891 -0.791449 2.324015 46 1 0 3.135436 -0.244044 -1.469700 47 1 0 7.219372 -0.110089 1.337855 48 1 0 5.294594 0.443744 -2.474778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611004 4.273457 6.297563 0.000000 5 N 5.075908 3.634011 6.201277 2.932833 0.000000 6 N 2.562361 5.336733 8.722131 3.130653 4.811928 7 N 5.930656 4.755769 6.548542 2.772488 1.351442 8 N 7.156469 5.002136 6.401260 4.786120 2.189802 9 N 9.352683 12.862709 15.805474 9.564826 11.111342 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672584 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916178 4.081848 6.380763 2.822741 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260475 9.980078 4.400981 5.660122 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661203 21 C 5.959266 3.843806 6.111068 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140500 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641551 11.141222 5.201011 6.619015 25 C 7.072789 5.396005 6.623946 4.017265 2.090255 26 C 4.702403 8.717185 12.437697 6.551350 7.703740 27 C 4.977178 8.087685 11.095681 4.948853 6.754366 28 C 6.077503 9.996689 13.545183 7.479538 8.732934 29 C 6.294682 9.450822 12.318405 6.117858 7.904487 30 C 6.767070 10.331961 13.496383 7.297643 8.827525 31 C 8.191640 11.723473 14.757412 8.524321 10.067808 32 H 2.767166 2.330545 6.076502 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347230 3.356059 2.059650 35 H 4.384980 4.944195 6.934361 2.537870 5.198580 36 H 4.784389 3.888620 5.443976 3.110524 5.176051 37 H 3.821417 4.585679 7.064960 3.851812 5.940625 38 H 5.208245 4.606877 6.390209 0.977354 2.436889 39 H 6.469719 4.494322 4.497744 2.325164 3.851439 40 H 6.938236 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453889 42 H 5.866802 3.475227 6.139356 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186074 6.699456 44 H 8.005949 6.396880 7.120183 4.610760 3.131548 45 H 4.433124 8.677437 12.667088 7.032770 7.909927 46 H 4.909746 7.483980 10.182899 4.049957 6.147724 47 H 6.775522 10.845034 14.532565 8.508628 9.613466 48 H 7.118558 9.938806 12.446156 6.288804 8.243850 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613555 10.717776 12.704510 0.000000 10 C 3.235825 2.974533 4.501509 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453646 1.547259 13 C 4.676165 3.424827 4.416697 11.841534 1.535095 14 C 3.026054 5.383571 7.029997 10.099494 2.553918 15 C 1.299030 4.887173 6.495396 8.873539 2.558842 16 C 5.525231 4.317762 4.702992 12.939799 2.577683 17 C 5.504729 3.703607 4.731824 12.237000 2.548759 18 C 1.377612 5.989428 7.754268 6.865815 4.444630 19 C 6.855703 5.240298 5.255674 14.236514 3.867899 20 C 6.839809 4.733161 5.278843 13.590111 3.844845 21 C 6.058157 2.198942 1.324473 12.296527 3.606686 22 C 2.315172 6.471038 7.940649 7.774610 4.816444 23 C 7.399809 5.388302 5.502412 14.509310 4.332995 24 C 2.454827 6.710403 8.605272 5.395751 5.557503 25 C 6.398175 1.323693 1.353545 11.752743 4.127464 26 C 3.746104 7.844105 9.620891 4.833157 6.830047 27 C 2.830774 6.578328 8.656250 4.833733 5.641970 28 C 4.880665 8.714309 10.557633 3.511189 7.934394 29 C 4.216428 7.589519 9.682827 3.511438 6.933404 30 C 5.073957 8.604865 10.590811 2.591975 7.984596 31 C 6.468516 9.740813 11.732073 1.163403 9.303498 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734494 4.159891 9.481144 2.160950 34 H 4.073045 3.303544 3.919835 11.137684 2.194402 35 H 2.799423 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986906 11.066652 2.768336 37 H 3.257079 6.387255 7.988586 10.134642 3.502392 38 H 3.793043 1.917694 4.052202 9.744843 1.934180 39 H 5.279633 3.545859 4.959916 11.538308 2.710563 40 H 7.586501 6.078248 5.814403 15.074210 4.730544 41 H 7.581765 5.306428 5.862086 14.000438 4.714285 42 H 6.411712 3.228129 2.153186 12.902577 4.016869 43 H 3.359291 7.332817 8.684255 7.746476 5.836371 44 H 7.099477 2.103222 2.150451 11.912661 4.961054 45 H 4.111195 8.214960 9.827240 5.633539 7.107918 46 H 2.449448 5.890329 8.050124 5.652385 4.881785 47 H 5.847229 9.636944 11.397938 3.494361 8.904533 48 H 4.844671 7.767368 9.924326 3.495017 7.272363 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583413 7.054604 5.333731 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688998 8.337943 6.626006 4.732208 27 C 5.223898 5.877207 7.086946 5.359086 4.123815 28 C 7.366372 7.826532 9.445903 7.698089 5.979929 29 C 6.586788 7.142430 8.357150 6.633817 5.509512 30 C 7.548998 8.030362 9.460035 7.706638 6.310261 31 C 8.923410 9.354776 10.760565 9.011836 7.720641 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943595 6.408215 5.626194 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835310 8.594921 6.947811 4.863973 46 H 4.570996 5.313919 6.256714 4.578269 3.716737 47 H 8.305869 8.710989 10.422556 8.681289 6.876334 48 H 7.049163 7.596762 8.616392 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782008 4.309081 6.827803 4.543886 4.997720 22 C 6.662685 7.301186 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809832 1.470284 9.276092 9.178012 25 C 4.912316 4.342184 7.250776 5.585275 5.076636 26 C 9.127109 9.158256 2.511239 10.494065 10.524941 27 C 8.141659 7.607453 2.482774 9.440378 8.975647 28 C 10.326690 10.156567 3.780616 11.685563 11.535628 29 C 9.463138 8.776826 3.762801 10.745058 10.134843 30 C 10.483384 9.991463 4.273868 11.805615 11.364483 31 C 11.830079 11.210603 5.702421 13.137783 12.573775 32 H 2.737821 3.858826 4.307628 3.969753 4.826329 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893270 4.122075 4.798587 4.169403 5.116593 35 H 4.550980 3.846255 4.098335 5.569155 4.994354 36 H 3.348033 3.009739 5.347770 4.130032 3.849011 37 H 4.528143 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715221 4.803166 7.102706 4.405632 5.371478 43 H 7.581471 8.341006 2.220580 8.923396 9.593665 44 H 5.798616 4.892380 7.953323 6.368244 5.533440 45 H 9.240200 9.540829 2.745885 10.611499 10.883335 46 H 7.392143 6.661573 2.670899 8.643591 8.015169 47 H 11.250887 11.180216 4.655769 12.619485 12.558919 48 H 9.811394 8.868669 4.630109 11.037426 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823638 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632884 7.947046 0.000000 26 C 8.830088 3.025596 11.106152 1.403782 9.024605 27 C 8.033593 3.778126 9.784114 1.403217 7.808610 28 C 9.876289 4.409581 12.213754 2.425957 9.857695 29 C 9.168208 4.960033 11.019563 2.426841 8.752824 30 C 10.034874 5.219181 12.180252 2.803777 9.738292 31 C 11.263795 6.624105 13.452011 4.232348 10.818180 32 H 4.950264 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824868 6.132031 4.664025 3.871289 34 H 2.646797 4.614962 5.108078 6.065519 4.137734 35 H 6.410640 4.871331 5.727619 4.901474 6.527761 36 H 6.153623 5.781524 4.316181 6.398548 6.582318 37 H 7.009713 4.634092 5.932929 5.355594 7.593208 38 H 3.677138 5.671142 5.124485 5.635218 3.138935 39 H 4.687763 7.285966 3.372922 7.434889 4.276759 40 H 5.058224 8.515230 2.162735 9.990028 6.336399 41 H 5.779344 9.439991 2.145526 9.850676 5.539498 42 H 1.081145 6.945172 5.175802 8.213274 3.150622 43 H 7.614985 1.080595 9.826209 2.948837 8.471450 44 H 3.136752 8.480556 6.223363 8.508596 1.081491 45 H 8.948285 2.727844 11.342771 2.165836 9.368836 46 H 7.467831 4.044525 8.888555 2.147345 7.142449 47 H 10.706136 5.068220 13.198765 3.408811 10.746315 48 H 9.523172 5.902198 11.179714 3.409988 8.888055 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394519 33 H 5.708903 5.020620 6.821954 6.255269 7.063190 34 H 7.066280 6.558295 8.293730 7.864146 8.652213 35 H 6.255150 4.669620 7.192832 5.859453 7.028246 36 H 7.706673 6.350813 8.763923 7.593285 8.719439 37 H 6.541375 5.516109 7.632991 6.770981 7.737933 38 H 6.935032 5.329316 7.797758 6.404630 7.571090 39 H 8.812799 7.054091 9.703373 8.131132 9.404823 40 H 11.149473 10.262008 12.389704 11.594133 12.599195 41 H 11.223875 9.516798 12.161591 10.598432 11.881926 42 H 9.152451 8.580889 10.278439 9.771211 10.565880 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583576 8.222401 10.304549 9.046146 10.061700 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382995 3.251865 0.000000 34 H 10.015408 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266360 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045557 2.473856 4.854833 4.877627 1.774130 38 H 8.740986 4.034335 2.601022 3.460932 3.492715 39 H 10.555320 4.319347 4.530198 4.581149 3.546232 40 H 13.958044 4.494156 6.149628 4.650795 6.438171 41 H 13.028371 5.806308 6.602088 6.116051 5.556429 42 H 11.840619 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397810 5.926899 44 H 11.045044 6.969110 4.766342 5.189957 7.122296 45 H 4.580832 6.844876 5.867834 7.052017 6.736324 46 H 4.596554 5.573830 4.583470 6.086232 3.783252 47 H 2.676188 8.956407 7.685643 9.113515 8.221655 48 H 2.676179 8.048934 6.776306 8.410593 6.060060 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931211 6.132749 6.056465 4.951067 0.000000 41 H 4.521626 6.288713 4.768498 2.498557 4.300578 42 H 6.420173 7.187037 4.508445 5.357772 4.701716 43 H 6.815416 5.592398 6.667599 8.347271 9.354877 44 H 7.266356 8.338940 3.662966 4.661073 7.154620 45 H 8.031790 6.782187 7.433322 9.307392 11.178184 46 H 5.501012 4.869542 4.466259 6.052952 9.516967 47 H 9.758064 8.562476 8.810645 10.753756 13.285689 48 H 7.826455 7.161944 6.521077 8.117817 11.943941 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807099 4.167826 9.291366 0.000000 45 H 11.654807 9.148493 2.249661 10.009539 0.000000 46 H 8.508386 8.075628 4.798841 7.533033 4.298456 47 H 13.207271 11.061228 4.700574 11.198709 2.451503 48 H 10.550658 10.212802 6.348173 9.066610 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008695403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000492 -0.000003141 -0.000002224 2 9 0.000000299 -0.000002311 -0.000000784 3 9 -0.000000229 0.000001405 -0.000000231 4 8 -0.000000230 0.000001514 0.000000616 5 7 -0.000000115 -0.000000808 0.000002902 6 7 -0.000000026 -0.000000272 -0.000001436 7 7 -0.000000209 0.000000288 0.000003895 8 7 -0.000000230 -0.000001059 0.000005461 9 7 -0.000000279 0.000002430 -0.000000026 10 6 -0.000000076 0.000000041 0.000000129 11 6 0.000000096 -0.000000344 -0.000001675 12 6 0.000000097 -0.000001326 0.000001331 13 6 -0.000000145 0.000000398 -0.000000071 14 6 -0.000000026 0.000001082 -0.000002860 15 6 0.000000113 -0.000001071 -0.000001576 16 6 0.000000224 -0.000000737 -0.000000508 17 6 -0.000000132 0.000001975 0.000000512 18 6 0.000000245 -0.000001200 -0.000001369 19 6 0.000000107 -0.000000493 -0.000000431 20 6 -0.000000268 0.000002363 0.000000222 21 6 0.000000245 -0.000002119 0.000003863 22 6 0.000000376 -0.000002836 -0.000001756 23 6 -0.000000137 0.000001097 -0.000000134 24 6 0.000000132 -0.000000434 -0.000001187 25 6 -0.000000018 0.000000152 0.000004905 26 6 0.000000317 -0.000001328 -0.000001239 27 6 -0.000000073 0.000001253 -0.000000872 28 6 0.000000112 -0.000000567 -0.000001141 29 6 -0.000000065 0.000001960 -0.000000346 30 6 -0.000000038 0.000001082 -0.000000633 31 6 -0.000000443 0.000001744 -0.000000157 32 1 0.000000276 -0.000001349 -0.000002147 33 1 0.000000093 -0.000001495 0.000001435 34 1 0.000000290 -0.000002481 0.000000847 35 1 -0.000000163 0.000002064 -0.000002439 36 1 -0.000000055 0.000001575 -0.000002905 37 1 0.000000069 0.000000722 -0.000004112 38 1 -0.000000226 0.000001531 0.000001770 39 1 -0.000000402 0.000002937 0.000000651 40 1 0.000000193 -0.000001458 -0.000000821 41 1 -0.000000467 0.000003573 0.000000513 42 1 0.000000235 -0.000002983 0.000003398 43 1 0.000000553 -0.000003804 -0.000002017 44 1 -0.000000401 0.000001247 0.000006055 45 1 0.000000359 -0.000002635 -0.000001581 46 1 -0.000000228 0.000001906 -0.000000651 47 1 0.000000167 -0.000001322 -0.000001073 48 1 -0.000000409 0.000003235 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000046 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= 9.55D-12 DEPred=-1.50D-11 R=-6.36D-01 Trust test=-6.36D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.57974738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41742 0.58258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13966 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.265764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714506 2.562693 2 9 0 -3.569187 -1.142776 1.731901 3 9 0 -7.010342 -1.112178 -1.438211 4 8 0 -0.873560 0.290285 -1.258477 5 7 0 -2.130722 2.040707 0.730764 6 7 0 1.550278 -1.017721 0.229853 7 7 0 -1.823386 2.743146 -0.382123 8 7 0 -3.484796 3.761549 0.751181 9 7 0 8.660973 0.929641 -1.670681 10 6 0 -1.561304 -0.209810 -0.138800 11 6 0 -0.886713 -1.562261 0.256166 12 6 0 -1.438150 0.801589 1.025637 13 6 0 -3.038211 -0.457600 -0.476238 14 6 0 -0.805307 -2.513686 -0.940750 15 6 0 0.478425 -1.383332 0.866199 16 6 0 -3.968980 -0.907496 0.461850 17 6 0 -3.519363 -0.242470 -1.770090 18 6 0 2.652169 -0.968554 1.055221 19 6 0 -5.304169 -1.134889 0.170767 20 6 0 -4.851002 -0.456595 -2.113595 21 6 0 -3.122156 2.659634 1.390323 22 6 0 2.404217 -1.316032 2.361008 23 6 0 -5.722416 -0.899780 -1.130734 24 6 0 3.948879 -0.565542 0.491431 25 6 0 -2.665712 3.762727 -0.326402 26 6 0 5.113800 -0.522425 1.273546 27 6 0 4.033881 -0.212365 -0.863950 28 6 0 6.325756 -0.139166 0.723658 29 6 0 5.240891 0.172522 -1.425735 30 6 0 6.396826 0.211562 -0.633216 31 6 0 7.644702 0.607319 -1.205054 32 1 0 -1.527027 -2.012008 1.020942 33 1 0 -0.380159 1.026614 1.182509 34 1 0 -1.859328 0.401269 1.947623 35 1 0 -0.152183 -2.100497 -1.710762 36 1 0 -1.796837 -2.677950 -1.370260 37 1 0 -0.403914 -3.479701 -0.623581 38 1 0 -1.072266 1.245546 -1.315164 39 1 0 -2.815624 0.095740 -2.522174 40 1 0 -5.989073 -1.482699 0.934822 41 1 0 -5.210877 -0.286098 -3.121967 42 1 0 -3.535546 2.282922 2.315564 43 1 0 3.087328 -1.361046 3.197081 44 1 0 -2.680020 4.529062 -1.089389 45 1 0 5.080877 -0.791389 2.324030 46 1 0 3.135451 -0.244100 -1.469717 47 1 0 7.219360 -0.110034 1.337871 48 1 0 5.294612 0.443683 -2.474793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075905 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336733 8.722132 3.130655 4.811929 7 N 5.930654 4.755766 6.548539 2.772488 1.351441 8 N 7.156465 5.002134 6.401260 4.786121 2.189802 9 N 9.352683 12.862710 15.805480 9.564833 11.111350 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672581 2.969964 6.386109 2.407773 1.449835 13 C 5.017654 2.372189 4.139045 2.420111 2.919234 14 C 3.916179 4.081849 6.380764 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023757 4.306976 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259409 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660121 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661204 21 C 5.959261 3.843805 6.111069 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140501 5.872910 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641550 11.141224 5.201014 6.619016 25 C 7.072787 5.396002 6.623943 4.017266 2.090255 26 C 4.702402 8.717178 12.437695 6.551345 7.703724 27 C 4.977179 8.087692 11.095689 4.948868 6.754390 28 C 6.077502 9.996684 13.545182 7.479535 8.732922 29 C 6.294682 9.450828 12.318414 6.117872 7.904510 30 C 6.767070 10.331962 13.496387 7.297648 8.827530 31 C 8.191640 11.723474 14.757417 8.524327 10.067815 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270979 3.895894 7.443248 2.596929 2.072904 34 H 3.416322 2.313921 6.347231 3.356059 2.059650 35 H 4.384981 4.944196 6.934364 2.537870 5.198580 36 H 4.784389 3.888623 5.443978 3.110523 5.176051 37 H 3.821419 4.585680 7.064961 3.851812 5.940625 38 H 5.208245 4.606876 6.390208 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851440 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866796 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186075 6.699455 44 H 8.005947 6.396878 7.120180 4.610761 3.131548 45 H 4.433123 8.677425 12.667081 7.032759 7.909894 46 H 4.909747 7.483993 10.182911 4.049983 6.147767 47 H 6.775521 10.845025 14.532562 8.508622 9.613444 48 H 7.118558 9.938816 12.446168 6.288824 8.243887 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961694 2.254286 0.000000 9 N 7.613556 10.717788 12.704521 0.000000 10 C 3.235826 2.974532 4.501509 10.399037 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588017 2.428959 3.609080 10.453651 1.547259 13 C 4.676166 3.424826 4.416697 11.841539 1.535095 14 C 3.026054 5.383570 7.029998 10.099493 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317760 4.702991 12.939802 2.577683 17 C 5.504730 3.703605 4.731826 12.237007 2.548759 18 C 1.377612 5.989430 7.754267 6.865815 4.444630 19 C 6.855703 5.240295 5.255674 14.236517 3.867899 20 C 6.839810 4.733159 5.278844 13.590118 3.844845 21 C 6.058158 2.198942 1.324473 12.296535 3.606686 22 C 2.315172 6.471038 7.940646 7.774610 4.816443 23 C 7.399810 5.388299 5.502412 14.509315 4.332995 24 C 2.454827 6.710407 8.605273 5.395751 5.557505 25 C 6.398178 1.323693 1.353545 11.752756 4.127464 26 C 3.746105 7.844090 9.620871 4.833157 6.830041 27 C 2.830775 6.578357 8.656278 4.833733 5.641981 28 C 4.880665 8.714298 10.557617 3.511189 7.934390 29 C 4.216429 7.589548 9.682856 3.511437 6.933414 30 C 5.073958 8.604874 10.590818 2.591975 7.984600 31 C 6.468517 9.740824 11.732082 1.163403 9.303502 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968746 2.734495 4.159890 9.481149 2.160950 34 H 4.073044 3.303543 3.919835 11.137686 2.194402 35 H 2.799422 5.293305 7.178514 9.319607 2.833969 36 H 4.064468 5.510481 6.986907 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134639 3.502392 38 H 3.793046 1.917695 4.052204 9.744852 1.934180 39 H 5.279635 3.545858 4.959919 11.538315 2.710563 40 H 7.586501 6.078245 5.814402 15.074213 4.730544 41 H 7.581766 5.306426 5.862088 14.000446 4.714285 42 H 6.411712 3.228129 2.153186 12.902582 4.016870 43 H 3.359291 7.332817 8.684252 7.746475 5.836371 44 H 7.099481 2.103222 2.150451 11.912677 4.961054 45 H 4.111196 8.214929 9.827200 5.633538 7.107907 46 H 2.449448 5.890379 8.050173 5.652385 4.881805 47 H 5.847229 9.636923 11.397909 3.494361 8.904526 48 H 4.844672 7.767412 9.924372 3.495017 7.272379 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583413 7.054606 5.333732 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688985 8.337939 6.626014 4.732209 27 C 5.223899 5.877224 7.086956 5.359078 4.123815 28 C 7.366373 7.826522 9.445900 7.698095 5.979929 29 C 6.586789 7.142446 8.357160 6.633810 5.509513 30 C 7.548999 8.030366 9.460039 7.706638 6.310262 31 C 8.923411 9.354780 10.760569 9.011835 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131098 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408216 5.626193 43 H 4.947976 5.465538 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036968 7.289509 6.982586 45 H 6.362581 6.835284 8.594912 6.947824 4.863973 46 H 4.570997 5.313951 6.256731 4.578252 3.716738 47 H 8.305869 8.710971 10.422550 8.681298 6.876334 48 H 7.049164 7.596788 8.616406 6.950419 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827801 4.543887 4.997723 22 C 6.662683 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809834 1.470284 9.276092 9.178014 25 C 4.912314 4.342183 7.250777 5.585273 5.076635 26 C 9.127104 9.158254 2.511239 10.494061 10.524939 27 C 8.141667 7.607463 2.482774 9.440385 8.975657 28 C 10.326687 10.156566 3.780616 11.685560 11.535627 29 C 9.463146 8.776836 3.762802 10.745066 10.134853 30 C 10.483386 9.991468 4.273868 11.805618 11.364488 31 C 11.830082 11.210609 5.702421 13.137786 12.573781 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471891 5.749143 34 H 2.893271 4.122076 4.798584 4.169404 5.116594 35 H 4.550982 3.846256 4.098335 5.569157 4.994356 36 H 3.348035 3.009738 5.347771 4.130034 3.849011 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803170 7.102702 4.405634 5.371482 43 H 7.581469 8.341005 2.220580 8.923393 9.593664 44 H 5.798614 4.892379 7.953325 6.368241 5.533438 45 H 9.240190 9.540821 2.745885 10.611490 10.883328 46 H 7.392157 6.661590 2.670900 8.643603 8.015183 47 H 11.250880 11.180212 4.655768 12.619479 12.558916 48 H 9.811406 8.868685 4.630110 11.037438 10.191881 21 22 23 24 25 21 C 0.000000 22 C 6.876696 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823638 2.538608 9.812089 0.000000 25 C 2.091004 7.662908 5.632882 7.947049 0.000000 26 C 8.830068 3.025595 11.106149 1.403782 9.024587 27 C 8.033616 3.778126 9.784122 1.403217 7.808640 28 C 9.876273 4.409580 12.213753 2.425957 9.857682 29 C 9.168231 4.960033 11.019572 2.426841 8.752855 30 C 10.034879 5.219180 12.180256 2.803777 9.738301 31 C 11.263801 6.624104 13.452015 4.232348 10.818192 32 H 4.950265 4.211275 4.844384 5.688427 6.038170 33 H 3.198201 3.824866 6.132031 4.664025 3.871289 34 H 2.646796 4.614957 5.108078 6.065517 4.137734 35 H 6.410641 4.871332 5.727622 4.901475 6.527762 36 H 6.153624 5.781525 4.316183 6.398548 6.582317 37 H 7.009713 4.634094 5.932930 5.355594 7.593208 38 H 3.677140 5.671143 5.124484 5.635222 3.138936 39 H 4.687766 7.285966 3.372922 7.434892 4.276760 40 H 5.058223 8.515228 2.162735 9.990029 6.336396 41 H 5.779347 9.439991 2.145526 9.850678 5.539497 42 H 1.081145 6.945166 5.175806 8.213272 3.150622 43 H 7.614981 1.080595 9.826207 2.948836 8.471449 44 H 3.136753 8.480556 6.223360 8.508601 1.081491 45 H 8.948247 2.727843 11.342764 2.165836 9.368800 46 H 7.467874 4.044526 8.888568 2.147345 7.142502 47 H 10.706109 5.068219 13.198761 3.408811 10.746290 48 H 9.523211 5.902198 11.179727 3.409988 8.888104 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078498 7.520845 8.394519 33 H 5.708888 5.020639 6.821942 6.255287 7.063193 34 H 7.066266 6.558309 8.293719 7.864158 8.652214 35 H 6.255157 4.669611 7.192838 5.859446 7.028246 36 H 7.706679 6.350805 8.763928 7.593278 8.719439 37 H 6.541387 5.516094 7.633000 6.770968 7.737931 38 H 6.935024 5.329337 7.797753 6.404651 7.571097 39 H 8.812797 7.054102 9.703372 8.131144 9.404829 40 H 11.149469 10.262014 12.389701 11.594140 12.599197 41 H 11.223873 9.516807 12.161592 10.598442 11.881932 42 H 9.152429 8.580909 10.278422 9.771231 10.565882 43 H 2.917166 4.325206 4.254201 5.325419 5.300665 44 H 9.583560 8.222434 10.304538 9.046181 10.061712 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382998 3.251866 0.000000 34 H 10.015409 2.606352 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045555 2.473855 4.854833 4.877627 1.774130 38 H 8.740994 4.034335 2.601022 3.460933 3.492714 39 H 10.555327 4.319346 4.530198 4.581150 3.546232 40 H 13.958046 4.494156 6.149628 4.650795 6.438173 41 H 13.028378 5.806307 6.602088 6.116052 5.556430 42 H 11.840623 4.914938 3.580306 2.546704 6.846372 43 H 6.634976 5.143112 4.667214 5.397806 5.926900 44 H 11.045059 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844877 5.867804 7.051990 6.736337 46 H 4.596554 5.573830 4.583507 6.086258 3.783232 47 H 2.676188 8.956408 7.685623 9.113496 8.221664 48 H 2.676179 8.048934 6.776333 8.410614 6.060047 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412099 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508446 5.357776 4.701718 43 H 6.815417 5.592399 6.667601 8.347271 9.354874 44 H 7.266355 8.338940 3.662966 4.661073 7.154616 45 H 8.031802 6.782210 7.433304 9.307385 11.178175 46 H 5.500998 4.869514 4.466298 6.052970 9.516978 47 H 9.758072 8.562492 8.810633 10.753753 13.285683 48 H 7.826444 7.161922 6.521108 8.117834 11.943951 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485517 7.610390 0.000000 44 H 5.807097 4.167826 9.291367 0.000000 45 H 11.654801 9.148454 2.249659 10.009503 0.000000 46 H 8.508400 8.075667 4.798842 7.533089 4.298456 47 H 13.207268 11.061200 4.700572 11.198685 2.451503 48 H 10.550673 10.212836 6.348173 9.066665 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007444771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2809 2585. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000450 -0.000003161 -0.000002045 2 9 0.000000319 -0.000002328 -0.000000725 3 9 -0.000000126 0.000001426 -0.000000210 4 8 -0.000000174 0.000001462 0.000000591 5 7 0.000000073 -0.000001134 0.000002945 6 7 0.000000134 -0.000000219 -0.000001347 7 7 -0.000000165 0.000000365 0.000003762 8 7 0.000000029 -0.000001111 0.000005139 9 7 -0.000000280 0.000002434 -0.000000025 10 6 0.000000026 0.000000103 0.000000079 11 6 0.000000113 -0.000000390 -0.000001687 12 6 0.000000102 -0.000001332 0.000001293 13 6 -0.000000014 0.000000416 0.000000049 14 6 -0.000000023 0.000001092 -0.000002853 15 6 0.000000230 -0.000001043 -0.000001678 16 6 0.000000059 -0.000000785 -0.000000405 17 6 -0.000000319 0.000001995 0.000000243 18 6 0.000000185 -0.000001217 -0.000001466 19 6 0.000000040 -0.000000476 -0.000000545 20 6 -0.000000300 0.000002338 0.000000292 21 6 0.000000048 -0.000001796 0.000003793 22 6 0.000000405 -0.000002791 -0.000001908 23 6 -0.000000116 0.000001090 -0.000000127 24 6 0.000000074 -0.000000458 -0.000001153 25 6 -0.000000374 0.000000330 0.000005229 26 6 0.000000213 -0.000001347 -0.000001296 27 6 -0.000000151 0.000001212 -0.000000709 28 6 0.000000101 -0.000000634 -0.000000972 29 6 -0.000000243 0.000001980 -0.000000461 30 6 -0.000000083 0.000001051 -0.000000542 31 6 -0.000000196 0.000001819 -0.000000278 32 1 0.000000225 -0.000001356 -0.000002117 33 1 0.000000144 -0.000001507 0.000001431 34 1 0.000000260 -0.000002517 0.000000892 35 1 -0.000000152 0.000002076 -0.000002443 36 1 -0.000000091 0.000001573 -0.000002914 37 1 0.000000071 0.000000721 -0.000004098 38 1 -0.000000274 0.000001541 0.000001829 39 1 -0.000000368 0.000002949 0.000000647 40 1 0.000000219 -0.000001449 -0.000000820 41 1 -0.000000440 0.000003568 0.000000543 42 1 0.000000221 -0.000003058 0.000003485 43 1 0.000000526 -0.000003805 -0.000002025 44 1 -0.000000361 0.000001160 0.000006092 45 1 0.000000373 -0.000002659 -0.000001615 46 1 -0.000000202 0.000001939 -0.000000647 47 1 0.000000202 -0.000001343 -0.000001091 48 1 -0.000000388 0.000003277 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000021 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= 7.28D-12 DEPred=-1.27D-11 R=-5.75D-01 Trust test=-5.75D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.34077852D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65651 0.34349 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 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 -0.00000 0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 -0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 0.00000 -0.00000 0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 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0.00000 -0.00000 2.07394 A74 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 -0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09053 -0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 -0.00000 0.00000 0.00000 2.09302 A81 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D2 3.12091 -0.00000 -0.00000 0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D5 -2.80458 -0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 -0.00000 0.00000 -0.72532 D7 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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 0.000006 0.000004 NO Predicted change in Energy=-2.355849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714506 2.562694 2 9 0 -3.569188 -1.142775 1.731902 3 9 0 -7.010342 -1.112179 -1.438210 4 8 0 -0.873560 0.290283 -1.258477 5 7 0 -2.130721 2.040708 0.730762 6 7 0 1.550278 -1.017721 0.229854 7 7 0 -1.823384 2.743146 -0.382126 8 7 0 -3.484795 3.761550 0.751175 9 7 0 8.660971 0.929645 -1.670681 10 6 0 -1.561304 -0.209811 -0.138800 11 6 0 -0.886713 -1.562261 0.256167 12 6 0 -1.438149 0.801590 1.025637 13 6 0 -3.038211 -0.457600 -0.476238 14 6 0 -0.805307 -2.513687 -0.940747 15 6 0 0.478425 -1.383332 0.866201 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519363 -0.242472 -1.770090 18 6 0 2.652169 -0.968554 1.055222 19 6 0 -5.304169 -1.134889 0.170768 20 6 0 -4.851002 -0.456597 -2.113594 21 6 0 -3.122156 2.659636 1.390319 22 6 0 2.404217 -1.316032 2.361009 23 6 0 -5.722416 -0.899781 -1.130734 24 6 0 3.948879 -0.565542 0.491432 25 6 0 -2.665710 3.762727 -0.326407 26 6 0 5.113802 -0.522436 1.273544 27 6 0 4.033878 -0.212353 -0.863947 28 6 0 6.325758 -0.139176 0.723655 29 6 0 5.240887 0.172535 -1.425732 30 6 0 6.396825 0.211563 -0.633216 31 6 0 7.644700 0.607322 -1.205055 32 1 0 -1.527027 -2.012007 1.020944 33 1 0 -0.380159 1.026615 1.182509 34 1 0 -1.859329 0.401271 1.947623 35 1 0 -0.152184 -2.100499 -1.710760 36 1 0 -1.796837 -2.677952 -1.370257 37 1 0 -0.403915 -3.479702 -0.623577 38 1 0 -1.072265 1.245545 -1.315165 39 1 0 -2.815624 0.095738 -2.522174 40 1 0 -5.989073 -1.482698 0.934823 41 1 0 -5.210876 -0.286101 -3.121967 42 1 0 -3.535547 2.282924 2.315560 43 1 0 3.087328 -1.361045 3.197082 44 1 0 -2.680017 4.529061 -1.089394 45 1 0 5.080882 -0.791410 2.324025 46 1 0 3.135446 -0.244081 -1.469711 47 1 0 7.219364 -0.110053 1.337866 48 1 0 5.294606 0.443705 -2.474787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075907 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130654 4.811928 7 N 5.930655 4.755767 6.548540 2.772489 1.351441 8 N 7.156467 5.002135 6.401260 4.786120 2.189802 9 N 9.352683 12.862709 15.805478 9.564830 11.111346 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672583 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919235 14 C 3.916179 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660121 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959263 3.843806 6.111068 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140501 5.872911 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641550 11.141223 5.201013 6.619015 25 C 7.072788 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717180 12.437696 6.551347 7.703729 27 C 4.977179 8.087689 11.095686 4.948863 6.754381 28 C 6.077503 9.996685 13.545182 7.479536 8.732925 29 C 6.294682 9.450825 12.318411 6.117867 7.904501 30 C 6.767070 10.331961 13.496386 7.297646 8.827528 31 C 8.191640 11.723473 14.757415 8.524325 10.067812 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313921 6.347230 3.356059 2.059650 35 H 4.384980 4.944196 6.934364 2.537870 5.198580 36 H 4.784389 3.888622 5.443978 3.110523 5.176051 37 H 3.821418 4.585680 7.064961 3.851812 5.940625 38 H 5.208246 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866799 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186075 6.699455 44 H 8.005949 6.396879 7.120181 4.610761 3.131548 45 H 4.433123 8.677428 12.667083 7.032763 7.909905 46 H 4.909747 7.483988 10.182907 4.049974 6.147752 47 H 6.775521 10.845028 14.532563 8.508624 9.613451 48 H 7.118558 9.938812 12.446164 6.288817 8.243873 6 7 8 9 10 6 N 0.000000 7 N 5.089228 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613556 10.717783 12.704516 0.000000 10 C 3.235826 2.974533 4.501509 10.399035 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453649 1.547259 13 C 4.676166 3.424827 4.416697 11.841537 1.535095 14 C 3.026054 5.383571 7.029998 10.099493 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702992 12.939801 2.577683 17 C 5.504730 3.703607 4.731825 12.237005 2.548759 18 C 1.377612 5.989429 7.754267 6.865815 4.444630 19 C 6.855703 5.240297 5.255674 14.236516 3.867899 20 C 6.839810 4.733160 5.278844 13.590116 3.844845 21 C 6.058157 2.198942 1.324473 12.296531 3.606686 22 C 2.315172 6.471038 7.940647 7.774610 4.816444 23 C 7.399810 5.388300 5.502412 14.509313 4.332995 24 C 2.454827 6.710406 8.605272 5.395751 5.557504 25 C 6.398177 1.323693 1.353545 11.752750 4.127464 26 C 3.746105 7.844095 9.620878 4.833157 6.830043 27 C 2.830775 6.578347 8.656268 4.833733 5.641977 28 C 4.880665 8.714301 10.557622 3.511189 7.934391 29 C 4.216428 7.589537 9.682845 3.511437 6.933410 30 C 5.073958 8.604870 10.590815 2.591975 7.984599 31 C 6.468517 9.740820 11.732078 1.163403 9.303500 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734495 4.159890 9.481146 2.160950 34 H 4.073044 3.303543 3.919835 11.137685 2.194402 35 H 2.799423 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986907 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134640 3.502392 38 H 3.793045 1.917694 4.052203 9.744848 1.934180 39 H 5.279635 3.545859 4.959918 11.538313 2.710563 40 H 7.586501 6.078246 5.814403 15.074211 4.730544 41 H 7.581766 5.306427 5.862087 14.000444 4.714285 42 H 6.411712 3.228129 2.153186 12.902579 4.016870 43 H 3.359291 7.332817 8.684253 7.746475 5.836371 44 H 7.099479 2.103222 2.150451 11.912670 4.961054 45 H 4.111196 8.214939 9.827214 5.633538 7.107911 46 H 2.449448 5.890361 8.050155 5.652385 4.881798 47 H 5.847229 9.636929 11.397918 3.494361 8.904528 48 H 4.844671 7.767396 9.924355 3.495017 7.272373 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585992 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583413 7.054605 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688989 8.337941 6.626011 4.732209 27 C 5.223899 5.877218 7.086953 5.359081 4.123815 28 C 7.366373 7.826525 9.445901 7.698093 5.979929 29 C 6.586788 7.142440 8.357156 6.633812 5.509512 30 C 7.548998 8.030364 9.460038 7.706638 6.310262 31 C 8.923411 9.354778 10.760567 9.011835 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835293 8.594915 6.947820 4.863973 46 H 4.570997 5.313940 6.256725 4.578258 3.716738 47 H 8.305869 8.710977 10.422552 8.681295 6.876334 48 H 7.049164 7.596778 8.616401 6.950423 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827802 4.543886 4.997722 22 C 6.662683 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809833 1.470284 9.276092 9.178014 25 C 4.912315 4.342184 7.250776 5.585274 5.076636 26 C 9.127105 9.158255 2.511239 10.494062 10.524940 27 C 8.141664 7.607460 2.482774 9.440383 8.975654 28 C 10.326688 10.156567 3.780616 11.685561 11.535628 29 C 9.463143 8.776833 3.762802 10.745063 10.134850 30 C 10.483385 9.991467 4.273868 11.805617 11.364487 31 C 11.830080 11.210607 5.702421 13.137785 12.573779 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471891 5.749143 34 H 2.893270 4.122076 4.798585 4.169403 5.116593 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009739 5.347771 4.130034 3.849012 37 H 4.528144 4.636828 4.296962 5.490139 5.579956 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803168 7.102703 4.405633 5.371481 43 H 7.581470 8.341006 2.220580 8.923394 9.593664 44 H 5.798615 4.892379 7.953324 6.368242 5.533439 45 H 9.240193 9.540824 2.745885 10.611493 10.883330 46 H 7.392152 6.661585 2.670899 8.643599 8.015179 47 H 11.250882 11.180214 4.655768 12.619481 12.558917 48 H 9.811402 8.868680 4.630109 11.037434 10.191877 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823638 2.538608 9.812089 0.000000 25 C 2.091004 7.662908 5.632883 7.947048 0.000000 26 C 8.830075 3.025595 11.106150 1.403782 9.024593 27 C 8.033608 3.778126 9.784120 1.403217 7.808629 28 C 9.876278 4.409581 12.213754 2.425957 9.857686 29 C 9.168222 4.960033 11.019569 2.426841 8.752844 30 C 10.034876 5.219180 12.180255 2.803777 9.738297 31 C 11.263798 6.624104 13.452014 4.232348 10.818186 32 H 4.950264 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824867 6.132031 4.664024 3.871289 34 H 2.646796 4.614959 5.108078 6.065517 4.137734 35 H 6.410640 4.871332 5.727621 4.901475 6.527761 36 H 6.153624 5.781525 4.316183 6.398548 6.582318 37 H 7.009713 4.634093 5.932930 5.355594 7.593208 38 H 3.677139 5.671143 5.124485 5.635221 3.138936 39 H 4.687764 7.285966 3.372922 7.434891 4.276760 40 H 5.058223 8.515228 2.162735 9.990028 6.336397 41 H 5.779346 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945168 5.175804 8.213272 3.150622 43 H 7.614982 1.080595 9.826207 2.948836 8.471450 44 H 3.136752 8.480557 6.223362 8.508599 1.081491 45 H 8.948260 2.727843 11.342766 2.165836 9.368812 46 H 7.467859 4.044525 8.888563 2.147345 7.142483 47 H 10.706118 5.068219 13.198762 3.408811 10.746298 48 H 9.523196 5.902198 11.179723 3.409988 8.888086 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708893 5.020632 6.821945 6.255280 7.063191 34 H 7.066270 6.558303 8.293722 7.864153 8.652213 35 H 6.255155 4.669614 7.192836 5.859448 7.028246 36 H 7.706677 6.350808 8.763926 7.593281 8.719439 37 H 6.541383 5.516099 7.632997 6.770973 7.737932 38 H 6.935027 5.329330 7.797755 6.404644 7.571095 39 H 8.812798 7.054099 9.703373 8.131140 9.404828 40 H 11.149470 10.262012 12.389702 11.594137 12.599196 41 H 11.223874 9.516805 12.161592 10.598439 11.881931 42 H 9.152436 8.580901 10.278427 9.771223 10.565880 43 H 2.917167 4.325206 4.254202 5.325419 5.300665 44 H 9.583565 8.222422 10.304541 9.046168 10.061707 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382996 3.251866 0.000000 34 H 10.015408 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045556 2.473856 4.854833 4.877627 1.774130 38 H 8.740991 4.034335 2.601022 3.460932 3.492714 39 H 10.555325 4.319347 4.530198 4.581150 3.546232 40 H 13.958045 4.494156 6.149627 4.650795 6.438172 41 H 13.028377 5.806307 6.602088 6.116051 5.556430 42 H 11.840620 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143112 4.667214 5.397807 5.926900 44 H 11.045053 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844877 5.867814 7.051999 6.736333 46 H 4.596554 5.573830 4.583493 6.086248 3.783239 47 H 2.676188 8.956407 7.685629 9.113502 8.221661 48 H 2.676179 8.048934 6.776323 8.410606 6.060051 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420175 7.187038 4.508446 5.357774 4.701716 43 H 6.815416 5.592398 6.667601 8.347272 9.354875 44 H 7.266356 8.338940 3.662966 4.661073 7.154618 45 H 8.031798 6.782202 7.433311 9.307388 11.178178 46 H 5.501003 4.869523 4.466284 6.052964 9.516974 47 H 9.758069 8.562486 8.810637 10.753754 13.285684 48 H 7.826448 7.161930 6.521097 8.117829 11.943947 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807098 4.167826 9.291367 0.000000 45 H 11.654804 9.148467 2.249659 10.009515 0.000000 46 H 8.508396 8.075653 4.798841 7.533069 4.298456 47 H 13.207270 11.061209 4.700573 11.198692 2.451503 48 H 10.550669 10.212823 6.348173 9.066645 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007901086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2421 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003142 -0.000001992 2 9 0.000000328 -0.000002330 -0.000000717 3 9 -0.000000074 0.000001430 -0.000000194 4 8 -0.000000176 0.000001432 0.000000568 5 7 0.000000133 -0.000001306 0.000003056 6 7 0.000000254 -0.000000193 -0.000001343 7 7 -0.000000076 0.000000341 0.000003603 8 7 0.000000189 -0.000001203 0.000004997 9 7 -0.000000205 0.000002458 -0.000000057 10 6 0.000000077 0.000000101 0.000000073 11 6 0.000000073 -0.000000401 -0.000001717 12 6 0.000000097 -0.000001337 0.000001277 13 6 0.000000059 0.000000443 0.000000071 14 6 -0.000000019 0.000001087 -0.000002859 15 6 0.000000233 -0.000001068 -0.000001678 16 6 -0.000000061 -0.000000831 -0.000000327 17 6 -0.000000378 0.000002001 0.000000147 18 6 0.000000094 -0.000001208 -0.000001479 19 6 0.000000057 -0.000000464 -0.000000584 20 6 -0.000000348 0.000002320 0.000000337 21 6 -0.000000074 -0.000001569 0.000003741 22 6 0.000000450 -0.000002797 -0.000001959 23 6 -0.000000111 0.000001104 -0.000000147 24 6 0.000000059 -0.000000462 -0.000001115 25 6 -0.000000620 0.000000460 0.000005477 26 6 0.000000216 -0.000001332 -0.000001313 27 6 -0.000000139 0.000001203 -0.000000710 28 6 0.000000119 -0.000000584 -0.000001077 29 6 -0.000000142 0.000001969 -0.000000425 30 6 0.000000032 0.000001076 -0.000000563 31 6 -0.000000471 0.000001729 -0.000000157 32 1 0.000000210 -0.000001360 -0.000002104 33 1 0.000000167 -0.000001497 0.000001430 34 1 0.000000245 -0.000002528 0.000000915 35 1 -0.000000145 0.000002087 -0.000002447 36 1 -0.000000105 0.000001578 -0.000002915 37 1 0.000000068 0.000000725 -0.000004089 38 1 -0.000000282 0.000001573 0.000001828 39 1 -0.000000341 0.000002954 0.000000645 40 1 0.000000226 -0.000001447 -0.000000827 41 1 -0.000000428 0.000003570 0.000000551 42 1 0.000000237 -0.000003090 0.000003494 43 1 0.000000508 -0.000003814 -0.000002030 44 1 -0.000000329 0.000001115 0.000006093 45 1 0.000000370 -0.000002631 -0.000001607 46 1 -0.000000202 0.000001916 -0.000000653 47 1 0.000000169 -0.000001323 -0.000001089 48 1 -0.000000398 0.000003247 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000048 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= -4.55D-12 DEPred=-2.36D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.08471112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40972 0.59028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 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3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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 0.000004 0.000004 YES Predicted change in Energy=-2.544499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714506 2.562693 2 9 0 -3.569187 -1.142776 1.731902 3 9 0 -7.010343 -1.112178 -1.438209 4 8 0 -0.873560 0.290284 -1.258477 5 7 0 -2.130721 2.040708 0.730763 6 7 0 1.550278 -1.017721 0.229853 7 7 0 -1.823384 2.743146 -0.382125 8 7 0 -3.484795 3.761550 0.751178 9 7 0 8.660972 0.929643 -1.670681 10 6 0 -1.561304 -0.209810 -0.138800 11 6 0 -0.886713 -1.562261 0.256166 12 6 0 -1.438149 0.801589 1.025637 13 6 0 -3.038211 -0.457600 -0.476238 14 6 0 -0.805307 -2.513687 -0.940750 15 6 0 0.478425 -1.383333 0.866200 16 6 0 -3.968980 -0.907496 0.461851 17 6 0 -3.519364 -0.242471 -1.770090 18 6 0 2.652169 -0.968554 1.055222 19 6 0 -5.304169 -1.134889 0.170768 20 6 0 -4.851003 -0.456595 -2.113594 21 6 0 -3.122155 2.659635 1.390321 22 6 0 2.404217 -1.316032 2.361008 23 6 0 -5.722417 -0.899780 -1.130734 24 6 0 3.948879 -0.565542 0.491432 25 6 0 -2.665711 3.762727 -0.326404 26 6 0 5.113801 -0.522429 1.273545 27 6 0 4.033880 -0.212360 -0.863949 28 6 0 6.325757 -0.139169 0.723657 29 6 0 5.240889 0.172528 -1.425733 30 6 0 6.396825 0.211563 -0.633215 31 6 0 7.644701 0.607321 -1.205054 32 1 0 -1.527027 -2.012008 1.020943 33 1 0 -0.380159 1.026614 1.182509 34 1 0 -1.859328 0.401270 1.947623 35 1 0 -0.152183 -2.100498 -1.710762 36 1 0 -1.796837 -2.677951 -1.370259 37 1 0 -0.403915 -3.479702 -0.623580 38 1 0 -1.072266 1.245545 -1.315165 39 1 0 -2.815624 0.095739 -2.522174 40 1 0 -5.989073 -1.482699 0.934823 41 1 0 -5.210877 -0.286099 -3.121966 42 1 0 -3.535546 2.282923 2.315562 43 1 0 3.087328 -1.361045 3.197081 44 1 0 -2.680017 4.529062 -1.089391 45 1 0 5.080879 -0.791397 2.324029 46 1 0 3.135449 -0.244093 -1.469714 47 1 0 7.219361 -0.110041 1.337870 48 1 0 5.294609 0.443692 -2.474790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611004 4.273457 6.297563 0.000000 5 N 5.075905 3.634010 6.201277 2.932833 0.000000 6 N 2.562361 5.336733 8.722132 3.130655 4.811928 7 N 5.930654 4.755767 6.548540 2.772488 1.351442 8 N 7.156466 5.002135 6.401260 4.786121 2.189802 9 N 9.352683 12.862709 15.805480 9.564832 11.111347 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672581 2.969964 6.386108 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919235 14 C 3.916179 4.081849 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660121 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959262 3.843806 6.111068 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140501 5.872909 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641550 11.141224 5.201014 6.619015 25 C 7.072787 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717178 12.437695 6.551346 7.703725 27 C 4.977179 8.087691 11.095688 4.948866 6.754385 28 C 6.077502 9.996684 13.545182 7.479536 8.732922 29 C 6.294682 9.450827 12.318413 6.117870 7.904506 30 C 6.767070 10.331961 13.496387 7.297647 8.827528 31 C 8.191640 11.723473 14.757416 8.524326 10.067813 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270979 3.895894 7.443247 2.596929 2.072904 34 H 3.416323 2.313921 6.347230 3.356059 2.059650 35 H 4.384981 4.944196 6.934364 2.537870 5.198580 36 H 4.784389 3.888623 5.443978 3.110523 5.176051 37 H 3.821419 4.585680 7.064961 3.851812 5.940625 38 H 5.208245 4.606876 6.390208 0.977354 2.436889 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866797 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819354 11.113541 6.186075 6.699454 44 H 8.005947 6.396879 7.120181 4.610761 3.131548 45 H 4.433123 8.677426 12.667082 7.032761 7.909898 46 H 4.909747 7.483991 10.182909 4.049979 6.147760 47 H 6.775521 10.845026 14.532562 8.508623 9.613446 48 H 7.118558 9.938814 12.446167 6.288821 8.243880 6 7 8 9 10 6 N 0.000000 7 N 5.089228 0.000000 8 N 6.961694 2.254286 0.000000 9 N 7.613556 10.717785 12.704517 0.000000 10 C 3.235826 2.974533 4.501509 10.399036 0.000000 11 C 2.497227 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453649 1.547259 13 C 4.676166 3.424826 4.416697 11.841538 1.535095 14 C 3.026054 5.383571 7.029998 10.099493 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525232 4.317761 4.702992 12.939802 2.577683 17 C 5.504731 3.703606 4.731825 12.237006 2.548759 18 C 1.377612 5.989429 7.754267 6.865815 4.444630 19 C 6.855704 5.240296 5.255674 14.236517 3.867899 20 C 6.839810 4.733160 5.278844 13.590118 3.844845 21 C 6.058157 2.198941 1.324473 12.296532 3.606686 22 C 2.315172 6.471037 7.940646 7.774610 4.816443 23 C 7.399811 5.388300 5.502412 14.509315 4.332995 24 C 2.454827 6.710406 8.605272 5.395751 5.557504 25 C 6.398177 1.323693 1.353545 11.752753 4.127465 26 C 3.746105 7.844091 9.620873 4.833157 6.830042 27 C 2.830775 6.578352 8.656273 4.833733 5.641979 28 C 4.880665 8.714298 10.557618 3.511189 7.934390 29 C 4.216428 7.589543 9.682850 3.511437 6.933413 30 C 5.073958 8.604871 10.590816 2.591975 7.984599 31 C 6.468517 9.740821 11.732079 1.163403 9.303501 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734495 4.159891 9.481147 2.160950 34 H 4.073044 3.303544 3.919835 11.137685 2.194402 35 H 2.799423 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510481 6.986907 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134640 3.502392 38 H 3.793045 1.917694 4.052203 9.744850 1.934180 39 H 5.279636 3.545859 4.959918 11.538315 2.710563 40 H 7.586501 6.078246 5.814403 15.074212 4.730544 41 H 7.581767 5.306427 5.862087 14.000446 4.714285 42 H 6.411712 3.228129 2.153186 12.902580 4.016870 43 H 3.359291 7.332816 8.684251 7.746475 5.836371 44 H 7.099480 2.103222 2.150451 11.912672 4.961054 45 H 4.111196 8.214932 9.827205 5.633538 7.107908 46 H 2.449448 5.890371 8.050166 5.652385 4.881802 47 H 5.847229 9.636924 11.397912 3.494361 8.904526 48 H 4.844671 7.767405 9.924364 3.495017 7.272377 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574691 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914970 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175825 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074092 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583413 7.054606 5.333732 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688986 8.337940 6.626013 4.732208 27 C 5.223899 5.877221 7.086955 5.359079 4.123815 28 C 7.366373 7.826522 9.445900 7.698094 5.979929 29 C 6.586788 7.142443 8.357158 6.633811 5.509512 30 C 7.548998 8.030364 9.460038 7.706638 6.310262 31 C 8.923411 9.354779 10.760568 9.011835 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465537 7.199424 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835287 8.594913 6.947822 4.863973 46 H 4.570997 5.313946 6.256728 4.578255 3.716738 47 H 8.305869 8.710973 10.422551 8.681297 6.876334 48 H 7.049164 7.596783 8.616405 6.950421 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160949 2.425644 0.000000 21 C 3.782009 4.309082 6.827801 4.543886 4.997722 22 C 6.662682 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809834 1.470284 9.276092 9.178014 25 C 4.912315 4.342184 7.250776 5.585274 5.076636 26 C 9.127104 9.158254 2.511239 10.494061 10.524940 27 C 8.141666 7.607463 2.482774 9.440384 8.975656 28 C 10.326687 10.156567 3.780616 11.685560 11.535628 29 C 9.463145 8.776835 3.762802 10.745065 10.134852 30 C 10.483386 9.991468 4.273868 11.805617 11.364488 31 C 11.830081 11.210609 5.702421 13.137786 12.573781 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471891 5.749143 34 H 2.893270 4.122076 4.798584 4.169403 5.116593 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348036 3.009739 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296962 5.490140 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715223 4.803168 7.102702 4.405633 5.371481 43 H 7.581469 8.341006 2.220580 8.923393 9.593664 44 H 5.798615 4.892379 7.953324 6.368242 5.533439 45 H 9.240191 9.540823 2.745885 10.611491 10.883329 46 H 7.392155 6.661588 2.670899 8.643602 8.015182 47 H 11.250881 11.180213 4.655768 12.619479 12.558917 48 H 9.811404 8.868683 4.630109 11.037437 10.191880 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078042 8.854812 0.000000 24 C 7.823637 2.538608 9.812089 0.000000 25 C 2.091004 7.662907 5.632883 7.947048 0.000000 26 C 8.830070 3.025595 11.106150 1.403782 9.024589 27 C 8.033612 3.778126 9.784122 1.403217 7.808635 28 C 9.876274 4.409580 12.213753 2.425957 9.857683 29 C 9.168227 4.960033 11.019571 2.426841 8.752850 30 C 10.034877 5.219180 12.180256 2.803777 9.738299 31 C 11.263798 6.624104 13.452015 4.232348 10.818188 32 H 4.950265 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824866 6.132031 4.664024 3.871289 34 H 2.646797 4.614957 5.108078 6.065517 4.137734 35 H 6.410641 4.871332 5.727622 4.901475 6.527762 36 H 6.153624 5.781525 4.316183 6.398548 6.582318 37 H 7.009714 4.634094 5.932930 5.355594 7.593208 38 H 3.677139 5.671142 5.124484 5.635222 3.138936 39 H 4.687765 7.285966 3.372922 7.434892 4.276760 40 H 5.058223 8.515227 2.162735 9.990028 6.336397 41 H 5.779346 9.439991 2.145526 9.850679 5.539498 42 H 1.081145 6.945166 5.175804 8.213272 3.150622 43 H 7.614981 1.080595 9.826207 2.948836 8.471449 44 H 3.136752 8.480555 6.223361 8.508599 1.081491 45 H 8.948251 2.727843 11.342765 2.165836 9.368804 46 H 7.467868 4.044525 8.888566 2.147345 7.142494 47 H 10.706112 5.068219 13.198761 3.408811 10.746292 48 H 9.523204 5.902198 11.179726 3.409988 8.888096 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708889 5.020635 6.821942 6.255283 7.063192 34 H 7.066267 6.558306 8.293720 7.864156 8.652213 35 H 6.255156 4.669612 7.192837 5.859447 7.028246 36 H 7.706679 6.350807 8.763928 7.593280 8.719440 37 H 6.541386 5.516096 7.632999 6.770970 7.737932 38 H 6.935025 5.329334 7.797754 6.404648 7.571096 39 H 8.812798 7.054101 9.703373 8.131143 9.404829 40 H 11.149469 10.262013 12.389701 11.594139 12.599196 41 H 11.223874 9.516807 12.161592 10.598442 11.881932 42 H 9.152432 8.580905 10.278424 9.771227 10.565881 43 H 2.917167 4.325205 4.254201 5.325419 5.300664 44 H 9.583560 8.222428 10.304538 9.046175 10.061708 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382997 3.251866 0.000000 34 H 10.015408 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266358 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045556 2.473855 4.854833 4.877627 1.774130 38 H 8.740993 4.034335 2.601022 3.460932 3.492714 39 H 10.555327 4.319347 4.530198 4.581150 3.546233 40 H 13.958046 4.494156 6.149627 4.650795 6.438173 41 H 13.028378 5.806307 6.602088 6.116051 5.556431 42 H 11.840621 4.914938 3.580306 2.546705 6.846372 43 H 6.634976 5.143112 4.667213 5.397806 5.926900 44 H 11.045055 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844877 5.867807 7.051993 6.736335 46 H 4.596554 5.573830 4.583501 6.086254 3.783235 47 H 2.676188 8.956407 7.685625 9.113498 8.221663 48 H 2.676179 8.048934 6.776329 8.410610 6.060049 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357774 4.701717 43 H 6.815417 5.592399 6.667600 8.347272 9.354874 44 H 7.266356 8.338940 3.662966 4.661073 7.154618 45 H 8.031800 6.782207 7.433307 9.307387 11.178176 46 H 5.501000 4.869518 4.466292 6.052969 9.516976 47 H 9.758071 8.562490 8.810635 10.753754 13.285683 48 H 7.826446 7.161925 6.521104 8.117833 11.943949 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610390 0.000000 44 H 5.807098 4.167826 9.291366 0.000000 45 H 11.654803 9.148459 2.249659 10.009507 0.000000 46 H 8.508399 8.075661 4.798841 7.533080 4.298456 47 H 13.207269 11.061202 4.700572 11.198686 2.451503 48 H 10.550672 10.212830 6.348173 9.066656 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007707984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3126 1668. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000459 -0.000003134 -0.000002114 2 9 0.000000302 -0.000002316 -0.000000781 3 9 -0.000000188 0.000001411 -0.000000224 4 8 -0.000000223 0.000001483 0.000000607 5 7 -0.000000006 -0.000000957 0.000002899 6 7 0.000000055 -0.000000246 -0.000001357 7 7 -0.000000181 0.000000308 0.000003786 8 7 -0.000000097 -0.000001086 0.000005249 9 7 -0.000000347 0.000002416 0.000000005 10 6 -0.000000025 0.000000068 0.000000105 11 6 0.000000107 -0.000000380 -0.000001666 12 6 0.000000098 -0.000001320 0.000001320 13 6 -0.000000065 0.000000410 -0.000000003 14 6 -0.000000022 0.000001103 -0.000002850 15 6 0.000000163 -0.000001068 -0.000001674 16 6 0.000000148 -0.000000765 -0.000000436 17 6 -0.000000221 0.000001980 0.000000379 18 6 0.000000224 -0.000001185 -0.000001475 19 6 0.000000084 -0.000000484 -0.000000484 20 6 -0.000000281 0.000002353 0.000000258 21 6 0.000000120 -0.000001956 0.000003888 22 6 0.000000417 -0.000002823 -0.000001848 23 6 -0.000000128 0.000001100 -0.000000137 24 6 0.000000106 -0.000000439 -0.000001159 25 6 -0.000000196 0.000000231 0.000005132 26 6 0.000000168 -0.000001369 -0.000001288 27 6 -0.000000142 0.000001214 -0.000000694 28 6 0.000000097 -0.000000661 -0.000000864 29 6 -0.000000342 0.000001973 -0.000000522 30 6 -0.000000191 0.000001023 -0.000000517 31 6 0.000000066 0.000001895 -0.000000394 32 1 0.000000249 -0.000001349 -0.000002136 33 1 0.000000109 -0.000001495 0.000001435 34 1 0.000000275 -0.000002500 0.000000875 35 1 -0.000000158 0.000002066 -0.000002445 36 1 -0.000000074 0.000001577 -0.000002908 37 1 0.000000069 0.000000721 -0.000004102 38 1 -0.000000240 0.000001544 0.000001784 39 1 -0.000000382 0.000002941 0.000000652 40 1 0.000000202 -0.000001453 -0.000000820 41 1 -0.000000451 0.000003569 0.000000528 42 1 0.000000231 -0.000003030 0.000003441 43 1 0.000000537 -0.000003811 -0.000002010 44 1 -0.000000370 0.000001204 0.000006059 45 1 0.000000384 -0.000002649 -0.000001620 46 1 -0.000000198 0.000001938 -0.000000651 47 1 0.000000232 -0.000001334 -0.000001088 48 1 -0.000000372 0.000003278 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000025 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= -1.36D-11 DEPred=-2.54D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-6.82285593D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62889 0.37111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 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-0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.018905D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562693 2 9 0 -3.569187 -1.142775 1.731902 3 9 0 -7.010342 -1.112178 -1.438209 4 8 0 -0.873560 0.290283 -1.258477 5 7 0 -2.130721 2.040708 0.730762 6 7 0 1.550278 -1.017721 0.229854 7 7 0 -1.823384 2.743146 -0.382126 8 7 0 -3.484794 3.761550 0.751177 9 7 0 8.660972 0.929645 -1.670680 10 6 0 -1.561304 -0.209811 -0.138800 11 6 0 -0.886713 -1.562261 0.256166 12 6 0 -1.438149 0.801589 1.025637 13 6 0 -3.038211 -0.457600 -0.476238 14 6 0 -0.805307 -2.513687 -0.940749 15 6 0 0.478425 -1.383333 0.866200 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519364 -0.242471 -1.770090 18 6 0 2.652169 -0.968554 1.055222 19 6 0 -5.304169 -1.134888 0.170768 20 6 0 -4.851003 -0.456596 -2.113594 21 6 0 -3.122155 2.659636 1.390320 22 6 0 2.404217 -1.316033 2.361008 23 6 0 -5.722417 -0.899780 -1.130733 24 6 0 3.948879 -0.565542 0.491432 25 6 0 -2.665710 3.762727 -0.326406 26 6 0 5.113801 -0.522431 1.273545 27 6 0 4.033879 -0.212357 -0.863948 28 6 0 6.325757 -0.139172 0.723656 29 6 0 5.240888 0.172531 -1.425733 30 6 0 6.396825 0.211564 -0.633215 31 6 0 7.644700 0.607323 -1.205054 32 1 0 -1.527028 -2.012008 1.020943 33 1 0 -0.380158 1.026614 1.182509 34 1 0 -1.859328 0.401270 1.947623 35 1 0 -0.152184 -2.100499 -1.710761 36 1 0 -1.796838 -2.677951 -1.370259 37 1 0 -0.403915 -3.479702 -0.623579 38 1 0 -1.072265 1.245545 -1.315165 39 1 0 -2.815624 0.095738 -2.522174 40 1 0 -5.989073 -1.482698 0.934823 41 1 0 -5.210877 -0.286100 -3.121966 42 1 0 -3.535546 2.282924 2.315561 43 1 0 3.087328 -1.361046 3.197081 44 1 0 -2.680016 4.529061 -1.089393 45 1 0 5.080879 -0.791402 2.324027 46 1 0 3.135447 -0.244088 -1.469713 47 1 0 7.219362 -0.110045 1.337868 48 1 0 5.294608 0.443698 -2.474789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611004 4.273457 6.297563 0.000000 5 N 5.075906 3.634010 6.201277 2.932833 0.000000 6 N 2.562361 5.336733 8.722132 3.130654 4.811928 7 N 5.930655 4.755768 6.548540 2.772488 1.351442 8 N 7.156466 5.002135 6.401260 4.786120 2.189802 9 N 9.352683 12.862709 15.805479 9.564831 11.111346 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672582 2.969964 6.386108 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919235 14 C 3.916179 4.081849 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959263 3.843806 6.111069 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140501 5.872910 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641550 11.141223 5.201013 6.619014 25 C 7.072788 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717179 12.437696 6.551346 7.703726 27 C 4.977179 8.087690 11.095687 4.948864 6.754383 28 C 6.077502 9.996685 13.545182 7.479536 8.732922 29 C 6.294682 9.450826 12.318412 6.117869 7.904503 30 C 6.767070 10.331961 13.496386 7.297647 8.827527 31 C 8.191640 11.723473 14.757416 8.524326 10.067811 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270980 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313921 6.347230 3.356059 2.059650 35 H 4.384980 4.944196 6.934364 2.537870 5.198580 36 H 4.784389 3.888623 5.443978 3.110523 5.176051 37 H 3.821418 4.585680 7.064961 3.851812 5.940625 38 H 5.208246 4.606877 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866798 3.475228 6.139359 4.881653 2.131617 43 H 2.446111 6.819354 11.113541 6.186075 6.699454 44 H 8.005948 6.396879 7.120181 4.610760 3.131548 45 H 4.433123 8.677427 12.667082 7.032762 7.909900 46 H 4.909747 7.483990 10.182908 4.049977 6.147756 47 H 6.775521 10.845026 14.532562 8.508623 9.613447 48 H 7.118558 9.938813 12.446166 6.288819 8.243876 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613556 10.717783 12.704515 0.000000 10 C 3.235826 2.974533 4.501509 10.399035 0.000000 11 C 2.497227 4.452112 5.944580 10.053886 1.562112 12 C 3.588016 2.428959 3.609080 10.453648 1.547259 13 C 4.676166 3.424826 4.416698 11.841538 1.535095 14 C 3.026055 5.383570 7.029998 10.099494 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702992 12.939801 2.577683 17 C 5.504730 3.703606 4.731825 12.237006 2.548759 18 C 1.377612 5.989429 7.754266 6.865815 4.444630 19 C 6.855703 5.240296 5.255674 14.236516 3.867899 20 C 6.839810 4.733160 5.278844 13.590117 3.844845 21 C 6.058157 2.198941 1.324473 12.296530 3.606686 22 C 2.315172 6.471037 7.940646 7.774610 4.816443 23 C 7.399810 5.388300 5.502413 14.509314 4.332995 24 C 2.454827 6.710405 8.605271 5.395751 5.557504 25 C 6.398176 1.323693 1.353545 11.752750 4.127464 26 C 3.746105 7.844091 9.620874 4.833157 6.830042 27 C 2.830775 6.578349 8.656270 4.833733 5.641978 28 C 4.880665 8.714299 10.557618 3.511189 7.934390 29 C 4.216428 7.589539 9.682847 3.511438 6.933411 30 C 5.073958 8.604870 10.590814 2.591975 7.984599 31 C 6.468517 9.740819 11.732077 1.163403 9.303500 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968744 2.734495 4.159890 9.481146 2.160950 34 H 4.073043 3.303544 3.919835 11.137684 2.194402 35 H 2.799423 5.293304 7.178513 9.319608 2.833969 36 H 4.064468 5.510481 6.986907 11.066652 2.768336 37 H 3.257080 6.387255 7.988586 10.134641 3.502392 38 H 3.793045 1.917694 4.052203 9.744849 1.934180 39 H 5.279635 3.545858 4.959918 11.538314 2.710563 40 H 7.586501 6.078246 5.814403 15.074212 4.730544 41 H 7.581767 5.306427 5.862088 14.000445 4.714285 42 H 6.411711 3.228129 2.153186 12.902578 4.016870 43 H 3.359291 7.332817 8.684252 7.746475 5.836371 44 H 7.099479 2.103222 2.150451 11.912669 4.961054 45 H 4.111196 8.214934 9.827207 5.633538 7.107909 46 H 2.449448 5.890366 8.050160 5.652385 4.881800 47 H 5.847229 9.636925 11.397913 3.494361 8.904527 48 H 4.844671 7.767400 9.924359 3.495017 7.272375 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574691 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914970 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585991 6.197330 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583412 7.054605 5.333732 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688986 8.337940 6.626012 4.732208 27 C 5.223899 5.877219 7.086954 5.359080 4.123815 28 C 7.366373 7.826523 9.445900 7.698094 5.979929 29 C 6.586788 7.142441 8.357157 6.633812 5.509512 30 C 7.548998 8.030363 9.460038 7.706639 6.310262 31 C 8.923411 9.354778 10.760568 9.011836 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034028 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465538 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982585 45 H 6.362580 6.835289 8.594913 6.947821 4.863973 46 H 4.570997 5.313943 6.256727 4.578256 3.716738 47 H 8.305869 8.710974 10.422551 8.681297 6.876334 48 H 7.049164 7.596781 8.616403 6.950422 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782009 4.309082 6.827801 4.543887 4.997722 22 C 6.662683 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809834 1.470284 9.276092 9.178014 25 C 4.912315 4.342184 7.250776 5.585274 5.076636 26 C 9.127104 9.158254 2.511239 10.494062 10.524940 27 C 8.141665 7.607462 2.482774 9.440384 8.975655 28 C 10.326687 10.156566 3.780616 11.685561 11.535627 29 C 9.463144 8.776834 3.762802 10.745064 10.134851 30 C 10.483386 9.991468 4.273868 11.805617 11.364488 31 C 11.830081 11.210608 5.702421 13.137786 12.573780 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893270 4.122076 4.798584 4.169403 5.116593 35 H 4.550982 3.846256 4.098335 5.569157 4.994356 36 H 3.348036 3.009738 5.347771 4.130034 3.849012 37 H 4.528145 4.636828 4.296963 5.490139 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102702 4.405634 5.371481 43 H 7.581469 8.341006 2.220580 8.923393 9.593664 44 H 5.798615 4.892379 7.953323 6.368242 5.533439 45 H 9.240191 9.540823 2.745885 10.611491 10.883329 46 H 7.392154 6.661587 2.670899 8.643601 8.015181 47 H 11.250881 11.180213 4.655768 12.619480 12.558917 48 H 9.811403 8.868682 4.630109 11.037435 10.191879 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078042 8.854812 0.000000 24 C 7.823637 2.538608 9.812089 0.000000 25 C 2.091004 7.662907 5.632883 7.947047 0.000000 26 C 8.830071 3.025595 11.106150 1.403782 9.024589 27 C 8.033609 3.778126 9.784121 1.403217 7.808632 28 C 9.876274 4.409580 12.213753 2.425957 9.857683 29 C 9.168224 4.960033 11.019570 2.426841 8.752846 30 C 10.034875 5.219180 12.180255 2.803777 9.738297 31 C 11.263797 6.624104 13.452014 4.232348 10.818186 32 H 4.950265 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824866 6.132031 4.664023 3.871289 34 H 2.646797 4.614958 5.108078 6.065516 4.137734 35 H 6.410641 4.871332 5.727622 4.901475 6.527761 36 H 6.153624 5.781525 4.316183 6.398548 6.582317 37 H 7.009714 4.634094 5.932930 5.355595 7.593208 38 H 3.677139 5.671143 5.124484 5.635221 3.138936 39 H 4.687765 7.285966 3.372922 7.434891 4.276760 40 H 5.058224 8.515228 2.162735 9.990028 6.336397 41 H 5.779346 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945167 5.175805 8.213271 3.150622 43 H 7.614982 1.080595 9.826207 2.948836 8.471449 44 H 3.136752 8.480556 6.223362 8.508598 1.081491 45 H 8.948254 2.727843 11.342765 2.165836 9.368806 46 H 7.467863 4.044525 8.888565 2.147345 7.142488 47 H 10.706113 5.068219 13.198762 3.408811 10.746293 48 H 9.523200 5.902198 11.179724 3.409988 8.888091 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708890 5.020633 6.821943 6.255281 7.063191 34 H 7.066268 6.558304 8.293720 7.864154 8.652212 35 H 6.255156 4.669613 7.192837 5.859448 7.028247 36 H 7.706678 6.350807 8.763927 7.593280 8.719440 37 H 6.541385 5.516098 7.632999 6.770972 7.737933 38 H 6.935025 5.329332 7.797754 6.404646 7.571095 39 H 8.812797 7.054100 9.703373 8.131142 9.404828 40 H 11.149469 10.262013 12.389701 11.594138 12.599196 41 H 11.223874 9.516806 12.161592 10.598441 11.881931 42 H 9.152433 8.580903 10.278424 9.771224 10.565879 43 H 2.917167 4.325205 4.254201 5.325419 5.300664 44 H 9.583561 8.222424 10.304537 9.046170 10.061706 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382996 3.251866 0.000000 34 H 10.015407 2.606352 1.778875 0.000000 35 H 8.269186 3.059450 4.266358 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045557 2.473855 4.854833 4.877627 1.774130 38 H 8.740992 4.034335 2.601022 3.460932 3.492714 39 H 10.555326 4.319346 4.530198 4.581150 3.546232 40 H 13.958046 4.494156 6.149628 4.650795 6.438173 41 H 13.028378 5.806307 6.602088 6.116051 5.556431 42 H 11.840619 4.914939 3.580306 2.546705 6.846372 43 H 6.634976 5.143112 4.667214 5.397806 5.926900 44 H 11.045052 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867809 7.051995 6.736334 46 H 4.596554 5.573830 4.583497 6.086251 3.783237 47 H 2.676188 8.956407 7.685626 9.113499 8.221662 48 H 2.676179 8.048934 6.776325 8.410608 6.060050 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508446 5.357775 4.701717 43 H 6.815417 5.592399 6.667601 8.347272 9.354874 44 H 7.266355 8.338939 3.662966 4.661073 7.154618 45 H 8.031800 6.782205 7.433308 9.307387 11.178177 46 H 5.501001 4.869521 4.466289 6.052967 9.516975 47 H 9.758071 8.562489 8.810635 10.753754 13.285683 48 H 7.826447 7.161928 6.521101 8.117831 11.943949 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485517 7.610391 0.000000 44 H 5.807098 4.167826 9.291366 0.000000 45 H 11.654803 9.148461 2.249659 10.009509 0.000000 46 H 8.508398 8.075657 4.798841 7.533074 4.298456 47 H 13.207269 11.061204 4.700572 11.198687 2.451503 48 H 10.550671 10.212826 6.348173 9.066650 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007885968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2848 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000467 -0.000003114 -0.000002224 2 9 0.000000289 -0.000002320 -0.000000812 3 9 -0.000000261 0.000001399 -0.000000241 4 8 -0.000000219 0.000001532 0.000000634 5 7 -0.000000194 -0.000000701 0.000002894 6 7 -0.000000123 -0.000000290 -0.000001425 7 7 -0.000000240 0.000000460 0.000003776 8 7 -0.000000304 -0.000001125 0.000005569 9 7 -0.000000294 0.000002404 -0.000000017 10 6 -0.000000110 0.000000020 0.000000078 11 6 0.000000148 -0.000000369 -0.000001629 12 6 0.000000160 -0.000001427 0.000001350 13 6 -0.000000174 0.000000403 -0.000000065 14 6 -0.000000027 0.000001110 -0.000002848 15 6 0.000000134 -0.000001079 -0.000001623 16 6 0.000000305 -0.000000710 -0.000000510 17 6 -0.000000116 0.000001978 0.000000543 18 6 0.000000298 -0.000001184 -0.000001438 19 6 0.000000096 -0.000000513 -0.000000402 20 6 -0.000000220 0.000002388 0.000000199 21 6 0.000000161 -0.000002157 0.000004001 22 6 0.000000339 -0.000002843 -0.000001704 23 6 -0.000000151 0.000001090 -0.000000141 24 6 0.000000128 -0.000000413 -0.000001243 25 6 0.000000190 0.000000045 0.000004790 26 6 0.000000277 -0.000001302 -0.000001196 27 6 -0.000000028 0.000001223 -0.000000861 28 6 0.000000138 -0.000000537 -0.000001124 29 6 -0.000000085 0.000001920 -0.000000353 30 6 -0.000000120 0.000001068 -0.000000662 31 6 -0.000000367 0.000001776 -0.000000184 32 1 0.000000278 -0.000001338 -0.000002162 33 1 0.000000093 -0.000001483 0.000001438 34 1 0.000000288 -0.000002487 0.000000852 35 1 -0.000000170 0.000002054 -0.000002438 36 1 -0.000000049 0.000001573 -0.000002905 37 1 0.000000070 0.000000723 -0.000004114 38 1 -0.000000235 0.000001515 0.000001797 39 1 -0.000000420 0.000002937 0.000000656 40 1 0.000000184 -0.000001463 -0.000000816 41 1 -0.000000473 0.000003572 0.000000515 42 1 0.000000257 -0.000002972 0.000003345 43 1 0.000000573 -0.000003803 -0.000001987 44 1 -0.000000412 0.000001261 0.000006060 45 1 0.000000360 -0.000002622 -0.000001578 46 1 -0.000000224 0.000001896 -0.000000650 47 1 0.000000185 -0.000001313 -0.000001061 48 1 -0.000000399 0.000003218 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000074 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 Trust test= 0.00D+00 RLast= 4.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.10940685D-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: 0.16709 0.83291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 0.00000 -0.00000 1.89873 A20 1.87151 0.00000 -0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 -0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 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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 YES Predicted change in Energy=-3.991755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714501 2.562695 2 9 0 -3.569188 -1.142778 1.731900 3 9 0 -7.010341 -1.112181 -1.438213 4 8 0 -0.873560 0.290287 -1.258475 5 7 0 -2.130724 2.040708 0.730765 6 7 0 1.550279 -1.017720 0.229854 7 7 0 -1.823387 2.743147 -0.382122 8 7 0 -3.484800 3.761548 0.751180 9 7 0 8.660975 0.929636 -1.670684 10 6 0 -1.561304 -0.209809 -0.138799 11 6 0 -0.886712 -1.562259 0.256167 12 6 0 -1.438151 0.801590 1.025639 13 6 0 -3.038210 -0.457600 -0.476238 14 6 0 -0.805306 -2.513685 -0.940749 15 6 0 0.478425 -1.383330 0.866201 16 6 0 -3.968980 -0.907497 0.461850 17 6 0 -3.519363 -0.242470 -1.770090 18 6 0 2.652170 -0.968552 1.055222 19 6 0 -5.304169 -1.134891 0.170765 20 6 0 -4.851001 -0.456595 -2.113596 21 6 0 -3.122160 2.659634 1.390322 22 6 0 2.404217 -1.316028 2.361009 23 6 0 -5.722415 -0.899782 -1.130736 24 6 0 3.948880 -0.565542 0.491431 25 6 0 -2.665715 3.762727 -0.326402 26 6 0 5.113802 -0.522429 1.273545 27 6 0 4.033881 -0.212361 -0.863949 28 6 0 6.325758 -0.139172 0.723656 29 6 0 5.240890 0.172525 -1.425735 30 6 0 6.396827 0.211559 -0.633217 31 6 0 7.644703 0.607315 -1.205057 32 1 0 -1.527026 -2.012007 1.020944 33 1 0 -0.380161 1.026616 1.182512 34 1 0 -1.859331 0.401270 1.947624 35 1 0 -0.152183 -2.100495 -1.710761 36 1 0 -1.796836 -2.677949 -1.370258 37 1 0 -0.403913 -3.479699 -0.623579 38 1 0 -1.072266 1.245548 -1.315163 39 1 0 -2.815623 0.095741 -2.522173 40 1 0 -5.989073 -1.482702 0.934819 41 1 0 -5.210875 -0.286099 -3.121968 42 1 0 -3.535552 2.282921 2.315563 43 1 0 3.087328 -1.361040 3.197082 44 1 0 -2.680021 4.529063 -1.089388 45 1 0 5.080880 -0.791397 2.324028 46 1 0 3.135450 -0.244093 -1.469715 47 1 0 7.219363 -0.110044 1.337868 48 1 0 5.294611 0.443688 -2.474792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611003 4.273456 6.297563 0.000000 5 N 5.075904 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336734 8.722132 3.130655 4.811931 7 N 5.930652 4.755767 6.548540 2.772489 1.351441 8 N 7.156464 5.002134 6.401259 4.786120 2.189802 9 N 9.352683 12.862712 15.805480 9.564833 11.111355 10 C 3.861508 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672580 2.969964 6.386108 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420111 2.919234 14 C 3.916180 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260475 9.980078 4.400982 5.660123 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661203 21 C 5.959260 3.843806 6.111068 4.205489 1.342025 22 C 1.711993 6.008941 10.154287 5.140500 5.872910 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641552 11.141224 5.201014 6.619019 25 C 7.072785 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717181 12.437696 6.551346 7.703729 27 C 4.977179 8.087692 11.095688 4.948867 6.754390 28 C 6.077502 9.996687 13.545182 7.479536 8.732927 29 C 6.294682 9.450829 12.318413 6.117871 7.904511 30 C 6.767070 10.331963 13.496387 7.297649 8.827534 31 C 8.191640 11.723476 14.757416 8.524328 10.067820 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270977 3.895894 7.443248 2.596929 2.072904 34 H 3.416322 2.313921 6.347230 3.356059 2.059650 35 H 4.384981 4.944195 6.934362 2.537870 5.198580 36 H 4.784390 3.888621 5.443977 3.110524 5.176051 37 H 3.821420 4.585679 7.064960 3.851812 5.940625 38 H 5.208244 4.606877 6.390208 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453889 42 H 5.866796 3.475227 6.139357 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186074 6.699454 44 H 8.005945 6.396879 7.120181 4.610761 3.131548 45 H 4.433123 8.677428 12.667082 7.032761 7.909901 46 H 4.909747 7.483992 10.182909 4.049980 6.147765 47 H 6.775521 10.845028 14.532563 8.508623 9.613451 48 H 7.118558 9.938816 12.446166 6.288823 8.243887 6 7 8 9 10 6 N 0.000000 7 N 5.089230 0.000000 8 N 6.961696 2.254286 0.000000 9 N 7.613556 10.717792 12.704527 0.000000 10 C 3.235827 2.974533 4.501509 10.399038 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588019 2.428959 3.609079 10.453655 1.547259 13 C 4.676167 3.424826 4.416697 11.841540 1.535095 14 C 3.026053 5.383571 7.029997 10.099492 2.553918 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525232 4.317761 4.702991 12.939803 2.577683 17 C 5.504730 3.703606 4.731824 12.237007 2.548759 18 C 1.377612 5.989430 7.754269 6.865815 4.444630 19 C 6.855704 5.240296 5.255673 14.236518 3.867899 20 C 6.839810 4.733160 5.278843 13.590118 3.844845 21 C 6.058160 2.198942 1.324473 12.296541 3.606686 22 C 2.315172 6.471037 7.940646 7.774610 4.816443 23 C 7.399810 5.388300 5.502411 14.509315 4.332995 24 C 2.454827 6.710409 8.605276 5.395752 5.557505 25 C 6.398179 1.323693 1.353545 11.752761 4.127464 26 C 3.746105 7.844094 9.620878 4.833157 6.830043 27 C 2.830775 6.578357 8.656279 4.833733 5.641980 28 C 4.880665 8.714303 10.557624 3.511189 7.934392 29 C 4.216429 7.589549 9.682857 3.511438 6.933414 30 C 5.073958 8.604877 10.590823 2.591975 7.984601 31 C 6.468517 9.740828 11.732088 1.163403 9.303503 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968748 2.734494 4.159890 9.481153 2.160950 34 H 4.073046 3.303543 3.919835 11.137691 2.194402 35 H 2.799422 5.293305 7.178513 9.319605 2.833969 36 H 4.064468 5.510482 6.986906 11.066650 2.768336 37 H 3.257077 6.387255 7.988586 10.134636 3.502392 38 H 3.793046 1.917695 4.052203 9.744854 1.934180 39 H 5.279635 3.545858 4.959917 11.538315 2.710563 40 H 7.586502 6.078246 5.814402 15.074214 4.730544 41 H 7.581766 5.306426 5.862086 14.000445 4.714285 42 H 6.411714 3.228129 2.153186 12.902589 4.016870 43 H 3.359291 7.332816 8.684252 7.746475 5.836370 44 H 7.099481 2.103222 2.150451 11.912681 4.961054 45 H 4.111196 8.214934 9.827209 5.633539 7.107909 46 H 2.449448 5.890376 8.050171 5.652385 4.881804 47 H 5.847229 9.636929 11.397918 3.494361 8.904528 48 H 4.844672 7.767411 9.924372 3.495017 7.272379 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583416 7.054606 5.333731 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688989 8.337940 6.626012 4.732209 27 C 5.223899 5.877225 7.086955 5.359078 4.123815 28 C 7.366373 7.826527 9.445901 7.698093 5.979929 29 C 6.586788 7.142447 8.357159 6.633809 5.509513 30 C 7.548998 8.030369 9.460040 7.706637 6.310262 31 C 8.923411 9.354784 10.760570 9.011834 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608219 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626193 43 H 4.947976 5.465538 7.199424 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835290 8.594913 6.947821 4.863973 46 H 4.570997 5.313950 6.256729 4.578253 3.716738 47 H 8.305869 8.710977 10.422552 8.681296 6.876334 48 H 7.049164 7.596788 8.616406 6.950419 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309081 6.827804 4.543886 4.997721 22 C 6.662683 7.301185 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809834 1.470284 9.276093 9.178014 25 C 4.912314 4.342183 7.250778 5.585273 5.076635 26 C 9.127105 9.158254 2.511239 10.494063 10.524939 27 C 8.141667 7.607462 2.482774 9.440385 8.975655 28 C 10.326689 10.156567 3.780616 11.685562 11.535627 29 C 9.463146 8.776835 3.762802 10.745065 10.134852 30 C 10.483387 9.991468 4.273868 11.805618 11.364488 31 C 11.830083 11.210609 5.702421 13.137787 12.573781 32 H 2.737821 3.858826 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632069 5.471891 5.749143 34 H 2.893271 4.122076 4.798586 4.169404 5.116594 35 H 4.550980 3.846255 4.098335 5.569156 4.994354 36 H 3.348034 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803167 7.102705 4.405632 5.371480 43 H 7.581470 8.341005 2.220580 8.923394 9.593664 44 H 5.798614 4.892379 7.953325 6.368242 5.533438 45 H 9.240192 9.540822 2.745885 10.611492 10.883329 46 H 7.392155 6.661588 2.670900 8.643602 8.015181 47 H 11.250883 11.180213 4.655768 12.619481 12.558917 48 H 9.811405 8.868683 4.630110 11.037437 10.191879 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823642 2.538608 9.812089 0.000000 25 C 2.091004 7.662907 5.632882 7.947051 0.000000 26 C 8.830075 3.025595 11.106150 1.403782 9.024593 27 C 8.033618 3.778126 9.784121 1.403217 7.808640 28 C 9.876280 4.409580 12.213754 2.425958 9.857688 29 C 9.168233 4.960033 11.019571 2.426841 8.752856 30 C 10.034884 5.219180 12.180256 2.803777 9.738305 31 C 11.263807 6.624105 13.452015 4.232348 10.818196 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824866 6.132031 4.664028 3.871289 34 H 2.646796 4.614959 5.108078 6.065520 4.137734 35 H 6.410640 4.871332 5.727620 4.901474 6.527762 36 H 6.153623 5.781525 4.316182 6.398547 6.582317 37 H 7.009713 4.634094 5.932930 5.355592 7.593208 38 H 3.677139 5.671141 5.124485 5.635223 3.138936 39 H 4.687764 7.285965 3.372922 7.434891 4.276759 40 H 5.058223 8.515229 2.162735 9.990029 6.336396 41 H 5.779345 9.439990 2.145526 9.850678 5.539497 42 H 1.081145 6.945168 5.175804 8.213276 3.150622 43 H 7.614982 1.080595 9.826207 2.948836 8.471448 44 H 3.136752 8.480555 6.223361 8.508603 1.081491 45 H 8.948255 2.727843 11.342765 2.165836 9.368807 46 H 7.467872 4.044526 8.888566 2.147345 7.142498 47 H 10.706118 5.068219 13.198762 3.408811 10.746298 48 H 9.523211 5.902198 11.179725 3.409988 8.888103 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708893 5.020641 6.821947 6.255289 7.063197 34 H 7.066271 6.558310 8.293724 7.864160 8.652218 35 H 6.255155 4.669611 7.192836 5.859445 7.028245 36 H 7.706677 6.350805 8.763926 7.593278 8.719438 37 H 6.541384 5.516093 7.632997 6.770967 7.737929 38 H 6.935026 5.329336 7.797755 6.404651 7.571098 39 H 8.812797 7.054100 9.703372 8.131143 9.404829 40 H 11.149470 10.262014 12.389703 11.594139 12.599197 41 H 11.223873 9.516806 12.161592 10.598440 11.881931 42 H 9.152437 8.580911 10.278430 9.771234 10.565888 43 H 2.917166 4.325205 4.254201 5.325419 5.300664 44 H 9.583564 8.222433 10.304543 9.046181 10.061715 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383003 3.251866 0.000000 34 H 10.015413 2.606351 1.778875 0.000000 35 H 8.269184 3.059450 4.266359 4.749417 0.000000 36 H 9.998145 2.496823 4.716715 4.527012 1.776029 37 H 9.045552 2.473856 4.854833 4.877627 1.774130 38 H 8.740996 4.034335 2.601022 3.460932 3.492715 39 H 10.555327 4.319347 4.530198 4.581150 3.546232 40 H 13.958047 4.494156 6.149628 4.650795 6.438171 41 H 13.028377 5.806308 6.602087 6.116052 5.556429 42 H 11.840629 4.914937 3.580306 2.546705 6.846371 43 H 6.634977 5.143112 4.667213 5.397807 5.926900 44 H 11.045063 6.969109 4.766342 5.189957 7.122297 45 H 4.580832 6.844877 5.867810 7.051996 6.736334 46 H 4.596554 5.573830 4.583506 6.086257 3.783234 47 H 2.676188 8.956407 7.685629 9.113502 8.221662 48 H 2.676179 8.048934 6.776335 8.410615 6.060047 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171466 4.712195 2.412099 0.000000 40 H 4.931212 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508446 5.357774 4.701716 43 H 6.815417 5.592399 6.667599 8.347271 9.354875 44 H 7.266356 8.338940 3.662966 4.661073 7.154618 45 H 8.031800 6.782205 7.433307 9.307386 11.178177 46 H 5.500999 4.869515 4.466294 6.052968 9.516977 47 H 9.758070 8.562487 8.810636 10.753753 13.285685 48 H 7.826444 7.161922 6.521107 8.117832 11.943950 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610392 0.000000 44 H 5.807097 4.167826 9.291365 0.000000 45 H 11.654802 9.148463 2.249659 10.009510 0.000000 46 H 8.508398 8.075666 4.798841 7.533085 4.298456 47 H 13.207269 11.061209 4.700572 11.198692 2.451503 48 H 10.550671 10.212837 6.348173 9.066664 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006987433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000457 -0.000003144 -0.000002146 2 9 0.000000301 -0.000002317 -0.000000763 3 9 -0.000000189 0.000001415 -0.000000221 4 8 -0.000000192 0.000001493 0.000000609 5 7 -0.000000094 -0.000000901 0.000002963 6 7 0.000000027 -0.000000238 -0.000001379 7 7 -0.000000207 0.000000423 0.000003716 8 7 -0.000000141 -0.000001136 0.000005421 9 7 -0.000000328 0.000002427 -0.000000005 10 6 -0.000000047 0.000000045 0.000000075 11 6 0.000000115 -0.000000367 -0.000001665 12 6 0.000000145 -0.000001411 0.000001326 13 6 -0.000000100 0.000000421 -0.000000035 14 6 -0.000000025 0.000001089 -0.000002857 15 6 0.000000191 -0.000001072 -0.000001628 16 6 0.000000170 -0.000000756 -0.000000445 17 6 -0.000000207 0.000001981 0.000000406 18 6 0.000000224 -0.000001196 -0.000001463 19 6 0.000000077 -0.000000487 -0.000000459 20 6 -0.000000268 0.000002356 0.000000246 21 6 0.000000089 -0.000001950 0.000003898 22 6 0.000000386 -0.000002828 -0.000001809 23 6 -0.000000137 0.000001096 -0.000000152 24 6 0.000000122 -0.000000439 -0.000001196 25 6 -0.000000055 0.000000166 0.000004969 26 6 0.000000209 -0.000001363 -0.000001267 27 6 -0.000000092 0.000001242 -0.000000767 28 6 0.000000112 -0.000000627 -0.000000980 29 6 -0.000000227 0.000001971 -0.000000422 30 6 -0.000000165 0.000001048 -0.000000602 31 6 -0.000000147 0.000001827 -0.000000286 32 1 0.000000256 -0.000001347 -0.000002138 33 1 0.000000125 -0.000001491 0.000001434 34 1 0.000000270 -0.000002500 0.000000875 35 1 -0.000000161 0.000002066 -0.000002437 36 1 -0.000000068 0.000001574 -0.000002909 37 1 0.000000067 0.000000724 -0.000004105 38 1 -0.000000254 0.000001534 0.000001814 39 1 -0.000000393 0.000002938 0.000000649 40 1 0.000000198 -0.000001453 -0.000000820 41 1 -0.000000459 0.000003568 0.000000527 42 1 0.000000252 -0.000002999 0.000003390 43 1 0.000000550 -0.000003807 -0.000002005 44 1 -0.000000392 0.000001213 0.000006076 45 1 0.000000381 -0.000002649 -0.000001600 46 1 -0.000000207 0.000001928 -0.000000641 47 1 0.000000214 -0.000001332 -0.000001080 48 1 -0.000000383 0.000003267 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000020 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= -3.05D-11 DEPred=-3.99D-12 R= 7.63D+00 Trust test= 7.63D+00 RLast= 7.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.04241660D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90399 0.09601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.731305D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714510 2.562692 2 9 0 -3.569186 -1.142773 1.731903 3 9 0 -7.010344 -1.112176 -1.438205 4 8 0 -0.873561 0.290282 -1.258480 5 7 0 -2.130719 2.040707 0.730761 6 7 0 1.550278 -1.017722 0.229853 7 7 0 -1.823385 2.743145 -0.382128 8 7 0 -3.484792 3.761551 0.751178 9 7 0 8.660972 0.929649 -1.670677 10 6 0 -1.561304 -0.209811 -0.138802 11 6 0 -0.886713 -1.562262 0.256165 12 6 0 -1.438147 0.801589 1.025634 13 6 0 -3.038211 -0.457600 -0.476238 14 6 0 -0.805308 -2.513688 -0.940750 15 6 0 0.478424 -1.383334 0.866199 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519365 -0.242472 -1.770090 18 6 0 2.652169 -0.968555 1.055221 19 6 0 -5.304170 -1.134886 0.170771 20 6 0 -4.851004 -0.456596 -2.113593 21 6 0 -3.122151 2.659636 1.390321 22 6 0 2.404216 -1.316036 2.361007 23 6 0 -5.722418 -0.899779 -1.130731 24 6 0 3.948879 -0.565543 0.491432 25 6 0 -2.665710 3.762726 -0.326406 26 6 0 5.113800 -0.522430 1.273546 27 6 0 4.033879 -0.212358 -0.863948 28 6 0 6.325756 -0.139169 0.723658 29 6 0 5.240889 0.172531 -1.425732 30 6 0 6.396825 0.211565 -0.633214 31 6 0 7.644700 0.607325 -1.205051 32 1 0 -1.527028 -2.012008 1.020942 33 1 0 -0.380156 1.026613 1.182505 34 1 0 -1.859325 0.401270 1.947621 35 1 0 -0.152184 -2.100500 -1.710762 36 1 0 -1.796838 -2.677952 -1.370261 37 1 0 -0.403916 -3.479703 -0.623580 38 1 0 -1.072266 1.245543 -1.315168 39 1 0 -2.815626 0.095736 -2.522175 40 1 0 -5.989073 -1.482695 0.934826 41 1 0 -5.210880 -0.286101 -3.121965 42 1 0 -3.535540 2.282925 2.315563 43 1 0 3.087327 -1.361050 3.197080 44 1 0 -2.680018 4.529060 -1.089394 45 1 0 5.080878 -0.791400 2.324029 46 1 0 3.135448 -0.244090 -1.469713 47 1 0 7.219361 -0.110041 1.337871 48 1 0 5.294609 0.443697 -2.474788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075907 3.634009 6.201276 2.932834 0.000000 6 N 2.562360 5.336731 8.722132 3.130655 4.811927 7 N 5.930657 4.755765 6.548538 2.772489 1.351442 8 N 7.156467 5.002133 6.401260 4.786121 2.189801 9 N 9.352683 12.862707 15.805481 9.564832 11.111343 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672583 2.969964 6.386108 2.407773 1.449835 13 C 5.017654 2.372189 4.139045 2.420111 2.919234 14 C 3.916178 4.081851 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023758 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259409 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260471 9.980078 4.400983 5.660119 19 C 6.536698 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661204 21 C 5.959262 3.843804 6.111070 4.205490 1.342025 22 C 1.711993 6.008937 10.154286 5.140503 5.872910 23 C 7.497787 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641548 11.141224 5.201014 6.619012 25 C 7.072789 5.396001 6.623943 4.017266 2.090255 26 C 4.702402 8.717176 12.437696 6.551347 7.703723 27 C 4.977179 8.087689 11.095689 4.948866 6.754382 28 C 6.077502 9.996682 13.545182 7.479536 8.732920 29 C 6.294682 9.450825 12.318414 6.117870 7.904501 30 C 6.767070 10.331959 13.496388 7.297648 8.827525 31 C 8.191640 11.723471 14.757417 8.524326 10.067809 32 H 2.767165 2.330546 6.076500 3.305045 4.107694 33 H 3.270982 3.895893 7.443247 2.596929 2.072904 34 H 3.416323 2.313920 6.347231 3.356059 2.059650 35 H 4.384980 4.944197 6.934366 2.537870 5.198580 36 H 4.784388 3.888625 5.443980 3.110522 5.176052 37 H 3.821417 4.585682 7.064962 3.851812 5.940625 38 H 5.208248 4.606876 6.390207 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851441 40 H 6.938231 2.570356 2.609897 5.841447 5.229044 41 H 8.360961 5.195101 2.599138 4.755747 5.453890 42 H 5.866797 3.475227 6.139361 4.881654 2.131617 43 H 2.446111 6.819352 11.113540 6.186077 6.699455 44 H 8.005950 6.396877 7.120179 4.610762 3.131548 45 H 4.433123 8.677424 12.667081 7.032762 7.909897 46 H 4.909747 7.483989 10.182911 4.049979 6.147756 47 H 6.775521 10.845023 14.532562 8.508624 9.613443 48 H 7.118558 9.938812 12.446169 6.288820 8.243875 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961692 2.254287 0.000000 9 N 7.613556 10.717782 12.704512 0.000000 10 C 3.235825 2.974532 4.501509 10.399035 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588014 2.428959 3.609079 10.453645 1.547259 13 C 4.676166 3.424825 4.416698 11.841538 1.535095 14 C 3.026055 5.383570 7.029998 10.099495 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317759 4.702991 12.939801 2.577683 17 C 5.504731 3.703606 4.731827 12.237007 2.548759 18 C 1.377612 5.989430 7.754265 6.865815 4.444630 19 C 6.855703 5.240294 5.255673 14.236516 3.867899 20 C 6.839810 4.733159 5.278845 13.590119 3.844845 21 C 6.058155 2.198942 1.324473 12.296526 3.606687 22 C 2.315172 6.471039 7.940646 7.774610 4.816444 23 C 7.399811 5.388298 5.502413 14.509316 4.332995 24 C 2.454827 6.710405 8.605269 5.395752 5.557504 25 C 6.398176 1.323693 1.353545 11.752749 4.127464 26 C 3.746105 7.844091 9.620870 4.833157 6.830042 27 C 2.830775 6.578350 8.656269 4.833733 5.641978 28 C 4.880665 8.714298 10.557614 3.511189 7.934390 29 C 4.216429 7.589540 9.682845 3.511438 6.933411 30 C 5.073958 8.604869 10.590811 2.591975 7.984598 31 C 6.468517 9.740819 11.732074 1.163403 9.303500 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968742 2.734495 4.159890 9.481142 2.160950 34 H 4.073041 3.303544 3.919834 11.137680 2.194402 35 H 2.799423 5.293305 7.178514 9.319609 2.833970 36 H 4.064469 5.510480 6.986908 11.066653 2.768336 37 H 3.257080 6.387255 7.988586 10.134643 3.502392 38 H 3.793046 1.917695 4.052204 9.744850 1.934180 39 H 5.279636 3.545859 4.959921 11.538316 2.710563 40 H 7.586501 6.078244 5.814401 15.074211 4.730544 41 H 7.581767 5.306426 5.862090 14.000448 4.714285 42 H 6.411708 3.228129 2.153186 12.902572 4.016871 43 H 3.359291 7.332819 8.684251 7.746475 5.836371 44 H 7.099480 2.103222 2.150451 11.912670 4.961054 45 H 4.111196 8.214933 9.827203 5.633539 7.107908 46 H 2.449448 5.890368 8.050161 5.652385 4.881801 47 H 5.847229 9.636924 11.397908 3.494361 8.904526 48 H 4.844672 7.767401 9.924358 3.495017 7.272375 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834908 5.829557 20 C 4.749090 4.804723 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583410 7.054605 5.333733 3.585148 25 C 5.644442 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688983 8.337939 6.626013 4.732209 27 C 5.223899 5.877217 7.086954 5.359081 4.123815 28 C 7.366373 7.826520 9.445900 7.698095 5.979929 29 C 6.586789 7.142439 8.357158 6.633813 5.509513 30 C 7.548999 8.030360 9.460038 7.706640 6.310262 31 C 8.923412 9.354775 10.760568 9.011837 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828874 4.236818 3.133586 35 H 2.167495 4.190906 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131098 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626191 43 H 4.947976 5.465538 7.199424 5.796794 3.498554 44 H 6.490815 4.462021 5.036968 7.289509 6.982587 45 H 6.362580 6.835286 8.594913 6.947823 4.863973 46 H 4.570997 5.313942 6.256728 4.578257 3.716738 47 H 8.305869 8.710970 10.422551 8.681298 6.876334 48 H 7.049164 7.596779 8.616404 6.950423 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782008 4.309084 6.827799 4.543886 4.997724 22 C 6.662681 7.301186 1.373790 8.015558 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809835 1.470284 9.276092 9.178015 25 C 4.912313 4.342184 7.250776 5.585272 5.076635 26 C 9.127103 9.158255 2.511239 10.494061 10.524940 27 C 8.141665 7.607463 2.482774 9.440384 8.975657 28 C 10.326686 10.156567 3.780616 11.685560 11.535628 29 C 9.463144 8.776836 3.762802 10.745064 10.134853 30 C 10.483385 9.991469 4.273868 11.805617 11.364489 31 C 11.830080 11.210610 5.702421 13.137786 12.573782 32 H 2.737820 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798581 4.169404 5.116594 35 H 4.550983 3.846258 4.098336 5.569159 4.994357 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579956 38 H 4.022974 2.899903 4.938866 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102699 4.405635 5.371484 43 H 7.581468 8.341006 2.220580 8.923392 9.593664 44 H 5.798613 4.892379 7.953324 6.368240 5.533438 45 H 9.240189 9.540823 2.745885 10.611490 10.883329 46 H 7.392154 6.661589 2.670900 8.643602 8.015183 47 H 11.250880 11.180214 4.655768 12.619478 12.558917 48 H 9.811404 8.868684 4.630110 11.037437 10.191882 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823633 2.538608 9.812089 0.000000 25 C 2.091004 7.662909 5.632882 7.947047 0.000000 26 C 8.830067 3.025595 11.106149 1.403782 9.024588 27 C 8.033608 3.778126 9.784122 1.403217 7.808632 28 C 9.876270 4.409580 12.213754 2.425957 9.857681 29 C 9.168221 4.960033 11.019572 2.426841 8.752846 30 C 10.034871 5.219180 12.180256 2.803777 9.738296 31 C 11.263793 6.624105 13.452016 4.232348 10.818185 32 H 4.950265 4.211275 4.844383 5.688427 6.038170 33 H 3.198200 3.824867 6.132031 4.664020 3.871289 34 H 2.646796 4.614956 5.108078 6.065513 4.137734 35 H 6.410641 4.871332 5.727624 4.901476 6.527762 36 H 6.153625 5.781525 4.316185 6.398549 6.582317 37 H 7.009714 4.634094 5.932931 5.355596 7.593208 38 H 3.677140 5.671145 5.124484 5.635222 3.138937 39 H 4.687767 7.285967 3.372922 7.434893 4.276761 40 H 5.058223 8.515226 2.162735 9.990027 6.336394 41 H 5.779349 9.439991 2.145526 9.850680 5.539498 42 H 1.081145 6.945163 5.175807 8.213267 3.150622 43 H 7.614980 1.080595 9.826206 2.948836 8.471451 44 H 3.136753 8.480558 6.223359 8.508599 1.081491 45 H 8.948248 2.727843 11.342764 2.165836 9.368804 46 H 7.467863 4.044526 8.888567 2.147345 7.142490 47 H 10.706107 5.068219 13.198762 3.408811 10.746291 48 H 9.523198 5.902198 11.179727 3.409988 8.888092 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708886 5.020630 6.821939 6.255278 7.063187 34 H 7.066263 6.558301 8.293715 7.864151 8.652208 35 H 6.255157 4.669614 7.192838 5.859449 7.028248 36 H 7.706679 6.350808 8.763928 7.593281 8.719441 37 H 6.541387 5.516099 7.633001 6.770973 7.737935 38 H 6.935026 5.329334 7.797754 6.404647 7.571096 39 H 8.812799 7.054102 9.703374 8.131144 9.404830 40 H 11.149468 10.262013 12.389700 11.594138 12.599195 41 H 11.223875 9.516808 12.161594 10.598443 11.881934 42 H 9.152426 8.580900 10.278417 9.771221 10.565874 43 H 2.917167 4.325206 4.254201 5.325419 5.300665 44 H 9.583561 8.222426 10.304538 9.046172 10.061707 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382992 3.251867 0.000000 34 H 10.015403 2.606352 1.778875 0.000000 35 H 8.269187 3.059450 4.266357 4.749416 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045559 2.473855 4.854832 4.877627 1.774130 38 H 8.740992 4.034335 2.601022 3.460932 3.492714 39 H 10.555328 4.319345 4.530198 4.581150 3.546233 40 H 13.958045 4.494155 6.149627 4.650795 6.438175 41 H 13.028380 5.806306 6.602088 6.116052 5.556432 42 H 11.840614 4.914938 3.580306 2.546704 6.846372 43 H 6.634977 5.143112 4.667215 5.397804 5.926900 44 H 11.045053 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844877 5.867806 7.051990 6.736335 46 H 4.596554 5.573830 4.583495 6.086249 3.783237 47 H 2.676188 8.956408 7.685622 9.113494 8.221664 48 H 2.676179 8.048934 6.776322 8.410605 6.060051 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412099 0.000000 40 H 4.931217 6.132752 6.056463 4.951067 0.000000 41 H 4.521625 6.288714 4.768497 2.498557 4.300578 42 H 6.420177 7.187038 4.508447 5.357777 4.701718 43 H 6.815416 5.592398 6.667603 8.347273 9.354872 44 H 7.266355 8.338940 3.662967 4.661074 7.154615 45 H 8.031801 6.782207 7.433308 9.307388 11.178174 46 H 5.501002 4.869521 4.466291 6.052969 9.516976 47 H 9.758072 8.562491 8.810636 10.753755 13.285682 48 H 7.826448 7.161929 6.521102 8.117834 11.943949 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485518 7.610388 0.000000 44 H 5.807098 4.167826 9.291369 0.000000 45 H 11.654803 9.148454 2.249659 10.009509 0.000000 46 H 8.508401 8.075655 4.798842 7.533078 4.298456 47 H 13.207271 11.061196 4.700573 11.198687 2.451503 48 H 10.550674 10.212823 6.348173 9.066652 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008328582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3240 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000003106 -0.000002136 2 9 0.000000277 -0.000002323 -0.000000800 3 9 -0.000000214 0.000001403 -0.000000236 4 8 -0.000000206 0.000001523 0.000000627 5 7 -0.000000068 -0.000000920 0.000002934 6 7 -0.000000012 -0.000000245 -0.000001373 7 7 -0.000000262 0.000000469 0.000003779 8 7 -0.000000221 -0.000001116 0.000005390 9 7 -0.000000376 0.000002391 0.000000010 10 6 -0.000000080 0.000000060 0.000000066 11 6 0.000000149 -0.000000395 -0.000001632 12 6 0.000000156 -0.000001415 0.000001342 13 6 -0.000000123 0.000000409 -0.000000031 14 6 -0.000000032 0.000001109 -0.000002848 15 6 0.000000188 -0.000001084 -0.000001655 16 6 0.000000230 -0.000000744 -0.000000441 17 6 -0.000000185 0.000001987 0.000000441 18 6 0.000000280 -0.000001190 -0.000001475 19 6 0.000000088 -0.000000505 -0.000000430 20 6 -0.000000236 0.000002374 0.000000226 21 6 0.000000119 -0.000001987 0.000003895 22 6 0.000000377 -0.000002824 -0.000001819 23 6 -0.000000142 0.000001093 -0.000000154 24 6 0.000000101 -0.000000426 -0.000001222 25 6 0.000000052 0.000000148 0.000004926 26 6 0.000000145 -0.000001368 -0.000001250 27 6 -0.000000114 0.000001223 -0.000000702 28 6 0.000000117 -0.000000662 -0.000000830 29 6 -0.000000377 0.000001954 -0.000000512 30 6 -0.000000279 0.000001006 -0.000000560 31 6 0.000000169 0.000001936 -0.000000419 32 1 0.000000257 -0.000001342 -0.000002150 33 1 0.000000116 -0.000001486 0.000001436 34 1 0.000000271 -0.000002494 0.000000879 35 1 -0.000000160 0.000002063 -0.000002446 36 1 -0.000000069 0.000001573 -0.000002911 37 1 0.000000070 0.000000723 -0.000004107 38 1 -0.000000238 0.000001517 0.000001798 39 1 -0.000000405 0.000002947 0.000000652 40 1 0.000000190 -0.000001462 -0.000000821 41 1 -0.000000464 0.000003569 0.000000530 42 1 0.000000234 -0.000003019 0.000003406 43 1 0.000000548 -0.000003808 -0.000002005 44 1 -0.000000400 0.000001216 0.000006093 45 1 0.000000386 -0.000002638 -0.000001615 46 1 -0.000000198 0.000001928 -0.000000641 47 1 0.000000246 -0.000001327 -0.000001082 48 1 -0.000000361 0.000003265 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000039 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.80060412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930395D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91029 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 -0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A59 2.25474 0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 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-0.98135 D11 1.10579 -0.00000 0.00000 -0.00001 -0.00001 1.10578 D12 -3.11957 -0.00000 0.00000 -0.00001 -0.00001 -3.11958 D13 2.12754 -0.00000 0.00000 -0.00001 -0.00001 2.12753 D14 -2.06851 -0.00000 0.00000 -0.00001 -0.00001 -2.06852 D15 -0.01069 -0.00000 0.00000 -0.00001 -0.00001 -0.01069 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 0.00000 0.00000 0.00000 0.00000 -3.11536 D19 0.03307 -0.00000 0.00000 0.00000 0.00000 0.03307 D20 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 -0.00000 -0.00000 -3.12054 D22 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D24 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 0.00000 -0.00001 -0.00001 -0.92420 D31 1.24686 -0.00000 0.00000 -0.00001 -0.00001 1.24685 D32 -2.98856 -0.00000 0.00000 -0.00001 -0.00001 -2.98857 D33 -2.99430 -0.00000 0.00000 -0.00001 -0.00001 -2.99431 D34 -0.82325 -0.00000 0.00000 -0.00001 -0.00001 -0.82326 D35 1.22451 -0.00000 0.00000 -0.00001 -0.00001 1.22450 D36 1.17201 -0.00000 0.00000 -0.00001 -0.00001 1.17200 D37 -2.94013 -0.00000 0.00000 -0.00001 -0.00001 -2.94014 D38 -0.89236 -0.00000 0.00000 -0.00001 -0.00001 -0.89237 D39 1.15754 0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 -0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 0.00000 0.00000 -3.07496 D43 1.12360 0.00000 0.00000 0.00000 0.00000 1.12360 D44 -0.97643 0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13008 -0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 -0.00000 0.00000 -0.00000 -0.00000 -3.09928 D49 0.04731 -0.00000 0.00000 -0.00000 -0.00000 0.04731 D50 1.12370 -0.00000 0.00000 -0.00000 -0.00000 1.12369 D51 -2.01290 -0.00000 0.00000 -0.00000 -0.00000 -2.01290 D52 -0.98915 -0.00000 0.00000 -0.00000 -0.00000 -0.98915 D53 2.15745 -0.00000 0.00000 -0.00000 -0.00000 2.15744 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07246 -0.00000 0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 -0.00000 0.00000 -0.00000 -0.00000 3.10748 D59 1.01961 -0.00000 0.00000 -0.00000 -0.00000 1.01961 D60 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 -0.00000 -0.00000 1.06213 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92769 -0.00000 0.00000 -0.00002 -0.00002 1.92767 D64 -1.24523 -0.00000 0.00000 -0.00002 -0.00002 -1.24525 D65 -2.17225 -0.00000 0.00000 -0.00002 -0.00002 -2.17227 D66 0.93802 -0.00000 0.00000 -0.00002 -0.00002 0.93800 D67 -0.11003 -0.00000 0.00000 -0.00002 -0.00002 -0.11005 D68 3.00023 -0.00000 0.00000 -0.00002 -0.00002 3.00021 D69 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D87 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D88 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11821 0.00000 0.00000 -0.00004 -0.00004 -3.11825 D90 0.02373 -0.00000 0.00000 -0.00004 -0.00004 0.02369 D91 0.02247 -0.00000 0.00000 -0.00004 -0.00004 0.02242 D92 -3.11878 -0.00000 0.00000 -0.00004 -0.00004 -3.11882 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D102 0.00232 -0.00000 0.00000 -0.00001 -0.00001 0.00231 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13962 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14113 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D112 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.828137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714470 2.562697 2 9 0 -3.569194 -1.142800 1.731888 3 9 0 -7.010330 -1.112192 -1.438245 4 8 0 -0.873559 0.290313 -1.258458 5 7 0 -2.130747 2.040707 0.730791 6 7 0 1.550284 -1.017712 0.229850 7 7 0 -1.823405 2.743162 -0.382085 8 7 0 -3.484838 3.761535 0.751212 9 7 0 8.660996 0.929569 -1.670708 10 6 0 -1.561307 -0.209797 -0.138791 11 6 0 -0.886708 -1.562247 0.256166 12 6 0 -1.438167 0.801591 1.025657 13 6 0 -3.038209 -0.457594 -0.476241 14 6 0 -0.805297 -2.513665 -0.940755 15 6 0 0.478429 -1.383315 0.866200 16 6 0 -3.968980 -0.907508 0.461837 17 6 0 -3.519356 -0.242453 -1.770093 18 6 0 2.652174 -0.968537 1.055219 19 6 0 -5.304166 -1.134908 0.170744 20 6 0 -4.850991 -0.456584 -2.113607 21 6 0 -3.122194 2.659617 1.390346 22 6 0 2.404220 -1.316001 2.361009 23 6 0 -5.722408 -0.899788 -1.130758 24 6 0 3.948887 -0.565539 0.491425 25 6 0 -2.665742 3.762733 -0.326362 26 6 0 5.113798 -0.522376 1.273551 27 6 0 4.033901 -0.212424 -0.863971 28 6 0 6.325758 -0.139136 0.723658 29 6 0 5.240914 0.172444 -1.425762 30 6 0 6.396841 0.211527 -0.633232 31 6 0 7.644721 0.607265 -1.205076 32 1 0 -1.527020 -2.012002 1.020941 33 1 0 -0.380179 1.026624 1.182538 34 1 0 -1.859348 0.401260 1.947637 35 1 0 -0.152178 -2.100467 -1.710766 36 1 0 -1.796827 -2.677933 -1.370264 37 1 0 -0.403898 -3.479679 -0.623591 38 1 0 -1.072270 1.245573 -1.315137 39 1 0 -2.815615 0.095771 -2.522168 40 1 0 -5.989072 -1.482733 0.934790 41 1 0 -5.210861 -0.286079 -3.121980 42 1 0 -3.535591 2.282889 2.315578 43 1 0 3.087330 -1.361010 3.197083 44 1 0 -2.680049 4.529077 -1.089340 45 1 0 5.080865 -0.791288 2.324048 46 1 0 3.135477 -0.244194 -1.469746 47 1 0 7.219355 -0.109969 1.337880 48 1 0 5.294644 0.443556 -2.474832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753078 4.678899 0.000000 4 O 4.610989 4.273456 6.297563 0.000000 5 N 5.075886 3.634012 6.201276 2.932834 0.000000 6 N 2.562361 5.336742 8.722131 3.130656 4.811949 7 N 5.930632 4.755771 6.548543 2.772491 1.351441 8 N 7.156446 5.002134 6.401252 4.786120 2.189801 9 N 9.352684 12.862733 15.805482 9.564849 11.111414 10 C 3.861499 2.898541 5.674042 1.405974 2.478953 11 C 2.833196 3.090214 6.369641 2.392956 3.841117 12 C 3.672564 2.969966 6.386109 2.407773 1.449835 13 C 5.017651 2.372189 4.139045 2.420111 2.919233 14 C 3.916188 4.081839 6.380756 2.822744 5.029233 15 C 1.749954 4.146144 7.839992 3.023751 4.306978 16 C 5.229512 1.352117 3.591937 3.738425 3.484740 17 C 6.259406 3.616210 3.612959 2.746971 3.659983 18 C 2.538000 6.260485 9.980079 4.400977 5.660136 19 C 6.536704 2.333959 2.345283 4.868691 4.524244 20 C 7.405273 4.111171 2.355564 4.136315 4.661201 21 C 5.959244 3.843804 6.111061 4.205487 1.342024 22 C 1.711993 6.008949 10.154290 5.140488 5.872906 23 C 7.497791 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641565 11.141224 5.201015 6.619045 25 C 7.072765 5.396005 6.623943 4.017266 2.090255 26 C 4.702402 8.717187 12.437693 6.551335 7.703728 27 C 4.977179 8.087715 11.095693 4.948891 6.754461 28 C 6.077502 9.996697 13.545180 7.479531 8.732940 29 C 6.294683 9.450852 12.318418 6.117897 7.904587 30 C 6.767070 10.331981 13.496388 7.297659 8.827582 31 C 8.191641 11.723496 14.757419 8.524341 10.067875 32 H 2.767168 2.330544 6.076507 3.305045 4.107691 33 H 3.270955 3.895895 7.443248 2.596929 2.072903 34 H 3.416310 2.313923 6.347231 3.356059 2.059650 35 H 4.384989 4.944187 6.934349 2.537873 5.198582 36 H 4.784396 3.888607 5.443967 3.110532 5.176051 37 H 3.821434 4.585672 7.064956 3.851814 5.940625 38 H 5.208226 4.606877 6.390209 0.977354 2.436890 39 H 6.469713 4.494322 4.497744 2.325164 3.851436 40 H 6.938240 2.570356 2.609897 5.841447 5.229046 41 H 8.360961 5.195100 2.599138 4.755746 5.453886 42 H 5.866783 3.475222 6.139346 4.881650 2.131617 43 H 2.446110 6.819364 11.113546 6.186062 6.699448 44 H 8.005925 6.396881 7.120182 4.610763 3.131548 45 H 4.433122 8.677427 12.667077 7.032736 7.909868 46 H 4.909749 7.484021 10.182918 4.050026 6.147866 47 H 6.775521 10.845035 14.532559 8.508611 9.613447 48 H 7.118559 9.938845 12.446174 6.288862 8.243988 6 7 8 9 10 6 N 0.000000 7 N 5.089245 0.000000 8 N 6.961715 2.254287 0.000000 9 N 7.613557 10.717851 12.704606 0.000000 10 C 3.235833 2.974535 4.501507 10.399057 0.000000 11 C 2.497226 4.452113 5.944578 10.053887 1.562112 12 C 3.588037 2.428959 3.609079 10.453700 1.547259 13 C 4.676170 3.424829 4.416692 11.841553 1.535095 14 C 3.026046 5.383575 7.029995 10.099475 2.553919 15 C 1.299030 4.887174 6.495398 8.873541 2.558842 16 C 5.525237 4.317764 4.702988 12.939818 2.577682 17 C 5.504729 3.703607 4.731817 12.237013 2.548758 18 C 1.377612 5.989438 7.754285 6.865816 4.444633 19 C 6.855707 5.240300 5.255669 14.236529 3.867899 20 C 6.839808 4.733161 5.278834 13.590120 3.844844 21 C 6.058180 2.198942 1.324473 12.296612 3.606683 22 C 2.315172 6.471026 7.940644 7.774611 4.816439 23 C 7.399811 5.388303 5.502405 14.509321 4.332995 24 C 2.454827 6.710431 8.605308 5.395752 5.557513 25 C 6.398195 1.323693 1.353546 11.752833 4.127464 26 C 3.746106 7.844085 9.620878 4.833158 6.830040 27 C 2.830775 6.578429 8.656362 4.833734 5.642007 28 C 4.880666 8.714309 10.557642 3.511189 7.934394 29 C 4.216429 7.589628 9.682951 3.511438 6.933441 30 C 5.073959 8.604923 10.590884 2.591976 7.984616 31 C 6.468518 9.740882 11.732160 1.163403 9.303521 32 H 3.329299 4.966680 6.102421 10.940451 2.143384 33 H 2.968772 2.734493 4.159891 9.481206 2.160951 34 H 4.073065 3.303544 3.919834 11.137736 2.194402 35 H 2.799415 5.293310 7.178512 9.319590 2.833969 36 H 4.064462 5.510487 6.986902 11.066634 2.768337 37 H 3.257064 6.387258 7.988583 10.134605 3.502392 38 H 3.793051 1.917697 4.052203 9.744883 1.934180 39 H 5.279633 3.545858 4.959910 11.538318 2.710563 40 H 7.586506 6.078250 5.814399 15.074227 4.730544 41 H 7.581762 5.306427 5.862077 14.000442 4.714285 42 H 6.411735 3.228129 2.153186 12.902661 4.016866 43 H 3.359291 7.332803 8.684247 7.746476 5.836366 44 H 7.099497 2.103222 2.150451 11.912756 4.961055 45 H 4.111197 8.214892 9.827171 5.633539 7.107894 46 H 2.449449 5.890485 8.050286 5.652385 4.881844 47 H 5.847230 9.636916 11.397916 3.494362 8.904524 48 H 4.844672 7.767523 9.924498 3.495017 7.272415 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531157 3.906177 3.070683 0.000000 15 C 1.505907 2.910770 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395975 3.815219 4.491030 17 C 3.574691 3.638350 1.397083 3.634875 4.922793 18 C 3.676229 4.457030 5.914972 4.280822 2.221022 19 C 4.438903 4.407591 2.451919 4.834896 5.829560 20 C 4.749090 4.804722 2.442775 4.687729 6.175824 21 C 4.909979 2.534010 3.634309 6.129019 5.439164 22 C 3.914231 4.585989 6.197329 4.757840 2.438782 23 C 5.074091 5.089159 2.798008 5.178675 6.532382 24 C 4.942848 5.583439 7.054611 5.333723 3.585148 25 C 5.644442 3.478974 4.239382 6.575097 6.147343 26 C 6.174340 6.688990 8.337937 6.626015 4.732209 27 C 5.223899 5.877282 7.086973 5.359052 4.123816 28 C 7.366374 7.826538 9.445902 7.698091 5.979930 29 C 6.586788 7.142506 8.357177 6.633783 5.509513 30 C 7.548999 8.030406 9.460049 7.706623 6.310263 31 C 8.923412 9.354826 10.760582 9.011819 7.720643 32 H 1.094147 2.815000 2.634659 2.149604 2.107372 33 H 2.795888 1.092973 3.466926 4.150029 2.577805 34 H 2.768115 1.089819 2.828874 4.236817 3.133594 35 H 2.167496 4.190909 3.542917 1.090969 2.748222 36 H 2.172176 4.239831 2.696333 1.092974 3.443051 37 H 2.164168 4.703085 4.011771 1.093114 2.718956 38 H 3.222931 2.410460 2.733029 3.787256 3.751527 39 H 3.766809 3.870738 2.131099 3.653957 4.951713 40 H 5.147910 5.092851 3.427756 5.608209 6.468629 41 H 5.633718 5.711317 3.427793 5.397117 7.034026 42 H 5.103218 2.873557 3.943588 6.408208 5.626198 43 H 4.947976 5.465533 7.199424 5.796798 3.498554 44 H 6.490816 4.462022 5.036969 7.289512 6.982586 45 H 6.362581 6.835266 8.594902 6.947837 4.863974 46 H 4.570997 5.314031 6.256756 4.578213 3.716739 47 H 8.305870 8.710976 10.422548 8.681301 6.876335 48 H 7.049164 7.596865 8.616431 6.950384 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647971 6.826226 0.000000 19 C 1.385340 2.783679 8.007080 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782004 4.309074 6.827821 4.543881 4.997713 22 C 6.662687 7.301182 1.373790 8.015565 8.567314 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925304 7.809833 1.470284 9.276099 9.178012 25 C 4.912315 4.342180 7.250788 5.585274 5.076632 26 C 9.127107 9.158246 2.511239 10.494064 10.524932 27 C 8.141684 7.607473 2.482774 9.440398 8.975661 28 C 10.326693 10.156561 3.780617 11.685565 11.535622 29 C 9.463164 8.776846 3.762802 10.745079 10.134858 30 C 10.483399 9.991471 4.273868 11.805627 11.364488 31 C 11.830097 11.210614 5.702422 13.137798 12.573783 32 H 2.737823 3.858831 4.307627 3.969756 4.826334 33 H 4.140021 4.492551 3.632085 5.471892 5.749142 34 H 2.893272 4.122075 4.798602 4.169405 5.116593 35 H 4.550971 3.846248 4.098333 5.569144 4.994344 36 H 3.348022 3.009740 5.347767 4.130019 3.849009 37 H 4.528138 4.636828 4.296954 5.490132 5.579954 38 H 4.022975 2.899903 4.938862 5.077744 4.220619 39 H 3.352776 1.084096 6.620209 3.867717 2.148203 40 H 2.152984 3.867064 8.657369 1.083441 3.411882 41 H 3.843460 2.165800 8.929841 3.401653 1.084155 42 H 3.715214 4.803157 7.102726 4.405623 5.371469 43 H 7.581474 8.341001 2.220580 8.923400 9.593662 44 H 5.798616 4.892378 7.953333 6.368244 5.533437 45 H 9.240186 9.540808 2.745885 10.611488 10.883317 46 H 7.392180 6.661607 2.670900 8.643620 8.015194 47 H 11.250883 11.180204 4.655769 12.619481 12.558908 48 H 9.811429 8.868701 4.630110 11.037455 10.191891 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078034 8.854815 0.000000 24 C 7.823674 2.538608 9.812091 0.000000 25 C 2.091005 7.662899 5.632882 7.947077 0.000000 26 C 8.830079 3.025595 11.106147 1.403782 9.024585 27 C 8.033695 3.778127 9.784130 1.403217 7.808721 28 C 9.876300 4.409580 12.213752 2.425958 9.857698 29 C 9.168318 4.960034 11.019579 2.426841 8.752946 30 C 10.034940 5.219181 12.180260 2.803777 9.738359 31 C 11.263872 6.624105 13.452020 4.232349 10.818261 32 H 4.950259 4.211276 4.844389 5.688426 6.038169 33 H 3.198202 3.824861 6.132031 4.664057 3.871289 34 H 2.646796 4.614962 5.108079 6.065545 4.137734 35 H 6.410639 4.871336 5.727608 4.901467 6.527764 36 H 6.153617 5.781527 4.316173 6.398540 6.582320 37 H 7.009709 4.634098 5.932925 5.355577 7.593209 38 H 3.677139 5.671128 5.124486 5.635229 3.138937 39 H 4.687757 7.285959 3.372922 7.434888 4.276756 40 H 5.058219 8.515236 2.162735 9.990037 6.336398 41 H 5.779337 9.439987 2.145526 9.850673 5.539493 42 H 1.081145 6.945173 5.175793 8.213311 3.150622 43 H 7.614980 1.080595 9.826210 2.948837 8.471437 44 H 3.136753 8.480545 6.223362 8.508627 1.081491 45 H 8.948224 2.727842 11.342758 2.165836 9.368763 46 H 7.467978 4.044527 8.888579 2.147345 7.142615 47 H 10.706120 5.068219 13.198758 3.408811 10.746287 48 H 9.523324 5.902199 11.179738 3.409988 8.888229 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452766 1.428572 32 H 6.810526 6.141271 8.078498 7.520843 8.394518 33 H 5.708894 5.020711 6.821962 6.255360 7.063243 34 H 7.066277 6.558363 8.293740 7.864216 8.652256 35 H 6.255160 4.669585 7.192837 5.859419 7.028232 36 H 7.706681 6.350784 8.763926 7.593255 8.719426 37 H 6.541388 5.516048 7.632993 6.770921 7.737903 38 H 6.935012 5.329379 7.797751 6.404696 7.571120 39 H 8.812785 7.054109 9.703364 8.131152 9.404829 40 H 11.149474 10.262028 12.389709 11.594154 12.599208 41 H 11.223863 9.516808 12.161583 10.598443 11.881928 42 H 9.152446 8.580986 10.278454 9.771317 10.565946 43 H 2.917166 4.325206 4.254201 5.325420 5.300665 44 H 9.583553 8.222515 10.304550 9.046275 10.061769 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383053 3.251861 0.000000 34 H 10.015456 2.606346 1.778875 0.000000 35 H 8.269170 3.059450 4.266367 4.749419 0.000000 36 H 9.998132 2.496822 4.716718 4.527008 1.776029 37 H 9.045523 2.473856 4.854835 4.877626 1.774129 38 H 8.741022 4.034335 2.601021 3.460932 3.492718 39 H 10.555329 4.319352 4.530196 4.581149 3.546228 40 H 13.958060 4.494158 6.149629 4.650797 6.438159 41 H 13.028375 5.806314 6.602086 6.116051 5.556420 42 H 11.840696 4.914930 3.580308 2.546704 6.846367 43 H 6.634977 5.143113 4.667205 5.397808 5.926904 44 H 11.045129 6.969109 4.766342 5.189957 7.122300 45 H 4.580833 6.844880 5.867781 7.051979 6.736351 46 H 4.596554 5.573827 4.583604 6.086329 3.783189 47 H 2.676188 8.956409 7.685629 9.113507 8.221668 48 H 2.676180 8.048931 6.776425 8.410685 6.060010 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990229 4.822133 0.000000 39 H 3.171474 4.712199 2.412099 0.000000 40 H 4.931196 6.132742 6.056466 4.951067 0.000000 41 H 4.521626 6.288713 4.768498 2.498557 4.300578 42 H 6.420163 7.187031 4.508444 5.357764 4.701708 43 H 6.815419 5.592404 6.667584 8.347263 9.354885 44 H 7.266361 8.338942 3.662968 4.661070 7.154621 45 H 8.031813 6.782231 7.433273 9.307367 11.178177 46 H 5.500964 4.869447 4.466368 6.052988 9.516994 47 H 9.758075 8.562494 8.810621 10.753740 13.285689 48 H 7.826412 7.161860 6.521175 8.117851 11.943968 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485514 7.610396 0.000000 44 H 5.807095 4.167826 9.291351 0.000000 45 H 11.654788 9.148440 2.249657 10.009460 0.000000 46 H 8.508407 8.075765 4.798843 7.533205 4.298456 47 H 13.207257 11.061217 4.700572 11.198676 2.451503 48 H 10.550678 10.212944 6.348174 9.066797 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741284 0.0622979 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2999870823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3485 3057. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000003152 -0.000002116 2 9 0.000000352 -0.000002309 -0.000000686 3 9 -0.000000047 0.000001438 -0.000000177 4 8 -0.000000183 0.000001460 0.000000549 5 7 0.000000275 -0.000001268 0.000002917 6 7 0.000000259 -0.000000257 -0.000001276 7 7 -0.000000113 0.000000145 0.000003797 8 7 0.000000193 -0.000001029 0.000004974 9 7 -0.000000275 0.000002454 -0.000000020 10 6 0.000000141 0.000000074 0.000000174 11 6 0.000000049 -0.000000328 -0.000001751 12 6 0.000000037 -0.000001190 0.000001226 13 6 0.000000069 0.000000452 -0.000000026 14 6 -0.000000024 0.000001017 -0.000002895 15 6 0.000000267 -0.000001055 -0.000001589 16 6 -0.000000150 -0.000000889 -0.000000252 17 6 -0.000000396 0.000002008 0.000000115 18 6 0.000000012 -0.000001177 -0.000001436 19 6 0.000000043 -0.000000435 -0.000000642 20 6 -0.000000457 0.000002272 0.000000380 21 6 0.000000040 -0.000001667 0.000003605 22 6 0.000000544 -0.000002809 -0.000001960 23 6 -0.000000036 0.000001132 -0.000000175 24 6 0.000000147 -0.000000494 -0.000001006 25 6 -0.000000693 0.000000392 0.000005530 26 6 0.000000296 -0.000001316 -0.000001407 27 6 -0.000000180 0.000001231 -0.000000803 28 6 0.000000003 -0.000000630 -0.000001080 29 6 -0.000000072 0.000001990 -0.000000364 30 6 0.000000052 0.000001082 -0.000000537 31 6 -0.000000464 0.000001729 -0.000000174 32 1 0.000000223 -0.000001389 -0.000002086 33 1 0.000000134 -0.000001510 0.000001421 34 1 0.000000231 -0.000002530 0.000000916 35 1 -0.000000146 0.000002102 -0.000002430 36 1 -0.000000109 0.000001574 -0.000002918 37 1 0.000000065 0.000000726 -0.000004100 38 1 -0.000000263 0.000001595 0.000001798 39 1 -0.000000319 0.000002944 0.000000646 40 1 0.000000244 -0.000001440 -0.000000825 41 1 -0.000000422 0.000003570 0.000000553 42 1 0.000000174 -0.000003075 0.000003592 43 1 0.000000548 -0.000003797 -0.000002037 44 1 -0.000000348 0.000001136 0.000006083 45 1 0.000000350 -0.000002680 -0.000001590 46 1 -0.000000201 0.000001950 -0.000000648 47 1 0.000000168 -0.000001341 -0.000001106 48 1 -0.000000403 0.000003294 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 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 0.000000435 RMS 0.000000067 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= -2.32D-11 DEPred=-6.83D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.12727796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11900 0.88100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91029 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 -0.00000 1.87151 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89192 0.00000 0.00000 -0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.971481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714475 2.562702 2 9 0 -3.569193 -1.142789 1.731894 3 9 0 -7.010332 -1.112193 -1.438235 4 8 0 -0.873558 0.290300 -1.258463 5 7 0 -2.130739 2.040709 0.730777 6 7 0 1.550282 -1.017715 0.229855 7 7 0 -1.823398 2.743155 -0.382105 8 7 0 -3.484826 3.761541 0.751189 9 7 0 8.660985 0.929597 -1.670702 10 6 0 -1.561305 -0.209802 -0.138792 11 6 0 -0.886709 -1.562251 0.256172 12 6 0 -1.438162 0.801593 1.025650 13 6 0 -3.038209 -0.457597 -0.476239 14 6 0 -0.805300 -2.513674 -0.940745 15 6 0 0.478428 -1.383318 0.866205 16 6 0 -3.968980 -0.907503 0.461842 17 6 0 -3.519356 -0.242463 -1.770092 18 6 0 2.652173 -0.968541 1.055223 19 6 0 -5.304167 -1.134903 0.170751 20 6 0 -4.850992 -0.456593 -2.113604 21 6 0 -3.122184 2.659626 1.390330 22 6 0 2.404220 -1.316007 2.361013 23 6 0 -5.722409 -0.899789 -1.130751 24 6 0 3.948884 -0.565540 0.491429 25 6 0 -2.665732 3.762730 -0.326386 26 6 0 5.113806 -0.522423 1.273542 27 6 0 4.033886 -0.212374 -0.863955 28 6 0 6.325764 -0.139176 0.723649 29 6 0 5.240897 0.172502 -1.425745 30 6 0 6.396834 0.211541 -0.633228 31 6 0 7.644712 0.607286 -1.205071 32 1 0 -1.527022 -2.012001 1.020948 33 1 0 -0.380174 1.026624 1.182528 34 1 0 -1.859344 0.401268 1.947632 35 1 0 -0.152180 -2.100482 -1.710757 36 1 0 -1.796830 -2.677943 -1.370254 37 1 0 -0.403903 -3.479688 -0.623577 38 1 0 -1.072267 1.245561 -1.315148 39 1 0 -2.815615 0.095755 -2.522170 40 1 0 -5.989073 -1.482721 0.934801 41 1 0 -5.210863 -0.286094 -3.121977 42 1 0 -3.535580 2.282906 2.315565 43 1 0 3.087331 -1.361013 3.197087 44 1 0 -2.680038 4.529069 -1.089369 45 1 0 5.080883 -0.791380 2.324028 46 1 0 3.135455 -0.244109 -1.469721 47 1 0 7.219369 -0.110045 1.337861 48 1 0 5.294619 0.443654 -2.474805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753078 4.678899 0.000000 4 O 4.610993 4.273456 6.297563 0.000000 5 N 5.075894 3.634012 6.201276 2.932833 0.000000 6 N 2.562361 5.336739 8.722131 3.130654 4.811943 7 N 5.930640 4.755770 6.548542 2.772490 1.351442 8 N 7.156454 5.002135 6.401255 4.786119 2.189801 9 N 9.352683 12.862725 15.805478 9.564840 11.111390 10 C 3.861503 2.898541 5.674042 1.405974 2.478953 11 C 2.833196 3.090214 6.369641 2.392956 3.841117 12 C 3.672571 2.969965 6.386109 2.407773 1.449835 13 C 5.017653 2.372189 4.139045 2.420112 2.919234 14 C 3.916185 4.081841 6.380757 2.822743 5.029233 15 C 1.749954 4.146143 7.839992 3.023753 4.306978 16 C 5.229513 1.352117 3.591937 3.738425 3.484740 17 C 6.259408 3.616210 3.612959 2.746971 3.659983 18 C 2.538000 6.260483 9.980079 4.400978 5.660133 19 C 6.536705 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661202 21 C 5.959252 3.843805 6.111063 4.205487 1.342024 22 C 1.711993 6.008948 10.154290 5.140492 5.872909 23 C 7.497792 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641561 11.141223 5.201013 6.619037 25 C 7.072773 5.396005 6.623944 4.017266 2.090255 26 C 4.702402 8.717191 12.437696 6.551344 7.703745 27 C 4.977179 8.087702 11.095685 4.948871 6.754418 28 C 6.077503 9.996698 13.545182 7.479536 8.732949 29 C 6.294682 9.450839 12.318410 6.117877 7.904544 30 C 6.767070 10.331975 13.496385 7.297652 8.827563 31 C 8.191641 11.723489 14.757415 8.524333 10.067853 32 H 2.767167 2.330544 6.076506 3.305045 4.107692 33 H 3.270963 3.895895 7.443248 2.596929 2.072903 34 H 3.416316 2.313923 6.347231 3.356059 2.059650 35 H 4.384986 4.944189 6.934352 2.537872 5.198581 36 H 4.784394 3.888610 5.443969 3.110530 5.176051 37 H 3.821428 4.585674 7.064957 3.851814 5.940625 38 H 5.208232 4.606877 6.390209 0.977354 2.436890 39 H 6.469715 4.494322 4.497744 2.325164 3.851437 40 H 6.938240 2.570356 2.609897 5.841447 5.229046 41 H 8.360962 5.195100 2.599138 4.755747 5.453887 42 H 5.866791 3.475224 6.139350 4.881651 2.131617 43 H 2.446111 6.819364 11.113546 6.186065 6.699452 44 H 8.005933 6.396881 7.120182 4.610762 3.131548 45 H 4.433122 8.677438 12.667084 7.032755 7.909910 46 H 4.909748 7.484001 10.182905 4.049989 6.147795 47 H 6.775521 10.845040 14.532564 8.508622 9.613471 48 H 7.118558 9.938827 12.446162 6.288832 8.243924 6 7 8 9 10 6 N 0.000000 7 N 5.089239 0.000000 8 N 6.961709 2.254287 0.000000 9 N 7.613557 10.717825 12.704574 0.000000 10 C 3.235830 2.974534 4.501507 10.399048 0.000000 11 C 2.497226 4.452113 5.944579 10.053886 1.562112 12 C 3.588031 2.428959 3.609079 10.453682 1.547259 13 C 4.676168 3.424828 4.416693 11.841545 1.535095 14 C 3.026048 5.383573 7.029995 10.099481 2.553919 15 C 1.299030 4.887173 6.495397 8.873541 2.558842 16 C 5.525235 4.317763 4.702989 12.939811 2.577683 17 C 5.504728 3.703607 4.731818 12.237006 2.548758 18 C 1.377612 5.989436 7.754281 6.865815 4.444633 19 C 6.855705 5.240299 5.255671 14.236523 3.867899 20 C 6.839808 4.733161 5.278837 13.590115 3.844844 21 C 6.058174 2.198942 1.324473 12.296584 3.606684 22 C 2.315172 6.471031 7.940648 7.774611 4.816441 23 C 7.399810 5.388302 5.502407 14.509315 4.332995 24 C 2.454827 6.710423 8.605298 5.395752 5.557510 25 C 6.398189 1.323693 1.353546 11.752802 4.127464 26 C 3.746105 7.844105 9.620898 4.833158 6.830047 27 C 2.830775 6.578382 8.656311 4.833734 5.641989 28 C 4.880665 8.714320 10.557653 3.511189 7.934397 29 C 4.216429 7.589579 9.682897 3.511438 6.933424 30 C 5.073958 8.604903 10.590860 2.591976 7.984609 31 C 6.468518 9.740858 11.732131 1.163403 9.303512 32 H 3.329299 4.966680 6.102422 10.940451 2.143384 33 H 2.968765 2.734493 4.159891 9.481186 2.160951 34 H 4.073060 3.303544 3.919834 11.137719 2.194402 35 H 2.799417 5.293308 7.178512 9.319595 2.833969 36 H 4.064464 5.510486 6.986903 11.066640 2.768337 37 H 3.257068 6.387257 7.988584 10.134617 3.502392 38 H 3.793048 1.917696 4.052203 9.744868 1.934180 39 H 5.279632 3.545858 4.959911 11.538312 2.710563 40 H 7.586504 6.078250 5.814401 15.074220 4.730544 41 H 7.581763 5.306427 5.862079 14.000438 4.714285 42 H 6.411729 3.228129 2.153186 12.902634 4.016867 43 H 3.359291 7.332807 8.684251 7.746476 5.836368 44 H 7.099491 2.103222 2.150451 11.912722 4.961054 45 H 4.111196 8.214937 9.827221 5.633539 7.107910 46 H 2.449449 5.890406 8.050205 5.652385 4.881814 47 H 5.847230 9.636943 11.397945 3.494362 8.904533 48 H 4.844672 7.767449 9.924417 3.495017 7.272390 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070684 0.000000 15 C 1.505907 2.910769 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815221 4.491030 17 C 3.574691 3.638351 1.397083 3.634875 4.922793 18 C 3.676229 4.457027 5.914971 4.280823 2.221021 19 C 4.438903 4.407591 2.451919 4.834898 5.829560 20 C 4.749090 4.804722 2.442775 4.687729 6.175824 21 C 4.909980 2.534010 3.634310 6.129020 5.439164 22 C 3.914231 4.585992 6.197330 4.757839 2.438782 23 C 5.074091 5.089159 2.798008 5.178676 6.532382 24 C 4.942848 5.583432 7.054609 5.333725 3.585148 25 C 5.644441 3.478974 4.239382 6.575097 6.147343 26 C 6.174340 6.689003 8.337943 6.626007 4.732209 27 C 5.223898 5.877248 7.086959 5.359068 4.123815 28 C 7.366373 7.826545 9.445905 7.698086 5.979929 29 C 6.586788 7.142473 8.357164 6.633798 5.509513 30 C 7.548998 8.030392 9.460044 7.706627 6.310262 31 C 8.923411 9.354810 10.760575 9.011824 7.720643 32 H 1.094147 2.815001 2.634659 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150028 2.577805 34 H 2.768115 1.089819 2.828873 4.236817 3.133593 35 H 2.167495 4.190908 3.542918 1.090969 2.748222 36 H 2.172176 4.239831 2.696334 1.092974 3.443051 37 H 2.164168 4.703085 4.011771 1.093114 2.718956 38 H 3.222931 2.410460 2.733029 3.787255 3.751528 39 H 3.766809 3.870738 2.131099 3.653956 4.951713 40 H 5.147910 5.092851 3.427756 5.608211 6.468628 41 H 5.633717 5.711317 3.427793 5.397117 7.034026 42 H 5.103219 2.873557 3.943590 6.408210 5.626198 43 H 4.947976 5.465536 7.199425 5.796797 3.498554 44 H 6.490816 4.462021 5.036969 7.289511 6.982585 45 H 6.362580 6.835298 8.594915 6.947819 4.863973 46 H 4.570997 5.313976 6.256733 4.578242 3.716738 47 H 8.305869 8.710994 10.422556 8.681290 6.876335 48 H 7.049164 7.596818 8.616411 6.950406 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647969 6.826227 0.000000 19 C 1.385340 2.783679 8.007079 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782005 4.309075 6.827817 4.543882 4.997715 22 C 6.662688 7.301183 1.373790 8.015564 8.567315 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925301 7.809832 1.470284 9.276097 9.178011 25 C 4.912315 4.342181 7.250785 5.585275 5.076633 26 C 9.127111 9.158252 2.511239 10.494067 10.524937 27 C 8.141672 7.607461 2.482774 9.440388 8.975652 28 C 10.326695 10.156565 3.780616 11.685567 11.535625 29 C 9.463152 8.776834 3.762802 10.745068 10.134848 30 C 10.483394 9.991467 4.273868 11.805623 11.364485 31 C 11.830090 11.210609 5.702421 13.137792 12.573778 32 H 2.737823 3.858830 4.307627 3.969756 4.826333 33 H 4.140020 4.492551 3.632082 5.471892 5.749143 34 H 2.893271 4.122075 4.798599 4.169404 5.116593 35 H 4.550973 3.846249 4.098333 5.569146 4.994346 36 H 3.348025 3.009739 5.347768 4.130022 3.849009 37 H 4.528139 4.636828 4.296955 5.490134 5.579954 38 H 4.022975 2.899903 4.938862 5.077744 4.220620 39 H 3.352777 1.084096 6.620210 3.867717 2.148203 40 H 2.152984 3.867064 8.657367 1.083441 3.411882 41 H 3.843460 2.165800 8.929841 3.401653 1.084155 42 H 3.715216 4.803160 7.102722 4.405626 5.371471 43 H 7.581475 8.341003 2.220580 8.923400 9.593664 44 H 5.798616 4.892378 7.953331 6.368244 5.533438 45 H 9.240197 9.540820 2.745885 10.611497 10.883327 46 H 7.392160 6.661587 2.670900 8.643604 8.015178 47 H 11.250890 11.180212 4.655769 12.619487 12.558915 48 H 9.811411 8.868683 4.630110 11.037440 10.191876 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078036 8.854815 0.000000 24 C 7.823664 2.538608 9.812090 0.000000 25 C 2.091005 7.662903 5.632882 7.947068 0.000000 26 C 8.830097 3.025595 11.106151 1.403782 9.024607 27 C 8.033649 3.778126 9.784121 1.403217 7.808669 28 C 9.876309 4.409580 12.213755 2.425958 9.857710 29 C 9.168270 4.960033 11.019570 2.426841 8.752892 30 C 10.034919 5.219180 12.180256 2.803777 9.738337 31 C 11.263847 6.624105 13.452016 4.232349 10.818233 32 H 4.950261 4.211276 4.844388 5.688426 6.038169 33 H 3.198202 3.824865 6.132031 4.664048 3.871289 34 H 2.646796 4.614964 5.108078 6.065539 4.137734 35 H 6.410639 4.871334 5.727611 4.901469 6.527762 36 H 6.153619 5.781526 4.316174 6.398542 6.582319 37 H 7.009711 4.634096 5.932926 5.355581 7.593208 38 H 3.677138 5.671132 5.124486 5.635225 3.138936 39 H 4.687758 7.285961 3.372922 7.434887 4.276756 40 H 5.058221 8.515236 2.162735 9.990035 6.336399 41 H 5.779339 9.439988 2.145526 9.850673 5.539494 42 H 1.081145 6.945175 5.175796 8.213302 3.150622 43 H 7.614984 1.080595 9.826211 2.948836 8.471442 44 H 3.136753 8.480550 6.223362 8.508618 1.081491 45 H 8.948270 2.727843 11.342767 2.165836 9.368813 46 H 7.467905 4.044526 8.888564 2.147345 7.142530 47 H 10.706145 5.068219 13.198764 3.408811 10.746317 48 H 9.523254 5.902198 11.179724 3.409988 8.888147 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452765 1.428572 32 H 6.810525 6.141272 8.078497 7.520844 8.394518 33 H 5.708909 5.020671 6.821969 6.255322 7.063226 34 H 7.066288 6.558334 8.293745 7.864186 8.652243 35 H 6.255151 4.669601 7.192831 5.859434 7.028236 36 H 7.706673 6.350797 8.763921 7.593269 8.719430 37 H 6.541375 5.516076 7.632984 6.770948 7.737912 38 H 6.935026 5.329347 7.797759 6.404664 7.571108 39 H 8.812792 7.054097 9.703368 8.131140 9.404825 40 H 11.149477 10.262018 12.389710 11.594144 12.599203 41 H 11.223869 9.516800 12.161586 10.598434 11.881925 42 H 9.152462 8.580943 10.278462 9.771272 10.565925 43 H 2.917167 4.325206 4.254202 5.325419 5.300665 44 H 9.583576 8.222461 10.304563 9.046217 10.061745 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383034 3.251862 0.000000 34 H 10.015441 2.606348 1.778875 0.000000 35 H 8.269174 3.059450 4.266365 4.749418 0.000000 36 H 9.998137 2.496822 4.716718 4.527009 1.776029 37 H 9.045534 2.473856 4.854835 4.877627 1.774130 38 H 8.741008 4.034335 2.601021 3.460932 3.492717 39 H 10.555324 4.319351 4.530197 4.581149 3.546228 40 H 13.958054 4.494158 6.149628 4.650796 6.438162 41 H 13.028371 5.806313 6.602087 6.116051 5.556421 42 H 11.840672 4.914932 3.580308 2.546704 6.846368 43 H 6.634977 5.143113 4.667209 5.397811 5.926903 44 H 11.045100 6.969109 4.766342 5.189957 7.122298 45 H 4.580833 6.844877 5.867819 7.052009 6.736333 46 H 4.596554 5.573829 4.583539 6.086282 3.783221 47 H 2.676188 8.956407 7.685649 9.113522 8.221657 48 H 2.676180 8.048933 6.776371 8.410643 6.060034 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990227 4.822132 0.000000 39 H 3.171472 4.712198 2.412099 0.000000 40 H 4.931199 6.132743 6.056466 4.951067 0.000000 41 H 4.521626 6.288713 4.768498 2.498557 4.300578 42 H 6.420166 7.187033 4.508444 5.357766 4.701711 43 H 6.815418 5.592402 6.667588 8.347266 9.354884 44 H 7.266359 8.338941 3.662967 4.661070 7.154621 45 H 8.031798 6.782200 7.433302 9.307380 11.178185 46 H 5.500989 4.869495 4.466311 6.052966 9.516979 47 H 9.758065 8.562476 8.810638 10.753749 13.285693 48 H 7.826433 7.161900 6.521126 8.117831 11.943954 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.485515 7.610399 0.000000 44 H 5.807096 4.167826 9.291357 0.000000 45 H 11.654798 9.148483 2.249659 10.009513 0.000000 46 H 8.508392 8.075698 4.798842 7.533117 4.298456 47 H 13.207264 11.061241 4.700573 11.198709 2.451503 48 H 10.550664 10.212879 6.348173 9.066708 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741282 0.0622980 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3003068478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000441 -0.000003190 -0.000002129 2 9 0.000000337 -0.000002314 -0.000000704 3 9 -0.000000102 0.000001426 -0.000000193 4 8 -0.000000188 0.000001448 0.000000567 5 7 0.000000045 -0.000001112 0.000003007 6 7 0.000000177 -0.000000269 -0.000001343 7 7 -0.000000090 0.000000348 0.000003696 8 7 0.000000052 -0.000001136 0.000005236 9 7 -0.000000258 0.000002445 -0.000000033 10 6 0.000000056 0.000000051 0.000000117 11 6 0.000000050 -0.000000332 -0.000001720 12 6 0.000000103 -0.000001342 0.000001287 13 6 -0.000000004 0.000000445 -0.000000033 14 6 -0.000000016 0.000001053 -0.000002877 15 6 0.000000221 -0.000001028 -0.000001593 16 6 -0.000000020 -0.000000822 -0.000000374 17 6 -0.000000297 0.000001992 0.000000263 18 6 0.000000099 -0.000001204 -0.000001451 19 6 0.000000078 -0.000000464 -0.000000540 20 6 -0.000000361 0.000002315 0.000000320 21 6 0.000000017 -0.000001741 0.000003749 22 6 0.000000449 -0.000002790 -0.000001879 23 6 -0.000000106 0.000001115 -0.000000170 24 6 0.000000123 -0.000000461 -0.000001118 25 6 -0.000000415 0.000000264 0.000005249 26 6 0.000000255 -0.000001328 -0.000001325 27 6 -0.000000116 0.000001236 -0.000000813 28 6 0.000000082 -0.000000601 -0.000001060 29 6 -0.000000121 0.000001961 -0.000000375 30 6 -0.000000013 0.000001081 -0.000000604 31 6 -0.000000436 0.000001744 -0.000000167 32 1 0.000000236 -0.000001364 -0.000002111 33 1 0.000000133 -0.000001497 0.000001426 34 1 0.000000250 -0.000002507 0.000000895 35 1 -0.000000153 0.000002085 -0.000002434 36 1 -0.000000085 0.000001575 -0.000002910 37 1 0.000000066 0.000000727 -0.000004101 38 1 -0.000000267 0.000001579 0.000001801 39 1 -0.000000357 0.000002944 0.000000648 40 1 0.000000219 -0.000001449 -0.000000827 41 1 -0.000000442 0.000003573 0.000000537 42 1 0.000000229 -0.000003037 0.000003468 43 1 0.000000532 -0.000003804 -0.000002021 44 1 -0.000000363 0.000001166 0.000006083 45 1 0.000000379 -0.000002639 -0.000001585 46 1 -0.000000202 0.000001920 -0.000000637 47 1 0.000000175 -0.000001325 -0.000001089 48 1 -0.000000395 0.000003261 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000031 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 4.64D-11 DEPred=-1.97D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.19263721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70463 0.29537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 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3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000016 0.000004 NO Predicted change in Energy=-3.394538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714502 2.562691 2 9 0 -3.569186 -1.142780 1.731899 3 9 0 -7.010342 -1.112179 -1.438211 4 8 0 -0.873561 0.290290 -1.258476 5 7 0 -2.130725 2.040707 0.730768 6 7 0 1.550280 -1.017720 0.229851 7 7 0 -1.823390 2.743149 -0.382118 8 7 0 -3.484803 3.761546 0.751188 9 7 0 8.660979 0.929629 -1.670682 10 6 0 -1.561304 -0.209808 -0.138800 11 6 0 -0.886712 -1.562259 0.256163 12 6 0 -1.438151 0.801589 1.025639 13 6 0 -3.038211 -0.457598 -0.476239 14 6 0 -0.805305 -2.513681 -0.940755 15 6 0 0.478425 -1.383330 0.866197 16 6 0 -3.968979 -0.907497 0.461849 17 6 0 -3.519364 -0.242467 -1.770090 18 6 0 2.652170 -0.968551 1.055220 19 6 0 -5.304169 -1.134891 0.170766 20 6 0 -4.851003 -0.456592 -2.113595 21 6 0 -3.122161 2.659631 1.390328 22 6 0 2.404217 -1.316028 2.361007 23 6 0 -5.722416 -0.899780 -1.130735 24 6 0 3.948881 -0.565542 0.491430 25 6 0 -2.665719 3.762728 -0.326395 26 6 0 5.113798 -0.522412 1.273549 27 6 0 4.033886 -0.212380 -0.863955 28 6 0 6.325755 -0.139156 0.723661 29 6 0 5.240897 0.172504 -1.425740 30 6 0 6.396829 0.211556 -0.633217 31 6 0 7.644706 0.607310 -1.205055 32 1 0 -1.527026 -2.012008 1.020938 33 1 0 -0.380161 1.026615 1.182511 34 1 0 -1.859329 0.401267 1.947624 35 1 0 -0.152182 -2.100490 -1.710766 36 1 0 -1.796835 -2.677946 -1.370265 37 1 0 -0.403911 -3.479697 -0.623587 38 1 0 -1.072268 1.245551 -1.315162 39 1 0 -2.815625 0.095746 -2.522173 40 1 0 -5.989072 -1.482704 0.934820 41 1 0 -5.210878 -0.286094 -3.121966 42 1 0 -3.535551 2.282916 2.315568 43 1 0 3.087327 -1.361041 3.197080 44 1 0 -2.680028 4.529064 -1.089380 45 1 0 5.080872 -0.791363 2.324037 46 1 0 3.135459 -0.244125 -1.469724 47 1 0 7.219357 -0.110014 1.337878 48 1 0 5.294621 0.443653 -2.474800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611003 4.273456 6.297563 0.000000 5 N 5.075902 3.634009 6.201276 2.932834 0.000000 6 N 2.562360 5.336733 8.722133 3.130657 4.811932 7 N 5.930651 4.755766 6.548539 2.772489 1.351442 8 N 7.156461 5.002132 6.401257 4.786121 2.189802 9 N 9.352683 12.862713 15.805484 9.564838 11.111361 10 C 3.861507 2.898541 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841118 12 C 3.672578 2.969964 6.386108 2.407773 1.449835 13 C 5.017652 2.372190 4.139045 2.420112 2.919234 14 C 3.916181 4.081849 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306976 16 C 5.229507 1.352117 3.591937 3.738426 3.484739 17 C 6.259408 3.616210 3.612958 2.746972 3.659986 18 C 2.538000 6.260473 9.980078 4.400983 5.660123 19 C 6.536698 2.333959 2.345283 4.868691 4.524242 20 C 7.405272 4.111171 2.355564 4.136315 4.661203 21 C 5.959257 3.843804 6.111067 4.205489 1.342025 22 C 1.711993 6.008938 10.154286 5.140500 5.872908 23 C 7.497786 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641551 11.141225 5.201016 6.619020 25 C 7.072783 5.396001 6.623942 4.017266 2.090255 26 C 4.702402 8.717176 12.437695 6.551344 7.703721 27 C 4.977179 8.087695 11.095692 4.948875 6.754405 28 C 6.077502 9.996683 13.545182 7.479536 8.732922 29 C 6.294682 9.450832 12.318418 6.117880 7.904526 30 C 6.767070 10.331963 13.496390 7.297652 8.827539 31 C 8.191640 11.723477 14.757420 8.524332 10.067825 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270976 3.895893 7.443247 2.596929 2.072904 34 H 3.416318 2.313920 6.347230 3.356059 2.059650 35 H 4.384982 4.944196 6.934364 2.537870 5.198580 36 H 4.784391 3.888623 5.443978 3.110523 5.176051 37 H 3.821422 4.585680 7.064961 3.851812 5.940625 38 H 5.208244 4.606876 6.390208 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325165 3.851440 40 H 6.938231 2.570356 2.609896 5.841447 5.229044 41 H 8.360961 5.195101 2.599138 4.755747 5.453889 42 H 5.866792 3.475225 6.139357 4.881653 2.131617 43 H 2.446111 6.819352 11.113540 6.186074 6.699452 44 H 8.005944 6.396877 7.120178 4.610761 3.131548 45 H 4.433122 8.677420 12.667079 7.032755 7.909884 46 H 4.909748 7.483999 10.182916 4.049996 6.147790 47 H 6.775521 10.845023 14.532561 8.508621 9.613440 48 H 7.118558 9.938822 12.446174 6.288835 8.243909 6 7 8 9 10 6 N 0.000000 7 N 5.089233 0.000000 8 N 6.961698 2.254287 0.000000 9 N 7.613556 10.717801 12.704536 0.000000 10 C 3.235828 2.974533 4.501509 10.399041 0.000000 11 C 2.497227 4.452112 5.944580 10.053886 1.562112 12 C 3.588019 2.428959 3.609080 10.453658 1.547259 13 C 4.676168 3.424826 4.416696 11.841543 1.535095 14 C 3.026053 5.383571 7.029998 10.099490 2.553919 15 C 1.299030 4.887175 6.495396 8.873540 2.558842 16 C 5.525232 4.317760 4.702990 12.939806 2.577683 17 C 5.504732 3.703606 4.731824 12.237012 2.548759 18 C 1.377612 5.989432 7.754270 6.865815 4.444631 19 C 6.855704 5.240295 5.255671 14.236521 3.867899 20 C 6.839811 4.733159 5.278842 13.590123 3.844845 21 C 6.058161 2.198942 1.324472 12.296547 3.606686 22 C 2.315172 6.471036 7.940644 7.774610 4.816442 23 C 7.399811 5.388299 5.502410 14.509319 4.332995 24 C 2.454827 6.710412 8.605279 5.395752 5.557507 25 C 6.398182 1.323693 1.353545 11.752772 4.127464 26 C 3.746105 7.844087 9.620868 4.833157 6.830040 27 C 2.830775 6.578374 8.656297 4.833733 5.641987 28 C 4.880665 8.714299 10.557618 3.511189 7.934390 29 C 4.216429 7.589566 9.682876 3.511438 6.933421 30 C 5.073958 8.604884 10.590830 2.591975 7.984603 31 C 6.468517 9.740836 11.732096 1.163403 9.303506 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968749 2.734495 4.159891 9.481156 2.160950 34 H 4.073046 3.303543 3.919834 11.137692 2.194402 35 H 2.799421 5.293305 7.178513 9.319604 2.833969 36 H 4.064467 5.510481 6.986906 11.066649 2.768336 37 H 3.257076 6.387256 7.988586 10.134633 3.502392 38 H 3.793049 1.917695 4.052204 9.744860 1.934180 39 H 5.279637 3.545859 4.959918 11.538321 2.710563 40 H 7.586502 6.078245 5.814400 15.074216 4.730544 41 H 7.581768 5.306426 5.862086 14.000451 4.714285 42 H 6.411715 3.228129 2.153186 12.902593 4.016870 43 H 3.359291 7.332815 8.684249 7.746475 5.836370 44 H 7.099485 2.103222 2.150451 11.912694 4.961054 45 H 4.111196 8.214918 9.827188 5.633539 7.107903 46 H 2.449449 5.890405 8.050200 5.652385 4.881815 47 H 5.847229 9.636919 11.397905 3.494361 8.904524 48 H 4.844672 7.767438 9.924400 3.495017 7.272388 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574691 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914970 4.280826 2.221021 19 C 4.438903 4.407590 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175825 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585990 6.197329 4.757839 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583417 7.054608 5.333731 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688982 8.337938 6.626015 4.732209 27 C 5.223899 5.877235 7.086961 5.359073 4.123815 28 C 7.366373 7.826521 9.445900 7.698095 5.979929 29 C 6.586789 7.142457 8.357165 6.633804 5.509513 30 C 7.548999 8.030371 9.460042 7.706636 6.310262 31 C 8.923412 9.354787 10.760573 9.011833 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103221 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465536 7.199424 5.796796 3.498554 44 H 6.490815 4.462021 5.036968 7.289509 6.982587 45 H 6.362581 6.835276 8.594908 6.947828 4.863973 46 H 4.570997 5.313969 6.256739 4.578243 3.716738 47 H 8.305870 8.710968 10.422549 8.681301 6.876334 48 H 7.049164 7.596803 8.616414 6.950412 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826230 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782007 4.309082 6.827803 4.543884 4.997721 22 C 6.662682 7.301185 1.373790 8.015558 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809836 1.470284 9.276093 9.178016 25 C 4.912313 4.342183 7.250779 5.585271 5.076634 26 C 9.127102 9.158254 2.511239 10.494060 10.524939 27 C 8.141671 7.607469 2.482774 9.440389 8.975662 28 C 10.326687 10.156567 3.780616 11.685560 11.535628 29 C 9.463151 8.776842 3.762802 10.745070 10.134858 30 C 10.483389 9.991472 4.273868 11.805620 11.364492 31 C 11.830085 11.210614 5.702421 13.137789 12.573786 32 H 2.737821 3.858825 4.307627 3.969752 4.826328 33 H 4.140020 4.492552 3.632069 5.471891 5.749143 34 H 2.893270 4.122076 4.798585 4.169403 5.116594 35 H 4.550982 3.846257 4.098335 5.569157 4.994356 36 H 3.348036 3.009739 5.347770 4.130035 3.849012 37 H 4.528145 4.636828 4.296961 5.490140 5.579956 38 H 4.022974 2.899903 4.938866 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715221 4.803168 7.102704 4.405632 5.371480 43 H 7.581468 8.341005 2.220580 8.923392 9.593664 44 H 5.798613 4.892378 7.953328 6.368240 5.533437 45 H 9.240186 9.540819 2.745885 10.611487 10.883326 46 H 7.392163 6.661598 2.670900 8.643609 8.015191 47 H 11.250879 11.180212 4.655768 12.619478 12.558916 48 H 9.811413 8.868693 4.630110 11.037444 10.191889 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078040 8.854811 0.000000 24 C 7.823643 2.538608 9.812091 0.000000 25 C 2.091004 7.662906 5.632881 7.947055 0.000000 26 C 8.830065 3.025595 11.106149 1.403782 9.024585 27 C 8.033632 3.778127 9.784127 1.403217 7.808659 28 C 9.876273 4.409580 12.213754 2.425957 9.857684 29 C 9.168248 4.960033 11.019576 2.426841 8.752876 30 C 10.034888 5.219180 12.180259 2.803777 9.738313 31 C 11.263812 6.624105 13.452019 4.232348 10.818206 32 H 4.950264 4.211275 4.844383 5.688426 6.038170 33 H 3.198201 3.824865 6.132031 4.664028 3.871289 34 H 2.646796 4.614955 5.108078 6.065519 4.137734 35 H 6.410640 4.871333 5.727622 4.901474 6.527762 36 H 6.153624 5.781526 4.316183 6.398547 6.582317 37 H 7.009713 4.634096 5.932930 5.355591 7.593208 38 H 3.677140 5.671142 5.124484 5.635226 3.138936 39 H 4.687765 7.285966 3.372922 7.434894 4.276760 40 H 5.058221 8.515226 2.162735 9.990029 6.336394 41 H 5.779346 9.439991 2.145526 9.850681 5.539496 42 H 1.081145 6.945164 5.175803 8.213276 3.150622 43 H 7.614979 1.080595 9.826206 2.948836 8.471447 44 H 3.136752 8.480555 6.223359 8.508608 1.081491 45 H 8.948235 2.727842 11.342761 2.165836 9.368788 46 H 7.467898 4.044526 8.888574 2.147345 7.142530 47 H 10.706105 5.068219 13.198760 3.408811 10.746286 48 H 9.523235 5.902199 11.179734 3.409988 8.888134 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141272 8.078497 7.520845 8.394519 33 H 5.708885 5.020652 6.821941 6.255300 7.063200 34 H 7.066263 6.558318 8.293718 7.864168 8.652219 35 H 6.255159 4.669605 7.192839 5.859440 7.028244 36 H 7.706681 6.350801 8.763929 7.593274 8.719437 37 H 6.541390 5.516084 7.633001 6.770958 7.737927 38 H 6.935023 5.329350 7.797754 6.404664 7.571104 39 H 8.812797 7.054108 9.703374 8.131151 9.404834 40 H 11.149467 10.262018 12.389700 11.594143 12.599198 41 H 11.223874 9.516813 12.161593 10.598448 11.881936 42 H 9.152426 8.580924 10.278422 9.771247 10.565891 43 H 2.917166 4.325206 4.254201 5.325419 5.300664 44 H 9.583557 8.222454 10.304539 9.046204 10.061725 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383006 3.251867 0.000000 34 H 10.015415 2.606351 1.778875 0.000000 35 H 8.269183 3.059450 4.266359 4.749417 0.000000 36 H 9.998145 2.496823 4.716715 4.527013 1.776029 37 H 9.045550 2.473856 4.854833 4.877627 1.774130 38 H 8.741002 4.034335 2.601022 3.460933 3.492714 39 H 10.555332 4.319347 4.530198 4.581150 3.546233 40 H 13.958049 4.494155 6.149627 4.650795 6.438173 41 H 13.028383 5.806307 6.602088 6.116052 5.556431 42 H 11.840633 4.914937 3.580306 2.546705 6.846371 43 H 6.634976 5.143112 4.667212 5.397803 5.926901 44 H 11.045074 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844878 5.867794 7.051982 6.736341 46 H 4.596554 5.573829 4.583526 6.086272 3.783222 47 H 2.676188 8.956408 7.685619 9.113493 8.221667 48 H 2.676179 8.048933 6.776351 8.410627 6.060039 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412099 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508446 5.357775 4.701715 43 H 6.815418 5.592401 6.667600 8.347271 9.354872 44 H 7.266355 8.338940 3.662967 4.661073 7.154615 45 H 8.031806 6.782217 7.433298 9.307383 11.178172 46 H 5.500990 4.869498 4.466317 6.052980 9.516983 47 H 9.758075 8.562495 8.810632 10.753753 13.285681 48 H 7.826438 7.161909 6.521126 8.117844 11.943956 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610388 0.000000 44 H 5.807096 4.167826 9.291365 0.000000 45 H 11.654800 9.148443 2.249658 10.009492 0.000000 46 H 8.508408 8.075688 4.798842 7.533119 4.298456 47 H 13.207269 11.061195 4.700572 11.198681 2.451503 48 H 10.550681 10.212858 6.348173 9.066698 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741282 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005943280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3622 817. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000474 -0.000003061 -0.000002043 2 9 0.000000292 -0.000002330 -0.000000794 3 9 -0.000000185 0.000001411 -0.000000228 4 8 -0.000000221 0.000001479 0.000000637 5 7 0.000000012 -0.000001021 0.000002922 6 7 0.000000050 -0.000000155 -0.000001413 7 7 -0.000000254 0.000000325 0.000003779 8 7 -0.000000111 -0.000001126 0.000005189 9 7 -0.000000212 0.000002459 -0.000000057 10 6 -0.000000034 0.000000117 0.000000061 11 6 0.000000135 -0.000000428 -0.000001665 12 6 0.000000114 -0.000001324 0.000001315 13 6 -0.000000039 0.000000400 0.000000052 14 6 -0.000000024 0.000001135 -0.000002839 15 6 0.000000161 -0.000001144 -0.000001696 16 6 0.000000136 -0.000000752 -0.000000442 17 6 -0.000000234 0.000001984 0.000000356 18 6 0.000000235 -0.000001209 -0.000001471 19 6 0.000000088 -0.000000488 -0.000000481 20 6 -0.000000268 0.000002360 0.000000252 21 6 0.000000119 -0.000001937 0.000003900 22 6 0.000000379 -0.000002852 -0.000001859 23 6 -0.000000138 0.000001082 -0.000000125 24 6 0.000000067 -0.000000430 -0.000001177 25 6 -0.000000158 0.000000340 0.000005122 26 6 0.000000225 -0.000001363 -0.000001249 27 6 -0.000000106 0.000001223 -0.000000707 28 6 0.000000178 -0.000000572 -0.000001142 29 6 -0.000000110 0.000002001 -0.000000428 30 6 -0.000000015 0.000001067 -0.000000573 31 6 -0.000000460 0.000001723 -0.000000150 32 1 0.000000241 -0.000001343 -0.000002137 33 1 0.000000129 -0.000001501 0.000001441 34 1 0.000000282 -0.000002513 0.000000878 35 1 -0.000000157 0.000002061 -0.000002453 36 1 -0.000000080 0.000001580 -0.000002910 37 1 0.000000072 0.000000720 -0.000004094 38 1 -0.000000248 0.000001512 0.000001820 39 1 -0.000000384 0.000002949 0.000000649 40 1 0.000000200 -0.000001455 -0.000000826 41 1 -0.000000445 0.000003569 0.000000536 42 1 0.000000237 -0.000003055 0.000003435 43 1 0.000000528 -0.000003817 -0.000002011 44 1 -0.000000365 0.000001198 0.000006068 45 1 0.000000363 -0.000002658 -0.000001618 46 1 -0.000000231 0.000001935 -0.000000657 47 1 0.000000175 -0.000001351 -0.000001091 48 1 -0.000000409 0.000003253 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000028 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= 7.28D-12 DEPred=-3.39D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.24786453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47153 0.52847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 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1.89054 A36 1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 -0.00000 0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 -0.00000 0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 0.00000 -0.00000 0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 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2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 0.00000 2.07394 A74 2.09836 0.00000 -0.00000 0.00000 -0.00000 2.09836 A75 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 -0.00000 0.00000 -0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 -0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 -0.00000 -0.00000 0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14025 0.00000 -0.00000 0.00000 -0.00000 3.14025 D5 -2.80458 -0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11390 0.00000 -0.00000 0.00000 0.00000 3.11390 D9 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D10 -0.98135 -0.00000 -0.00000 0.00000 -0.00000 -0.98135 D11 1.10579 -0.00000 -0.00000 0.00000 -0.00000 1.10579 D12 -3.11957 -0.00000 -0.00000 0.00000 -0.00000 -3.11958 D13 2.12754 -0.00000 -0.00000 0.00000 -0.00000 2.12754 D14 -2.06851 -0.00000 -0.00000 0.00000 -0.00000 -2.06851 D15 -0.01069 -0.00000 -0.00000 0.00000 -0.00000 -0.01069 D16 -0.00375 0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 -0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 0.00000 0.00000 -0.00000 0.00000 -3.11536 D19 0.03307 -0.00000 0.00000 -0.00000 -0.00000 0.03307 D20 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 -0.00000 0.00000 -3.12054 D22 0.00542 -0.00000 -0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 -0.00000 -0.00000 -0.00000 -0.00000 -3.13698 D24 0.00593 -0.00000 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0.00313 0.00000 0.00000 -0.00000 0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 D86 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D88 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D89 -3.11822 0.00000 0.00001 -0.00000 0.00001 -3.11822 D90 0.02371 0.00000 0.00001 -0.00000 0.00001 0.02372 D91 0.02245 0.00000 0.00001 0.00000 0.00001 0.02246 D92 -3.11880 0.00000 0.00001 0.00000 0.00001 -3.11879 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 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0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 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 0.000008 0.000004 NO Predicted change in Energy=-2.581819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714489 2.562696 2 9 0 -3.569190 -1.142784 1.731897 3 9 0 -7.010337 -1.112186 -1.438222 4 8 0 -0.873560 0.290295 -1.258470 5 7 0 -2.130732 2.040708 0.730772 6 7 0 1.550281 -1.017718 0.229853 7 7 0 -1.823394 2.743152 -0.382112 8 7 0 -3.484814 3.761544 0.751188 9 7 0 8.660982 0.929614 -1.670691 10 6 0 -1.561305 -0.209805 -0.138796 11 6 0 -0.886710 -1.562255 0.256167 12 6 0 -1.438156 0.801591 1.025644 13 6 0 -3.038210 -0.457598 -0.476239 14 6 0 -0.805303 -2.513678 -0.940750 15 6 0 0.478427 -1.383325 0.866201 16 6 0 -3.968980 -0.907500 0.461846 17 6 0 -3.519361 -0.242465 -1.770091 18 6 0 2.652171 -0.968546 1.055221 19 6 0 -5.304168 -1.134897 0.170759 20 6 0 -4.850998 -0.456593 -2.113599 21 6 0 -3.122172 2.659628 1.390329 22 6 0 2.404218 -1.316017 2.361010 23 6 0 -5.722413 -0.899785 -1.130743 24 6 0 3.948882 -0.565541 0.491430 25 6 0 -2.665725 3.762729 -0.326391 26 6 0 5.113802 -0.522418 1.273546 27 6 0 4.033886 -0.212376 -0.863955 28 6 0 6.325760 -0.139166 0.723655 29 6 0 5.240897 0.172504 -1.425742 30 6 0 6.396832 0.211548 -0.633222 31 6 0 7.644709 0.607299 -1.205063 32 1 0 -1.527024 -2.012005 1.020943 33 1 0 -0.380167 1.026619 1.182519 34 1 0 -1.859336 0.401268 1.947628 35 1 0 -0.152181 -2.100486 -1.710762 36 1 0 -1.796833 -2.677944 -1.370260 37 1 0 -0.403907 -3.479692 -0.623582 38 1 0 -1.072267 1.245556 -1.315155 39 1 0 -2.815621 0.095750 -2.522172 40 1 0 -5.989072 -1.482712 0.934811 41 1 0 -5.210871 -0.286094 -3.121971 42 1 0 -3.535565 2.282911 2.315566 43 1 0 3.087329 -1.361027 3.197083 44 1 0 -2.680032 4.529067 -1.089375 45 1 0 5.080877 -0.791372 2.324032 46 1 0 3.135457 -0.244116 -1.469722 47 1 0 7.219363 -0.110030 1.337869 48 1 0 5.294620 0.443655 -2.474802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.610998 4.273456 6.297563 0.000000 5 N 5.075897 3.634011 6.201276 2.932834 0.000000 6 N 2.562360 5.336736 8.722132 3.130656 4.811937 7 N 5.930645 4.755768 6.548541 2.772489 1.351442 8 N 7.156458 5.002134 6.401256 4.786120 2.189802 9 N 9.352683 12.862719 15.805481 9.564839 11.111374 10 C 3.861505 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672574 2.969965 6.386108 2.407773 1.449835 13 C 5.017653 2.372190 4.139045 2.420112 2.919234 14 C 3.916183 4.081846 6.380761 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023755 4.306977 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259408 3.616210 3.612958 2.746971 3.659984 18 C 2.538000 6.260478 9.980078 4.400981 5.660127 19 C 6.536701 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661202 21 C 5.959254 3.843805 6.111065 4.205488 1.342025 22 C 1.711993 6.008943 10.154288 5.140496 5.872908 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641556 11.141224 5.201015 6.619028 25 C 7.072778 5.396003 6.623943 4.017266 2.090255 26 C 4.702402 8.717183 12.437696 6.551344 7.703732 27 C 4.977179 8.087699 11.095689 4.948873 6.754410 28 C 6.077502 9.996690 13.545182 7.479536 8.732935 29 C 6.294682 9.450836 12.318414 6.117879 7.904534 30 C 6.767070 10.331969 13.496388 7.297652 8.827550 31 C 8.191640 11.723482 14.757417 8.524333 10.067838 32 H 2.767166 2.330545 6.076503 3.305045 4.107693 33 H 3.270969 3.895894 7.443247 2.596929 2.072904 34 H 3.416317 2.313922 6.347231 3.356059 2.059650 35 H 4.384984 4.944193 6.934358 2.537871 5.198581 36 H 4.784392 3.888617 5.443974 3.110526 5.176051 37 H 3.821425 4.585677 7.064959 3.851813 5.940625 38 H 5.208237 4.606877 6.390209 0.977354 2.436890 39 H 6.469716 4.494322 4.497744 2.325164 3.851439 40 H 6.938235 2.570356 2.609896 5.841447 5.229045 41 H 8.360961 5.195101 2.599138 4.755747 5.453888 42 H 5.866791 3.475225 6.139353 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186070 6.699451 44 H 8.005938 6.396879 7.120181 4.610761 3.131548 45 H 4.433122 8.677429 12.667081 7.032755 7.909897 46 H 4.909748 7.484000 10.182911 4.049992 6.147791 47 H 6.775521 10.845031 14.532562 8.508621 9.613455 48 H 7.118558 9.938824 12.446169 6.288834 8.243915 6 7 8 9 10 6 N 0.000000 7 N 5.089236 0.000000 8 N 6.961703 2.254287 0.000000 9 N 7.613556 10.717812 12.704553 0.000000 10 C 3.235829 2.974533 4.501508 10.399044 0.000000 11 C 2.497226 4.452112 5.944579 10.053886 1.562112 12 C 3.588025 2.428959 3.609079 10.453669 1.547259 13 C 4.676168 3.424827 4.416695 11.841544 1.535095 14 C 3.026051 5.383572 7.029996 10.099486 2.553919 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525234 4.317762 4.702990 12.939808 2.577683 17 C 5.504730 3.703606 4.731821 12.237009 2.548759 18 C 1.377612 5.989434 7.754275 6.865815 4.444632 19 C 6.855705 5.240297 5.255671 14.236522 3.867899 20 C 6.839810 4.733160 5.278840 13.590119 3.844845 21 C 6.058167 2.198942 1.324473 12.296564 3.606685 22 C 2.315172 6.471033 7.940645 7.774610 4.816442 23 C 7.399811 5.388301 5.502409 14.509317 4.332995 24 C 2.454827 6.710417 8.605288 5.395751 5.557508 25 C 6.398185 1.323693 1.353545 11.752785 4.127464 26 C 3.746105 7.844096 9.620883 4.833157 6.830043 27 C 2.830775 6.578377 8.656303 4.833733 5.641988 28 C 4.880665 8.714309 10.557635 3.511189 7.934394 29 C 4.216429 7.589572 9.682885 3.511438 6.933422 30 C 5.073958 8.604893 10.590844 2.591975 7.984606 31 C 6.468517 9.740846 11.732112 1.163403 9.303509 32 H 3.329299 4.966680 6.102424 10.940451 2.143384 33 H 2.968756 2.734494 4.159891 9.481170 2.160951 34 H 4.073052 3.303544 3.919835 11.137705 2.194402 35 H 2.799419 5.293307 7.178512 9.319600 2.833969 36 H 4.064466 5.510483 6.986905 11.066644 2.768336 37 H 3.257073 6.387256 7.988585 10.134625 3.502392 38 H 3.793048 1.917695 4.052203 9.744864 1.934180 39 H 5.279635 3.545858 4.959915 11.538317 2.710563 40 H 7.586503 6.078247 5.814401 15.074218 4.730544 41 H 7.581765 5.306427 5.862083 14.000445 4.714285 42 H 6.411722 3.228129 2.153186 12.902613 4.016868 43 H 3.359291 7.332811 8.684250 7.746475 5.836369 44 H 7.099487 2.103222 2.150451 11.912707 4.961054 45 H 4.111196 8.214928 9.827204 5.633538 7.107906 46 H 2.449449 5.890404 8.050201 5.652385 4.881814 47 H 5.847229 9.636931 11.397924 3.494361 8.904528 48 H 4.844672 7.767442 9.924407 3.495017 7.272389 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815224 4.491028 17 C 3.574691 3.638351 1.397083 3.634876 4.922794 18 C 3.676229 4.457022 5.914971 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834902 5.829559 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634312 6.129022 5.439162 22 C 3.914231 4.585990 6.197329 4.757839 2.438782 23 C 5.074091 5.089159 2.798008 5.178679 6.532381 24 C 4.942848 5.583424 7.054608 5.333728 3.585148 25 C 5.644442 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688992 8.337941 6.626011 4.732209 27 C 5.223899 5.877241 7.086960 5.359071 4.123815 28 C 7.366373 7.826533 9.445903 7.698091 5.979929 29 C 6.586788 7.142464 8.357165 6.633802 5.509513 30 C 7.548998 8.030381 9.460043 7.706632 6.310262 31 C 8.923411 9.354798 10.760574 9.011828 7.720642 32 H 1.094147 2.815003 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133590 35 H 2.167495 4.190907 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787254 3.751530 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147910 5.092851 3.427756 5.608216 6.468626 41 H 5.633717 5.711317 3.427793 5.397118 7.034027 42 H 5.103220 2.873557 3.943593 6.408213 5.626195 43 H 4.947976 5.465536 7.199424 5.796796 3.498554 44 H 6.490816 4.462021 5.036969 7.289510 6.982586 45 H 6.362580 6.835287 8.594912 6.947824 4.863973 46 H 4.570997 5.313971 6.256736 4.578243 3.716738 47 H 8.305869 8.710980 10.422552 8.681295 6.876334 48 H 7.049164 7.596810 8.616413 6.950409 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826228 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782006 4.309079 6.827810 4.543884 4.997718 22 C 6.662684 7.301184 1.373790 8.015561 8.567315 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925298 7.809834 1.470284 9.276095 9.178014 25 C 4.912314 4.342182 7.250782 5.585273 5.076634 26 C 9.127107 9.158253 2.511239 10.494064 10.524938 27 C 8.141671 7.607465 2.482774 9.440388 8.975657 28 C 10.326691 10.156566 3.780616 11.685563 11.535627 29 C 9.463151 8.776839 3.762802 10.745069 10.134854 30 C 10.483391 9.991470 4.273868 11.805621 11.364489 31 C 11.830087 11.210611 5.702421 13.137791 12.573782 32 H 2.737822 3.858827 4.307627 3.969754 4.826330 33 H 4.140020 4.492552 3.632075 5.471891 5.749143 34 H 2.893271 4.122075 4.798591 4.169404 5.116593 35 H 4.550978 3.846253 4.098334 5.569152 4.994351 36 H 3.348031 3.009739 5.347769 4.130029 3.849011 37 H 4.528142 4.636828 4.296958 5.490137 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657364 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715219 4.803164 7.102712 4.405629 5.371476 43 H 7.581471 8.341004 2.220580 8.923396 9.593663 44 H 5.798615 4.892378 7.953329 6.368242 5.533438 45 H 9.240191 9.540819 2.745885 10.611492 10.883326 46 H 7.392162 6.661593 2.670900 8.643607 8.015185 47 H 11.250884 11.180212 4.655768 12.619482 12.558915 48 H 9.811412 8.868688 4.630110 11.037442 10.191883 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078039 8.854813 0.000000 24 C 7.823653 2.538608 9.812090 0.000000 25 C 2.091004 7.662904 5.632882 7.947061 0.000000 26 C 8.830081 3.025595 11.106150 1.403782 9.024595 27 C 8.033640 3.778126 9.784124 1.403217 7.808663 28 C 9.876290 4.409580 12.213754 2.425958 9.857696 29 C 9.168258 4.960033 11.019573 2.426841 8.752883 30 C 10.034903 5.219180 12.180258 2.803777 9.738324 31 C 11.263828 6.624104 13.452017 4.232348 10.818218 32 H 4.950262 4.211276 4.844386 5.688426 6.038170 33 H 3.198202 3.824864 6.132031 4.664038 3.871289 34 H 2.646796 4.614959 5.108078 6.065528 4.137734 35 H 6.410640 4.871333 5.727617 4.901471 6.527762 36 H 6.153621 5.781526 4.316179 6.398545 6.582318 37 H 7.009712 4.634096 5.932928 5.355587 7.593208 38 H 3.677139 5.671137 5.124485 5.635226 3.138936 39 H 4.687761 7.285964 3.372922 7.434891 4.276758 40 H 5.058221 8.515231 2.162735 9.990032 6.336397 41 H 5.779342 9.439989 2.145526 9.850677 5.539495 42 H 1.081145 6.945169 5.175800 8.213288 3.150622 43 H 7.614980 1.080595 9.826208 2.948836 8.471444 44 H 3.136753 8.480552 6.223361 8.508612 1.081491 45 H 8.948252 2.727842 11.342764 2.165836 9.368800 46 H 7.467900 4.044526 8.888569 2.147345 7.142529 47 H 10.706124 5.068219 13.198762 3.408811 10.746301 48 H 9.523243 5.902198 11.179729 3.409988 8.888139 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141272 8.078497 7.520845 8.394518 33 H 5.708897 5.020661 6.821955 6.255310 7.063212 34 H 7.066275 6.558325 8.293731 7.864176 8.652230 35 H 6.255155 4.669604 7.192835 5.859438 7.028240 36 H 7.706677 6.350799 8.763925 7.593272 8.719434 37 H 6.541382 5.516081 7.632993 6.770954 7.737920 38 H 6.935024 5.329348 7.797757 6.404664 7.571106 39 H 8.812795 7.054103 9.703371 8.131146 9.404830 40 H 11.149472 10.262018 12.389705 11.594144 12.599201 41 H 11.223872 9.516807 12.161590 10.598442 11.881931 42 H 9.152444 8.580933 10.278441 9.771258 10.565907 43 H 2.917166 4.325206 4.254201 5.325419 5.300664 44 H 9.583566 8.222456 10.304550 9.046209 10.061734 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383019 3.251865 0.000000 34 H 10.015427 2.606350 1.778875 0.000000 35 H 8.269179 3.059450 4.266362 4.749417 0.000000 36 H 9.998141 2.496823 4.716716 4.527011 1.776029 37 H 9.045542 2.473856 4.854834 4.877627 1.774130 38 H 8.741005 4.034335 2.601022 3.460932 3.492715 39 H 10.555328 4.319349 4.530197 4.581149 3.546231 40 H 13.958051 4.494157 6.149628 4.650795 6.438168 41 H 13.028377 5.806310 6.602087 6.116051 5.556427 42 H 11.840651 4.914935 3.580307 2.546704 6.846370 43 H 6.634976 5.143113 4.667210 5.397806 5.926902 44 H 11.045086 6.969109 4.766342 5.189957 7.122298 45 H 4.580832 6.844877 5.867806 7.051995 6.736337 46 H 4.596554 5.573829 4.583532 6.086276 3.783222 47 H 2.676188 8.956407 7.685633 9.113507 8.221662 48 H 2.676179 8.048933 6.776360 8.410635 6.060037 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822131 0.000000 39 H 3.171468 4.712196 2.412099 0.000000 40 H 4.931207 6.132747 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420171 7.187035 4.508445 5.357770 4.701713 43 H 6.815418 5.592402 6.667594 8.347268 9.354878 44 H 7.266357 8.338941 3.662967 4.661072 7.154618 45 H 8.031802 6.782209 7.433300 9.307382 11.178178 46 H 5.500990 4.869498 4.466313 6.052973 9.516981 47 H 9.758070 8.562486 8.810635 10.753751 13.285687 48 H 7.826436 7.161905 6.521126 8.117838 11.943955 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485516 7.610393 0.000000 44 H 5.807096 4.167826 9.291360 0.000000 45 H 11.654799 9.148462 2.249658 10.009502 0.000000 46 H 8.508400 8.075692 4.798842 7.533116 4.298456 47 H 13.207267 11.061217 4.700572 11.198694 2.451503 48 H 10.550673 10.212867 6.348173 9.066701 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741282 0.0622981 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3004835340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 42. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2538 2090. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000463 -0.000003159 -0.000002099 2 9 0.000000317 -0.000002317 -0.000000752 3 9 -0.000000157 0.000001421 -0.000000213 4 8 -0.000000202 0.000001481 0.000000592 5 7 0.000000043 -0.000001047 0.000002912 6 7 0.000000082 -0.000000234 -0.000001358 7 7 -0.000000189 0.000000316 0.000003776 8 7 -0.000000038 -0.000001078 0.000005213 9 7 -0.000000284 0.000002440 -0.000000020 10 6 0.000000002 0.000000074 0.000000107 11 6 0.000000103 -0.000000377 -0.000001671 12 6 0.000000091 -0.000001333 0.000001315 13 6 -0.000000039 0.000000415 0.000000015 14 6 -0.000000022 0.000001091 -0.000002853 15 6 0.000000185 -0.000001051 -0.000001667 16 6 0.000000095 -0.000000780 -0.000000423 17 6 -0.000000266 0.000001984 0.000000319 18 6 0.000000200 -0.000001196 -0.000001455 19 6 0.000000065 -0.000000475 -0.000000513 20 6 -0.000000296 0.000002343 0.000000276 21 6 0.000000096 -0.000001869 0.000003836 22 6 0.000000414 -0.000002814 -0.000001868 23 6 -0.000000125 0.000001099 -0.000000134 24 6 0.000000090 -0.000000453 -0.000001149 25 6 -0.000000281 0.000000266 0.000005179 26 6 0.000000222 -0.000001352 -0.000001279 27 6 -0.000000134 0.000001219 -0.000000744 28 6 0.000000104 -0.000000620 -0.000000990 29 6 -0.000000223 0.000001976 -0.000000451 30 6 -0.000000077 0.000001060 -0.000000553 31 6 -0.000000211 0.000001809 -0.000000273 32 1 0.000000242 -0.000001352 -0.000002131 33 1 0.000000123 -0.000001499 0.000001432 34 1 0.000000272 -0.000002503 0.000000876 35 1 -0.000000154 0.000002071 -0.000002445 36 1 -0.000000081 0.000001576 -0.000002911 37 1 0.000000069 0.000000721 -0.000004102 38 1 -0.000000252 0.000001547 0.000001799 39 1 -0.000000373 0.000002939 0.000000647 40 1 0.000000209 -0.000001448 -0.000000820 41 1 -0.000000446 0.000003568 0.000000531 42 1 0.000000232 -0.000003038 0.000003464 43 1 0.000000531 -0.000003813 -0.000002016 44 1 -0.000000371 0.000001183 0.000006072 45 1 0.000000377 -0.000002643 -0.000001609 46 1 -0.000000208 0.000001922 -0.000000651 47 1 0.000000196 -0.000001329 -0.000001081 48 1 -0.000000392 0.000003263 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000013 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= -1.77D-11 DEPred=-2.58D-12 R= 6.87D+00 Trust test= 6.87D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.22602812D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88443 0.11557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -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 0.000056 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.595139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714509 2.562691 2 9 0 -3.569186 -1.142775 1.731902 3 9 0 -7.010344 -1.112176 -1.438207 4 8 0 -0.873561 0.290284 -1.258479 5 7 0 -2.130721 2.040707 0.730764 6 7 0 1.550278 -1.017722 0.229852 7 7 0 -1.823386 2.743145 -0.382125 8 7 0 -3.484794 3.761550 0.751182 9 7 0 8.660974 0.929643 -1.670678 10 6 0 -1.561304 -0.209810 -0.138801 11 6 0 -0.886713 -1.562261 0.256164 12 6 0 -1.438148 0.801588 1.025636 13 6 0 -3.038211 -0.457600 -0.476239 14 6 0 -0.805307 -2.513686 -0.940752 15 6 0 0.478425 -1.383334 0.866198 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519365 -0.242470 -1.770090 18 6 0 2.652169 -0.968554 1.055221 19 6 0 -5.304169 -1.134887 0.170769 20 6 0 -4.851004 -0.456594 -2.113593 21 6 0 -3.122153 2.659635 1.390324 22 6 0 2.404217 -1.316035 2.361007 23 6 0 -5.722417 -0.899779 -1.130732 24 6 0 3.948879 -0.565542 0.491431 25 6 0 -2.665712 3.762727 -0.326402 26 6 0 5.113799 -0.522421 1.273548 27 6 0 4.033882 -0.212368 -0.863951 28 6 0 6.325755 -0.139162 0.723660 29 6 0 5.240892 0.172520 -1.425735 30 6 0 6.396826 0.211563 -0.633214 31 6 0 7.644702 0.607321 -1.205052 32 1 0 -1.527027 -2.012009 1.020940 33 1 0 -0.380158 1.026613 1.182507 34 1 0 -1.859326 0.401269 1.947622 35 1 0 -0.152183 -2.100497 -1.710764 36 1 0 -1.796837 -2.677949 -1.370263 37 1 0 -0.403915 -3.479701 -0.623583 38 1 0 -1.072267 1.245546 -1.315166 39 1 0 -2.815626 0.095739 -2.522174 40 1 0 -5.989073 -1.482697 0.934824 41 1 0 -5.210879 -0.286098 -3.121965 42 1 0 -3.535542 2.282923 2.315566 43 1 0 3.087327 -1.361049 3.197080 44 1 0 -2.680021 4.529062 -1.089389 45 1 0 5.080875 -0.791383 2.324032 46 1 0 3.135452 -0.244106 -1.469718 47 1 0 7.219358 -0.110027 1.337874 48 1 0 5.294614 0.443678 -2.474793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611005 4.273456 6.297563 0.000000 5 N 5.075906 3.634009 6.201276 2.932834 0.000000 6 N 2.562360 5.336732 8.722132 3.130655 4.811928 7 N 5.930656 4.755765 6.548537 2.772488 1.351442 8 N 7.156465 5.002133 6.401260 4.786121 2.189802 9 N 9.352683 12.862709 15.805482 9.564833 11.111348 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672582 2.969964 6.386108 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919234 14 C 3.916179 4.081851 6.380766 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259409 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400983 5.660120 19 C 6.536698 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661204 21 C 5.959261 3.843805 6.111070 4.205490 1.342025 22 C 1.711993 6.008938 10.154286 5.140502 5.872909 23 C 7.497787 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641549 11.141224 5.201015 6.619014 25 C 7.072788 5.396001 6.623942 4.017266 2.090255 26 C 4.702402 8.717176 12.437695 6.551345 7.703720 27 C 4.977179 8.087692 11.095690 4.948869 6.754390 28 C 6.077502 9.996682 13.545182 7.479535 8.732918 29 C 6.294682 9.450828 12.318416 6.117873 7.904510 30 C 6.767070 10.331960 13.496388 7.297649 8.827528 31 C 8.191640 11.723473 14.757418 8.524328 10.067813 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270981 3.895893 7.443247 2.596929 2.072904 34 H 3.416322 2.313921 6.347231 3.356059 2.059650 35 H 4.384980 4.944197 6.934366 2.537870 5.198580 36 H 4.784389 3.888625 5.443979 3.110522 5.176051 37 H 3.821418 4.585681 7.064962 3.851812 5.940625 38 H 5.208247 4.606876 6.390207 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851441 40 H 6.938231 2.570356 2.609896 5.841447 5.229044 41 H 8.360961 5.195101 2.599138 4.755747 5.453890 42 H 5.866795 3.475227 6.139361 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186076 6.699454 44 H 8.005949 6.396877 7.120178 4.610761 3.131548 45 H 4.433122 8.677422 12.667080 7.032758 7.909889 46 H 4.909748 7.483993 10.182913 4.049986 6.147770 47 H 6.775521 10.845023 14.532561 8.508621 9.613439 48 H 7.118558 9.938816 12.446171 6.288826 8.243888 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613556 10.717787 12.704518 0.000000 10 C 3.235826 2.974532 4.501509 10.399037 0.000000 11 C 2.497227 4.452112 5.944580 10.053886 1.562112 12 C 3.588015 2.428959 3.609080 10.453649 1.547259 13 C 4.676166 3.424825 4.416698 11.841539 1.535095 14 C 3.026054 5.383570 7.029998 10.099494 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317759 4.702991 12.939802 2.577683 17 C 5.504731 3.703605 4.731827 12.237008 2.548759 18 C 1.377612 5.989430 7.754266 6.865815 4.444630 19 C 6.855703 5.240294 5.255673 14.236518 3.867899 20 C 6.839811 4.733158 5.278845 13.590120 3.844845 21 C 6.058156 2.198942 1.324473 12.296531 3.606687 22 C 2.315172 6.471038 7.940645 7.774610 4.816443 23 C 7.399811 5.388298 5.502412 14.509316 4.332995 24 C 2.454827 6.710407 8.605271 5.395751 5.557504 25 C 6.398178 1.323693 1.353545 11.752755 4.127464 26 C 3.746105 7.844088 9.620866 4.833157 6.830040 27 C 2.830775 6.578359 8.656279 4.833733 5.641981 28 C 4.880665 8.714296 10.557612 3.511189 7.934389 29 C 4.216429 7.589549 9.682856 3.511438 6.933415 30 C 5.073958 8.604873 10.590816 2.591975 7.984600 31 C 6.468517 9.740824 11.732079 1.163403 9.303501 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968744 2.734495 4.159890 9.481146 2.160950 34 H 4.073042 3.303543 3.919835 11.137683 2.194402 35 H 2.799423 5.293304 7.178514 9.319608 2.833969 36 H 4.064468 5.510480 6.986907 11.066652 2.768336 37 H 3.257079 6.387255 7.988586 10.134640 3.502392 38 H 3.793046 1.917694 4.052204 9.744853 1.934180 39 H 5.279636 3.545858 4.959921 11.538317 2.710563 40 H 7.586501 6.078244 5.814401 15.074213 4.730544 41 H 7.581767 5.306425 5.862089 14.000448 4.714285 42 H 6.411710 3.228129 2.153186 12.902578 4.016871 43 H 3.359291 7.332818 8.684251 7.746475 5.836371 44 H 7.099481 2.103222 2.150451 11.912676 4.961054 45 H 4.111196 8.214925 9.827194 5.633538 7.107905 46 H 2.449448 5.890383 8.050176 5.652385 4.881807 47 H 5.847229 9.636919 11.397903 3.494361 8.904524 48 H 4.844672 7.767415 9.924373 3.495017 7.272380 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914970 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834907 5.829557 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532381 24 C 4.942848 5.583412 7.054606 5.333732 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688981 8.337938 6.626015 4.732209 27 C 5.223899 5.877224 7.086957 5.359078 4.123815 28 C 7.366373 7.826519 9.445900 7.698096 5.979929 29 C 6.586789 7.142445 8.357161 6.633810 5.509513 30 C 7.548999 8.030363 9.460039 7.706639 6.310262 31 C 8.923412 9.354778 10.760569 9.011836 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828874 4.236818 3.133586 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131098 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468625 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626192 43 H 4.947976 5.465537 7.199424 5.796795 3.498554 44 H 6.490815 4.462021 5.036968 7.289509 6.982586 45 H 6.362581 6.835280 8.594910 6.947826 4.863973 46 H 4.570997 5.313953 6.256733 4.578251 3.716738 47 H 8.305869 8.710967 10.422549 8.681300 6.876334 48 H 7.049164 7.596788 8.616408 6.950419 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309084 6.827800 4.543887 4.997724 22 C 6.662682 7.301186 1.373790 8.015558 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809835 1.470284 9.276092 9.178015 25 C 4.912313 4.342183 7.250776 5.585272 5.076635 26 C 9.127102 9.158254 2.511239 10.494060 10.524939 27 C 8.141667 7.607465 2.482774 9.440386 8.975659 28 C 10.326686 10.156566 3.780616 11.685559 11.535628 29 C 9.463147 8.776838 3.762802 10.745066 10.134855 30 C 10.483386 9.991470 4.273868 11.805618 11.364490 31 C 11.830082 11.210611 5.702421 13.137787 12.573783 32 H 2.737821 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169404 5.116594 35 H 4.550983 3.846257 4.098335 5.569159 4.994357 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579956 38 H 4.022974 2.899903 4.938866 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102700 4.405635 5.371484 43 H 7.581468 8.341006 2.220580 8.923392 9.593664 44 H 5.798613 4.892378 7.953325 6.368239 5.533437 45 H 9.240187 9.540821 2.745885 10.611488 10.883327 46 H 7.392158 6.661593 2.670900 8.643605 8.015186 47 H 11.250879 11.180212 4.655768 12.619478 12.558916 48 H 9.811407 8.868688 4.630110 11.037440 10.191884 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823636 2.538608 9.812090 0.000000 25 C 2.091004 7.662908 5.632881 7.947049 0.000000 26 C 8.830064 3.025595 11.106149 1.403782 9.024584 27 C 8.033616 3.778126 9.784124 1.403217 7.808642 28 C 9.876268 4.409580 12.213753 2.425957 9.857679 29 C 9.168230 4.960033 11.019573 2.426841 8.752857 30 C 10.034876 5.219180 12.180257 2.803777 9.738300 31 C 11.263798 6.624104 13.452016 4.232348 10.818190 32 H 4.950265 4.211275 4.844383 5.688427 6.038170 33 H 3.198200 3.824866 6.132031 4.664022 3.871289 34 H 2.646796 4.614956 5.108078 6.065515 4.137734 35 H 6.410641 4.871332 5.727623 4.901475 6.527762 36 H 6.153625 5.781525 4.316184 6.398548 6.582317 37 H 7.009714 4.634095 5.932931 5.355595 7.593208 38 H 3.677140 5.671144 5.124484 5.635223 3.138936 39 H 4.687767 7.285967 3.372922 7.434893 4.276761 40 H 5.058223 8.515226 2.162735 9.990028 6.336394 41 H 5.779348 9.439991 2.145526 9.850680 5.539497 42 H 1.081145 6.945163 5.175807 8.213269 3.150622 43 H 7.614980 1.080595 9.826206 2.948836 8.471450 44 H 3.136752 8.480557 6.223359 8.508601 1.081491 45 H 8.948240 2.727842 11.342763 2.165836 9.368795 46 H 7.467877 4.044526 8.888570 2.147345 7.142506 47 H 10.706103 5.068219 13.198760 3.408811 10.746285 48 H 9.523212 5.902198 11.179729 3.409988 8.888107 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078498 7.520845 8.394519 33 H 5.708884 5.020638 6.821938 6.255286 7.063190 34 H 7.066262 6.558308 8.293715 7.864157 8.652211 35 H 6.255158 4.669611 7.192839 5.859446 7.028247 36 H 7.706680 6.350805 8.763929 7.593278 8.719440 37 H 6.541389 5.516093 7.633002 6.770968 7.737933 38 H 6.935023 5.329340 7.797753 6.404653 7.571098 39 H 8.812797 7.054104 9.703373 8.131147 9.404831 40 H 11.149467 10.262015 12.389700 11.594140 12.599196 41 H 11.223874 9.516810 12.161593 10.598445 11.881934 42 H 9.152424 8.580908 10.278416 9.771229 10.565878 43 H 2.917166 4.325206 4.254201 5.325419 5.300664 44 H 9.583557 8.222436 10.304535 9.046183 10.061711 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382996 3.251867 0.000000 34 H 10.015407 2.606352 1.778875 0.000000 35 H 8.269186 3.059450 4.266358 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045556 2.473855 4.854833 4.877627 1.774130 38 H 8.740995 4.034335 2.601022 3.460933 3.492714 39 H 10.555329 4.319346 4.530198 4.581150 3.546233 40 H 13.958046 4.494156 6.149627 4.650795 6.438175 41 H 13.028381 5.806306 6.602088 6.116052 5.556432 42 H 11.840619 4.914939 3.580306 2.546705 6.846373 43 H 6.634976 5.143112 4.667214 5.397804 5.926900 44 H 11.045058 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844877 5.867799 7.051985 6.736338 46 H 4.596554 5.573830 4.583508 6.086258 3.783231 47 H 2.676188 8.956408 7.685618 9.113492 8.221666 48 H 2.676179 8.048934 6.776333 8.410613 6.060046 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412099 0.000000 40 H 4.931216 6.132752 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768497 2.498557 4.300578 42 H 6.420177 7.187039 4.508447 5.357777 4.701718 43 H 6.815417 5.592399 6.667602 8.347272 9.354873 44 H 7.266355 8.338940 3.662967 4.661074 7.154615 45 H 8.031803 6.782213 7.433303 9.307385 11.178173 46 H 5.500997 4.869512 4.466301 6.052973 9.516979 47 H 9.758074 8.562495 8.810632 10.753753 13.285681 48 H 7.826444 7.161921 6.521111 8.117838 11.943952 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485517 7.610388 0.000000 44 H 5.807097 4.167826 9.291368 0.000000 45 H 11.654801 9.148446 2.249658 10.009499 0.000000 46 H 8.508404 8.075668 4.798842 7.533094 4.298456 47 H 13.207269 11.061192 4.700572 11.198681 2.451503 48 H 10.550677 10.212836 6.348173 9.066669 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007628451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3643 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3444 3140. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000462 -0.000003128 -0.000002043 2 9 0.000000296 -0.000002326 -0.000000791 3 9 -0.000000168 0.000001411 -0.000000224 4 8 -0.000000201 0.000001482 0.000000623 5 7 0.000000056 -0.000001021 0.000002859 6 7 0.000000099 -0.000000222 -0.000001360 7 7 -0.000000222 0.000000381 0.000003818 8 7 -0.000000094 -0.000001078 0.000005191 9 7 -0.000000302 0.000002426 -0.000000016 10 6 -0.000000019 0.000000114 0.000000037 11 6 0.000000132 -0.000000416 -0.000001668 12 6 0.000000108 -0.000001334 0.000001311 13 6 -0.000000041 0.000000409 0.000000052 14 6 -0.000000029 0.000001103 -0.000002841 15 6 0.000000196 -0.000001070 -0.000001696 16 6 0.000000138 -0.000000773 -0.000000390 17 6 -0.000000275 0.000001992 0.000000304 18 6 0.000000225 -0.000001205 -0.000001483 19 6 0.000000067 -0.000000489 -0.000000499 20 6 -0.000000272 0.000002355 0.000000267 21 6 0.000000076 -0.000001912 0.000003884 22 6 0.000000394 -0.000002800 -0.000001884 23 6 -0.000000126 0.000001091 -0.000000143 24 6 0.000000073 -0.000000444 -0.000001162 25 6 -0.000000193 0.000000251 0.000005131 26 6 0.000000173 -0.000001356 -0.000001276 27 6 -0.000000131 0.000001210 -0.000000678 28 6 0.000000120 -0.000000634 -0.000000939 29 6 -0.000000272 0.000001974 -0.000000498 30 6 -0.000000149 0.000001024 -0.000000543 31 6 -0.000000093 0.000001849 -0.000000319 32 1 0.000000231 -0.000001345 -0.000002134 33 1 0.000000134 -0.000001502 0.000001438 34 1 0.000000264 -0.000002519 0.000000901 35 1 -0.000000153 0.000002071 -0.000002451 36 1 -0.000000082 0.000001576 -0.000002910 37 1 0.000000071 0.000000723 -0.000004099 38 1 -0.000000260 0.000001520 0.000001819 39 1 -0.000000383 0.000002952 0.000000654 40 1 0.000000207 -0.000001458 -0.000000820 41 1 -0.000000445 0.000003569 0.000000543 42 1 0.000000224 -0.000003052 0.000003452 43 1 0.000000519 -0.000003808 -0.000002017 44 1 -0.000000370 0.000001189 0.000006087 45 1 0.000000381 -0.000002636 -0.000001623 46 1 -0.000000204 0.000001930 -0.000000656 47 1 0.000000216 -0.000001332 -0.000001085 48 1 -0.000000379 0.000003258 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000020 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= -4.64D-11 DEPred=-1.60D-12 R= 2.91D+01 Trust test= 2.91D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-8.79164659D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930398D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 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0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D102 0.00232 -0.00000 0.00000 -0.00001 -0.00001 0.00231 D103 0.00038 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.13962 0.00000 0.00000 -0.00001 -0.00001 -3.13963 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14113 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D110 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D112 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.032371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714477 2.562693 2 9 0 -3.569192 -1.142801 1.731888 3 9 0 -7.010333 -1.112188 -1.438238 4 8 0 -0.873560 0.290312 -1.258461 5 7 0 -2.130743 2.040706 0.730791 6 7 0 1.550283 -1.017714 0.229848 7 7 0 -1.823403 2.743161 -0.382086 8 7 0 -3.484832 3.761537 0.751215 9 7 0 8.660995 0.929576 -1.670702 10 6 0 -1.561307 -0.209799 -0.138793 11 6 0 -0.886708 -1.562249 0.256162 12 6 0 -1.438164 0.801589 1.025655 13 6 0 -3.038210 -0.457594 -0.476241 14 6 0 -0.805298 -2.513665 -0.940760 15 6 0 0.478429 -1.383318 0.866196 16 6 0 -3.968980 -0.907507 0.461839 17 6 0 -3.519359 -0.242452 -1.770092 18 6 0 2.652173 -0.968540 1.055217 19 6 0 -5.304167 -1.134906 0.170747 20 6 0 -4.850995 -0.456582 -2.113604 21 6 0 -3.122188 2.659617 1.390348 22 6 0 2.404218 -1.316006 2.361007 23 6 0 -5.722410 -0.899785 -1.130753 24 6 0 3.948886 -0.565540 0.491425 25 6 0 -2.665738 3.762734 -0.326360 26 6 0 5.113794 -0.522363 1.273555 27 6 0 4.033903 -0.212436 -0.863974 28 6 0 6.325754 -0.139122 0.723663 29 6 0 5.240917 0.172434 -1.425763 30 6 0 6.396840 0.211530 -0.633229 31 6 0 7.644720 0.607269 -1.205072 32 1 0 -1.527020 -2.012005 1.020936 33 1 0 -0.380176 1.026620 1.182535 34 1 0 -1.859345 0.401258 1.947635 35 1 0 -0.152178 -2.100467 -1.710771 36 1 0 -1.796828 -2.677932 -1.370270 37 1 0 -0.403900 -3.479680 -0.623598 38 1 0 -1.072271 1.245573 -1.315140 39 1 0 -2.815619 0.095772 -2.522168 40 1 0 -5.989071 -1.482731 0.934795 41 1 0 -5.210866 -0.286075 -3.121976 42 1 0 -3.535584 2.282890 2.315581 43 1 0 3.087329 -1.361017 3.197080 44 1 0 -2.680045 4.529078 -1.089338 45 1 0 5.080858 -0.791265 2.324055 46 1 0 3.135483 -0.244216 -1.469753 47 1 0 7.219349 -0.109944 1.337889 48 1 0 5.294650 0.443536 -2.474835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.610991 4.273456 6.297563 0.000000 5 N 5.075886 3.634012 6.201276 2.932834 0.000000 6 N 2.562361 5.336740 8.722132 3.130657 4.811947 7 N 5.930633 4.755771 6.548543 2.772490 1.351441 8 N 7.156446 5.002135 6.401254 4.786120 2.189802 9 N 9.352683 12.862730 15.805485 9.564850 11.111408 10 C 3.861500 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090214 6.369641 2.392956 3.841117 12 C 3.672564 2.969966 6.386108 2.407773 1.449835 13 C 5.017650 2.372189 4.139045 2.420112 2.919234 14 C 3.916188 4.081841 6.380758 2.822743 5.029233 15 C 1.749954 4.146143 7.839992 3.023753 4.306977 16 C 5.229509 1.352117 3.591937 3.738426 3.484740 17 C 6.259406 3.616210 3.612958 2.746971 3.659983 18 C 2.538000 6.260482 9.980079 4.400979 5.660133 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405272 4.111171 2.355564 4.136315 4.661201 21 C 5.959244 3.843806 6.111062 4.205487 1.342025 22 C 1.711993 6.008945 10.154289 5.140490 5.872904 23 C 7.497789 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641562 11.141225 5.201017 6.619041 25 C 7.072766 5.396006 6.623944 4.017266 2.090255 26 C 4.702402 8.717182 12.437692 6.551333 7.703716 27 C 4.977180 8.087715 11.095697 4.948897 6.754465 28 C 6.077502 9.996692 13.545180 7.479530 8.732929 29 C 6.294683 9.450853 12.318422 6.117901 7.904590 30 C 6.767070 10.331979 13.496391 7.297661 8.827577 31 C 8.191641 11.723493 14.757421 8.524343 10.067869 32 H 2.767167 2.330543 6.076506 3.305045 4.107692 33 H 3.270956 3.895895 7.443247 2.596929 2.072903 34 H 3.416309 2.313923 6.347230 3.356059 2.059650 35 H 4.384988 4.944189 6.934353 2.537873 5.198582 36 H 4.784396 3.888610 5.443970 3.110530 5.176051 37 H 3.821433 4.585673 7.064957 3.851814 5.940625 38 H 5.208228 4.606877 6.390209 0.977354 2.436890 39 H 6.469713 4.494322 4.497744 2.325165 3.851437 40 H 6.938237 2.570356 2.609897 5.841447 5.229046 41 H 8.360960 5.195101 2.599138 4.755747 5.453887 42 H 5.866782 3.475224 6.139348 4.881651 2.131617 43 H 2.446110 6.819360 11.113544 6.186064 6.699446 44 H 8.005925 6.396882 7.120183 4.610762 3.131548 45 H 4.433122 8.677419 12.667073 7.032733 7.909851 46 H 4.909749 7.484024 10.182924 4.050036 6.147877 47 H 6.775520 10.845028 14.532557 8.508608 9.613432 48 H 7.118559 9.938847 12.446181 6.288869 8.243995 6 7 8 9 10 6 N 0.000000 7 N 5.089244 0.000000 8 N 6.961713 2.254287 0.000000 9 N 7.613557 10.717846 12.704598 0.000000 10 C 3.235833 2.974534 4.501507 10.399056 0.000000 11 C 2.497226 4.452113 5.944579 10.053887 1.562112 12 C 3.588035 2.428959 3.609079 10.453695 1.547259 13 C 4.676170 3.424829 4.416694 11.841553 1.535095 14 C 3.026047 5.383574 7.029996 10.099477 2.553919 15 C 1.299030 4.887173 6.495397 8.873541 2.558842 16 C 5.525236 4.317764 4.702989 12.939818 2.577683 17 C 5.504731 3.703607 4.731818 12.237016 2.548759 18 C 1.377612 5.989436 7.754281 6.865815 4.444633 19 C 6.855707 5.240300 5.255671 14.236530 3.867899 20 C 6.839810 4.733162 5.278836 13.590124 3.844844 21 C 6.058177 2.198941 1.324473 12.296605 3.606684 22 C 2.315172 6.471026 7.940641 7.774610 4.816439 23 C 7.399811 5.388303 5.502407 14.509323 4.332995 24 C 2.454827 6.710428 8.605304 5.395752 5.557513 25 C 6.398194 1.323693 1.353545 11.752827 4.127465 26 C 3.746106 7.844074 9.620864 4.833157 6.830036 27 C 2.830775 6.578435 8.656367 4.833733 5.642009 28 C 4.880666 8.714299 10.557628 3.511189 7.934391 29 C 4.216429 7.589632 9.682954 3.511438 6.933443 30 C 5.073959 8.604919 10.590878 2.591975 7.984616 31 C 6.468518 9.740878 11.732152 1.163403 9.303520 32 H 3.329299 4.966680 6.102422 10.940451 2.143384 33 H 2.968769 2.734493 4.159891 9.481200 2.160951 34 H 4.073062 3.303544 3.919835 11.137730 2.194402 35 H 2.799416 5.293309 7.178512 9.319592 2.833969 36 H 4.064463 5.510487 6.986903 11.066637 2.768337 37 H 3.257066 6.387258 7.988584 10.134608 3.502392 38 H 3.793052 1.917696 4.052203 9.744883 1.934180 39 H 5.279635 3.545858 4.959911 11.538323 2.710563 40 H 7.586505 6.078250 5.814401 15.074226 4.730544 41 H 7.581765 5.306428 5.862078 14.000448 4.714285 42 H 6.411732 3.228129 2.153186 12.902653 4.016866 43 H 3.359291 7.332802 8.684245 7.746475 5.836366 44 H 7.099495 2.103222 2.150451 11.912749 4.961055 45 H 4.111197 8.214876 9.827150 5.633538 7.107888 46 H 2.449449 5.890500 8.050299 5.652385 4.881851 47 H 5.847230 9.636902 11.397896 3.494361 8.904519 48 H 4.844672 7.767532 9.924507 3.495017 7.272419 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070684 0.000000 15 C 1.505907 2.910769 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815221 4.491029 17 C 3.574692 3.638350 1.397083 3.634876 4.922793 18 C 3.676229 4.457027 5.914972 4.280824 2.221021 19 C 4.438903 4.407591 2.451919 4.834898 5.829560 20 C 4.749091 4.804722 2.442775 4.687730 6.175824 21 C 4.909980 2.534010 3.634310 6.129020 5.439164 22 C 3.914231 4.585987 6.197328 4.757841 2.438782 23 C 5.074091 5.089159 2.798008 5.178677 6.532382 24 C 4.942848 5.583436 7.054611 5.333724 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174341 6.688981 8.337935 6.626019 4.732209 27 C 5.223899 5.877284 7.086976 5.359051 4.123816 28 C 7.366374 7.826530 9.445900 7.698096 5.979930 29 C 6.586789 7.142507 8.357181 6.633783 5.509513 30 C 7.548999 8.030402 9.460050 7.706625 6.310263 31 C 8.923412 9.354822 10.760582 9.011820 7.720643 32 H 1.094147 2.815001 2.634658 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150028 2.577804 34 H 2.768115 1.089819 2.828873 4.236817 3.133593 35 H 2.167495 4.190909 3.542919 1.090969 2.748222 36 H 2.172176 4.239831 2.696334 1.092974 3.443051 37 H 2.164168 4.703085 4.011771 1.093114 2.718956 38 H 3.222931 2.410460 2.733029 3.787255 3.751528 39 H 3.766809 3.870738 2.131099 3.653957 4.951714 40 H 5.147910 5.092851 3.427756 5.608211 6.468628 41 H 5.633718 5.711317 3.427793 5.397118 7.034027 42 H 5.103219 2.873557 3.943589 6.408210 5.626197 43 H 4.947976 5.465532 7.199423 5.796798 3.498554 44 H 6.490816 4.462021 5.036970 7.289512 6.982585 45 H 6.362582 6.835253 8.594897 6.947843 4.863973 46 H 4.570997 5.314039 6.256763 4.578208 3.716739 47 H 8.305870 8.710965 10.422544 8.681306 6.876335 48 H 7.049164 7.596870 8.616436 6.950381 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647969 6.826228 0.000000 19 C 1.385340 2.783679 8.007079 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782005 4.309075 6.827817 4.543882 4.997714 22 C 6.662685 7.301182 1.373790 8.015562 8.567314 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925303 7.809835 1.470284 9.276098 9.178014 25 C 4.912316 4.342181 7.250785 5.585275 5.076633 26 C 9.127103 9.158246 2.511239 10.494061 10.524932 27 C 8.141686 7.607478 2.482774 9.440400 8.975667 28 C 10.326690 10.156562 3.780616 11.685562 11.535622 29 C 9.463166 8.776852 3.762802 10.745081 10.134864 30 C 10.483399 9.991474 4.273868 11.805627 11.364492 31 C 11.830096 11.210617 5.702421 13.137798 12.573786 32 H 2.737822 3.858830 4.307627 3.969755 4.826333 33 H 4.140020 4.492551 3.632081 5.471892 5.749142 34 H 2.893271 4.122075 4.798599 4.169404 5.116593 35 H 4.550973 3.846251 4.098333 5.569147 4.994348 36 H 3.348025 3.009740 5.347768 4.130023 3.849010 37 H 4.528139 4.636829 4.296956 5.490134 5.579955 38 H 4.022975 2.899903 4.938863 5.077744 4.220619 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657367 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715215 4.803158 7.102721 4.405624 5.371470 43 H 7.581472 8.341002 2.220580 8.923397 9.593662 44 H 5.798617 4.892379 7.953331 6.368245 5.533439 45 H 9.240181 9.540805 2.745885 10.611483 10.883314 46 H 7.392185 6.661616 2.670900 8.643625 8.015202 47 H 11.250879 11.180203 4.655769 12.619477 12.558907 48 H 9.811433 8.868709 4.630110 11.037459 10.191899 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078036 8.854813 0.000000 24 C 7.823669 2.538608 9.812092 0.000000 25 C 2.091004 7.662898 5.632883 7.947074 0.000000 26 C 8.830065 3.025594 11.106146 1.403782 9.024573 27 C 8.033698 3.778127 9.784134 1.403217 7.808726 28 C 9.876286 4.409580 12.213752 2.425958 9.857686 29 C 9.168320 4.960034 11.019583 2.426842 8.752950 30 C 10.034934 5.219180 12.180262 2.803777 9.738355 31 C 11.263865 6.624105 13.452022 4.232349 10.818255 32 H 4.950260 4.211276 4.844388 5.688426 6.038169 33 H 3.198202 3.824859 6.132031 4.664052 3.871289 34 H 2.646796 4.614959 5.108078 6.065541 4.137734 35 H 6.410639 4.871336 5.727612 4.901469 6.527764 36 H 6.153619 5.781527 4.316175 6.398542 6.582319 37 H 7.009710 4.634099 5.932927 5.355579 7.593209 38 H 3.677138 5.671130 5.124485 5.635230 3.138937 39 H 4.687757 7.285960 3.372922 7.434891 4.276756 40 H 5.058221 8.515233 2.162735 9.990036 6.336399 41 H 5.779338 9.439988 2.145526 9.850676 5.539494 42 H 1.081145 6.945169 5.175794 8.213305 3.150622 43 H 7.614977 1.080595 9.826208 2.948836 8.471436 44 H 3.136752 8.480544 6.223363 8.508623 1.081491 45 H 8.948205 2.727841 11.342754 2.165836 9.368744 46 H 7.467990 4.044527 8.888586 2.147345 7.142630 47 H 10.706101 5.068218 13.198756 3.408811 10.746269 48 H 9.523331 5.902199 11.179744 3.409988 8.888240 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810526 6.141271 8.078498 7.520843 8.394518 33 H 5.708883 5.020713 6.821951 6.255361 7.063237 34 H 7.066267 6.558364 8.293731 7.864216 8.652251 35 H 6.255164 4.669583 7.192841 5.859418 7.028234 36 H 7.706685 6.350782 8.763929 7.593255 8.719428 37 H 6.541396 5.516045 7.633000 6.770920 7.737906 38 H 6.935008 5.329386 7.797748 6.404702 7.571120 39 H 8.812786 7.054116 9.703365 8.131159 9.404833 40 H 11.149470 10.262029 12.389705 11.594155 12.599207 41 H 11.223865 9.516814 12.161585 10.598450 11.881932 42 H 9.152432 8.580988 10.278440 9.771317 10.565939 43 H 2.917165 4.325206 4.254201 5.325420 5.300665 44 H 9.583541 8.222521 10.304537 9.046279 10.061765 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383047 3.251862 0.000000 34 H 10.015451 2.606347 1.778875 0.000000 35 H 8.269171 3.059450 4.266365 4.749418 0.000000 36 H 9.998134 2.496822 4.716717 4.527009 1.776029 37 H 9.045526 2.473856 4.854835 4.877626 1.774130 38 H 8.741023 4.034335 2.601021 3.460932 3.492717 39 H 10.555333 4.319352 4.530197 4.581149 3.546230 40 H 13.958059 4.494157 6.149628 4.650796 6.438162 41 H 13.028380 5.806313 6.602087 6.116051 5.556423 42 H 11.840688 4.914932 3.580308 2.546704 6.846368 43 H 6.634977 5.143113 4.667204 5.397806 5.926904 44 H 11.045124 6.969109 4.766342 5.189957 7.122300 45 H 4.580832 6.844880 5.867765 7.051966 6.736357 46 H 4.596554 5.573827 4.583613 6.086335 3.783183 47 H 2.676188 8.956409 7.685615 9.113495 8.221674 48 H 2.676180 8.048931 6.776429 8.410688 6.060007 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990227 4.822132 0.000000 39 H 3.171473 4.712199 2.412099 0.000000 40 H 4.931200 6.132743 6.056465 4.951067 0.000000 41 H 4.521627 6.288714 4.768498 2.498557 4.300578 42 H 6.420165 7.187032 4.508444 5.357765 4.701709 43 H 6.815419 5.592405 6.667586 8.347265 9.354880 44 H 7.266360 8.338942 3.662968 4.661071 7.154622 45 H 8.031819 6.782242 7.433266 9.307366 11.178171 46 H 5.500960 4.869439 4.466381 6.052998 9.516998 47 H 9.758080 8.562503 8.810615 10.753740 13.285684 48 H 7.826410 7.161855 6.521184 8.117859 11.943971 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.485514 7.610392 0.000000 44 H 5.807097 4.167826 9.291351 0.000000 45 H 11.654787 9.148419 2.249656 10.009441 0.000000 46 H 8.508415 8.075775 4.798843 7.533221 4.298456 47 H 13.207257 11.061198 4.700571 11.198658 2.451502 48 H 10.550687 10.212950 6.348174 9.066809 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741284 0.0622979 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3000123118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2882 1265. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000391 -0.000003103 -0.000002211 2 9 0.000000318 -0.000002309 -0.000000733 3 9 -0.000000161 0.000001418 -0.000000210 4 8 -0.000000207 0.000001495 0.000000579 5 7 0.000000030 -0.000000999 0.000002977 6 7 0.000000036 -0.000000285 -0.000001313 7 7 -0.000000123 0.000000243 0.000003674 8 7 0.000000048 -0.000001151 0.000005219 9 7 -0.000000338 0.000002425 0.000000002 10 6 0.000000024 -0.000000001 0.000000169 11 6 0.000000100 -0.000000342 -0.000001672 12 6 0.000000104 -0.000001309 0.000001277 13 6 -0.000000076 0.000000444 -0.000000102 14 6 -0.000000031 0.000001060 -0.000002880 15 6 0.000000211 -0.000001078 -0.000001608 16 6 0.000000069 -0.000000805 -0.000000380 17 6 -0.000000233 0.000001988 0.000000357 18 6 0.000000118 -0.000001142 -0.000001456 19 6 0.000000072 -0.000000465 -0.000000525 20 6 -0.000000350 0.000002319 0.000000296 21 6 0.000000046 -0.000001843 0.000003802 22 6 0.000000495 -0.000002867 -0.000001812 23 6 -0.000000082 0.000001122 -0.000000161 24 6 0.000000162 -0.000000449 -0.000001135 25 6 -0.000000357 0.000000288 0.000005269 26 6 0.000000291 -0.000001338 -0.000001322 27 6 -0.000000121 0.000001248 -0.000000824 28 6 0.000000044 -0.000000628 -0.000001028 29 6 -0.000000178 0.000001971 -0.000000365 30 6 -0.000000067 0.000001069 -0.000000579 31 6 -0.000000244 0.000001797 -0.000000256 32 1 0.000000265 -0.000001372 -0.000002123 33 1 0.000000108 -0.000001482 0.000001426 34 1 0.000000254 -0.000002500 0.000000879 35 1 -0.000000159 0.000002078 -0.000002430 36 1 -0.000000081 0.000001573 -0.000002915 37 1 0.000000065 0.000000726 -0.000004109 38 1 -0.000000236 0.000001590 0.000001777 39 1 -0.000000361 0.000002932 0.000000653 40 1 0.000000214 -0.000001449 -0.000000818 41 1 -0.000000450 0.000003570 0.000000525 42 1 0.000000220 -0.000003016 0.000003466 43 1 0.000000592 -0.000003800 -0.000002006 44 1 -0.000000369 0.000001176 0.000006065 45 1 0.000000341 -0.000002685 -0.000001575 46 1 -0.000000196 0.000001944 -0.000000640 47 1 0.000000196 -0.000001340 -0.000001087 48 1 -0.000000395 0.000003280 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000035 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= 2.96D-11 DEPred=-5.03D-12 R=-5.87D+00 Trust test=-5.87D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.35095878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14797 0.85203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 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1.92709 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21202 -0.00000 -0.00000 0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25474 -0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 -0.00000 0.00000 2.12925 A63 2.12546 -0.00000 -0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 -0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07394 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0.00000 0.00000 -0.72532 D7 1.39714 -0.00000 -0.00000 0.00000 0.00000 1.39714 D8 3.11390 -0.00000 0.00000 -0.00000 0.00000 3.11390 D9 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 -0.00000 0.00000 -0.98135 D11 1.10578 0.00000 0.00000 -0.00000 0.00000 1.10578 D12 -3.11958 0.00000 0.00000 -0.00000 0.00000 -3.11958 D13 2.12753 0.00000 0.00001 -0.00000 0.00000 2.12754 D14 -2.06852 0.00000 0.00001 -0.00000 0.00000 -2.06851 D15 -0.01069 0.00000 0.00001 -0.00000 0.00000 -0.01069 D16 -0.00375 -0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 -0.00000 -0.00000 0.00000 -0.00000 -3.11536 D19 0.03307 0.00000 -0.00000 0.00000 -0.00000 0.03307 D20 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 0.00000 0.00000 -3.12054 D22 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 0.00000 0.00000 -0.00000 0.00000 -3.13698 D24 0.00593 0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 0.00000 -0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D30 -0.92420 0.00000 0.00001 -0.00000 0.00000 -0.92420 D31 1.24685 0.00000 0.00001 -0.00001 0.00000 1.24685 D32 -2.98857 0.00000 0.00001 -0.00000 0.00000 -2.98857 D33 -2.99431 0.00000 0.00001 -0.00000 0.00000 -2.99431 D34 -0.82326 0.00000 0.00001 -0.00001 0.00000 -0.82326 D35 1.22450 0.00000 0.00001 -0.00000 0.00000 1.22450 D36 1.17200 0.00000 0.00001 -0.00000 0.00000 1.17200 D37 -2.94013 0.00000 0.00001 -0.00000 0.00000 -2.94013 D38 -0.89237 0.00000 0.00001 -0.00000 0.00000 -0.89237 D39 1.15754 -0.00000 -0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 -0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 -0.00000 -0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 0.00000 0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 0.00000 -0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 -0.00000 0.00000 0.04731 D50 1.12369 0.00000 0.00000 -0.00000 0.00000 1.12369 D51 -2.01290 0.00000 0.00000 -0.00000 0.00000 -2.01290 D52 -0.98915 -0.00000 0.00000 -0.00000 0.00000 -0.98915 D53 2.15744 -0.00000 0.00000 -0.00000 0.00000 2.15744 D54 1.12784 0.00000 0.00000 -0.00000 0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 0.00000 -3.06328 D57 -1.07246 -0.00000 0.00000 -0.00000 0.00000 -1.07246 D58 3.10748 -0.00000 0.00000 -0.00000 0.00000 3.10748 D59 1.01961 -0.00000 0.00000 -0.00000 0.00000 1.01961 D60 -3.11781 0.00000 0.00000 -0.00000 0.00000 -3.11781 D61 1.06213 0.00000 0.00000 -0.00000 0.00000 1.06213 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92767 0.00000 0.00002 -0.00001 0.00001 1.92768 D64 -1.24525 0.00000 0.00001 -0.00001 0.00001 -1.24524 D65 -2.17227 0.00000 0.00002 -0.00001 0.00001 -2.17226 D66 0.93800 0.00000 0.00002 -0.00001 0.00001 0.93800 D67 -0.11005 0.00000 0.00002 -0.00001 0.00001 -0.11004 D68 3.00022 0.00000 0.00001 -0.00001 0.00001 3.00022 D69 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D86 3.13893 -0.00000 0.00000 0.00000 0.00001 3.13894 D87 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11826 0.00000 0.00004 0.00000 0.00004 -3.11822 D90 0.02368 0.00000 0.00004 0.00000 0.00004 0.02372 D91 0.02241 0.00000 0.00004 0.00000 0.00004 0.02245 D92 -3.11884 0.00000 0.00004 0.00000 0.00004 -3.11879 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D102 0.00231 0.00000 0.00001 -0.00000 0.00001 0.00232 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 -3.13963 0.00000 0.00001 0.00000 0.00001 -3.13962 D105 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13966 0.00000 -0.00000 -0.00000 -0.00000 3.13966 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.591671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714481 2.562698 2 9 0 -3.569191 -1.142789 1.731894 3 9 0 -7.010335 -1.112189 -1.438230 4 8 0 -0.873559 0.290300 -1.258466 5 7 0 -2.130736 2.040708 0.730777 6 7 0 1.550282 -1.017716 0.229853 7 7 0 -1.823396 2.743155 -0.382105 8 7 0 -3.484821 3.761543 0.751193 9 7 0 8.660985 0.929602 -1.670697 10 6 0 -1.561305 -0.209803 -0.138794 11 6 0 -0.886710 -1.562253 0.256168 12 6 0 -1.438160 0.801592 1.025648 13 6 0 -3.038210 -0.457597 -0.476239 14 6 0 -0.805301 -2.513675 -0.940750 15 6 0 0.478427 -1.383321 0.866202 16 6 0 -3.968980 -0.907503 0.461843 17 6 0 -3.519359 -0.242462 -1.770091 18 6 0 2.652172 -0.968543 1.055221 19 6 0 -5.304167 -1.134901 0.170754 20 6 0 -4.850995 -0.456591 -2.113602 21 6 0 -3.122179 2.659626 1.390332 22 6 0 2.404219 -1.316011 2.361010 23 6 0 -5.722411 -0.899787 -1.130747 24 6 0 3.948884 -0.565541 0.491428 25 6 0 -2.665729 3.762730 -0.326384 26 6 0 5.113803 -0.522412 1.273545 27 6 0 4.033889 -0.212384 -0.863958 28 6 0 6.325761 -0.139164 0.723654 29 6 0 5.240900 0.172493 -1.425746 30 6 0 6.396834 0.211542 -0.633225 31 6 0 7.644712 0.607289 -1.205067 32 1 0 -1.527023 -2.012003 1.020944 33 1 0 -0.380171 1.026621 1.182526 34 1 0 -1.859341 0.401266 1.947630 35 1 0 -0.152180 -2.100481 -1.710762 36 1 0 -1.796831 -2.677942 -1.370259 37 1 0 -0.403904 -3.479689 -0.623583 38 1 0 -1.072268 1.245561 -1.315150 39 1 0 -2.815619 0.095756 -2.522171 40 1 0 -5.989072 -1.482720 0.934804 41 1 0 -5.210867 -0.286090 -3.121974 42 1 0 -3.535574 2.282906 2.315567 43 1 0 3.087329 -1.361019 3.197084 44 1 0 -2.680035 4.529070 -1.089367 45 1 0 5.080877 -0.791359 2.324034 46 1 0 3.135460 -0.244128 -1.469726 47 1 0 7.219363 -0.110023 1.337869 48 1 0 5.294624 0.443637 -2.474808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.610995 4.273456 6.297563 0.000000 5 N 5.075894 3.634012 6.201277 2.932833 0.000000 6 N 2.562361 5.336738 8.722131 3.130655 4.811941 7 N 5.930640 4.755770 6.548542 2.772489 1.351441 8 N 7.156454 5.002136 6.401256 4.786120 2.189802 9 N 9.352683 12.862723 15.805481 9.564841 11.111385 10 C 3.861503 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090214 6.369641 2.392956 3.841117 12 C 3.672571 2.969965 6.386108 2.407773 1.449835 13 C 5.017652 2.372189 4.139045 2.420112 2.919234 14 C 3.916185 4.081843 6.380759 2.822742 5.029233 15 C 1.749954 4.146142 7.839992 3.023754 4.306977 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259407 3.616210 3.612958 2.746971 3.659984 18 C 2.538000 6.260480 9.980079 4.400979 5.660130 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661202 21 C 5.959252 3.843806 6.111064 4.205488 1.342025 22 C 1.711993 6.008945 10.154289 5.140493 5.872908 23 C 7.497790 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641559 11.141224 5.201014 6.619033 25 C 7.072773 5.396006 6.623945 4.017266 2.090255 26 C 4.702402 8.717186 12.437695 6.551342 7.703735 27 C 4.977179 8.087702 11.095689 4.948876 6.754422 28 C 6.077502 9.996694 13.545182 7.479535 8.732940 29 C 6.294682 9.450840 12.318414 6.117882 7.904546 30 C 6.767070 10.331973 13.496387 7.297654 8.827560 31 C 8.191640 11.723487 14.757417 8.524334 10.067848 32 H 2.767167 2.330544 6.076505 3.305045 4.107693 33 H 3.270964 3.895895 7.443247 2.596929 2.072903 34 H 3.416315 2.313922 6.347230 3.356059 2.059650 35 H 4.384986 4.944190 6.934355 2.537872 5.198581 36 H 4.784394 3.888613 5.443971 3.110528 5.176051 37 H 3.821428 4.585675 7.064958 3.851813 5.940625 38 H 5.208233 4.606877 6.390209 0.977354 2.436889 39 H 6.469715 4.494322 4.497744 2.325165 3.851437 40 H 6.938237 2.570356 2.609897 5.841447 5.229046 41 H 8.360961 5.195101 2.599138 4.755747 5.453887 42 H 5.866790 3.475226 6.139351 4.881651 2.131617 43 H 2.446110 6.819360 11.113544 6.186067 6.699450 44 H 8.005933 6.396882 7.120183 4.610761 3.131548 45 H 4.433122 8.677431 12.667081 7.032752 7.909895 46 H 4.909748 7.484004 10.182911 4.049998 6.147806 47 H 6.775521 10.845034 14.532562 8.508620 9.613458 48 H 7.118558 9.938829 12.446168 6.288838 8.243931 6 7 8 9 10 6 N 0.000000 7 N 5.089238 0.000000 8 N 6.961707 2.254286 0.000000 9 N 7.613556 10.717821 12.704567 0.000000 10 C 3.235830 2.974534 4.501508 10.399048 0.000000 11 C 2.497226 4.452113 5.944579 10.053886 1.562112 12 C 3.588029 2.428959 3.609079 10.453679 1.547259 13 C 4.676169 3.424828 4.416695 11.841546 1.535095 14 C 3.026049 5.383573 7.029996 10.099483 2.553919 15 C 1.299030 4.887173 6.495397 8.873540 2.558842 16 C 5.525235 4.317763 4.702991 12.939811 2.577683 17 C 5.504730 3.703607 4.731820 12.237009 2.548759 18 C 1.377612 5.989434 7.754278 6.865815 4.444632 19 C 6.855705 5.240299 5.255672 14.236523 3.867899 20 C 6.839809 4.733161 5.278838 13.590118 3.844845 21 C 6.058171 2.198942 1.324473 12.296578 3.606685 22 C 2.315172 6.471030 7.940645 7.774610 4.816441 23 C 7.399811 5.388302 5.502408 14.509317 4.332995 24 C 2.454827 6.710420 8.605294 5.395752 5.557510 25 C 6.398188 1.323693 1.353545 11.752797 4.127464 26 C 3.746105 7.844095 9.620886 4.833157 6.830044 27 C 2.830775 6.578388 8.656316 4.833733 5.641992 28 C 4.880665 8.714311 10.557640 3.511189 7.934395 29 C 4.216429 7.589584 9.682900 3.511438 6.933426 30 C 5.073958 8.604900 10.590855 2.591975 7.984609 31 C 6.468517 9.740855 11.732125 1.163403 9.303512 32 H 3.329299 4.966680 6.102423 10.940451 2.143384 33 H 2.968762 2.734494 4.159891 9.481181 2.160951 34 H 4.073058 3.303544 3.919835 11.137715 2.194402 35 H 2.799418 5.293307 7.178512 9.319597 2.833969 36 H 4.064464 5.510485 6.986904 11.066642 2.768337 37 H 3.257070 6.387257 7.988585 10.134619 3.502392 38 H 3.793049 1.917695 4.052203 9.744868 1.934180 39 H 5.279634 3.545858 4.959912 11.538316 2.710563 40 H 7.586504 6.078250 5.814402 15.074220 4.730544 41 H 7.581764 5.306427 5.862081 14.000443 4.714285 42 H 6.411727 3.228129 2.153186 12.902627 4.016868 43 H 3.359291 7.332807 8.684249 7.746475 5.836368 44 H 7.099489 2.103222 2.150451 11.912718 4.961054 45 H 4.111196 8.214923 9.827203 5.633539 7.107905 46 H 2.449449 5.890419 8.050217 5.652385 4.881820 47 H 5.847229 9.636931 11.397928 3.494361 8.904529 48 H 4.844672 7.767458 9.924426 3.495017 7.272394 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910769 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815222 4.491029 17 C 3.574691 3.638351 1.397083 3.634876 4.922794 18 C 3.676229 4.457025 5.914971 4.280824 2.221021 19 C 4.438903 4.407591 2.451919 4.834900 5.829559 20 C 4.749090 4.804722 2.442775 4.687730 6.175824 21 C 4.909981 2.534010 3.634311 6.129021 5.439163 22 C 3.914231 4.585990 6.197329 4.757840 2.438782 23 C 5.074091 5.089159 2.798008 5.178678 6.532381 24 C 4.942848 5.583429 7.054609 5.333726 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174340 6.688995 8.337941 6.626011 4.732209 27 C 5.223899 5.877251 7.086962 5.359067 4.123815 28 C 7.366373 7.826537 9.445903 7.698090 5.979929 29 C 6.586788 7.142475 8.357167 6.633797 5.509513 30 C 7.548998 8.030389 9.460045 7.706629 6.310262 31 C 8.923411 9.354807 10.760576 9.011826 7.720642 32 H 1.094147 2.815002 2.634658 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150027 2.577804 34 H 2.768115 1.089819 2.828873 4.236817 3.133592 35 H 2.167495 4.190908 3.542920 1.090969 2.748222 36 H 2.172176 4.239831 2.696335 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718956 38 H 3.222931 2.410460 2.733029 3.787254 3.751529 39 H 3.766809 3.870738 2.131099 3.653956 4.951714 40 H 5.147910 5.092851 3.427756 5.608213 6.468627 41 H 5.633718 5.711317 3.427793 5.397118 7.034027 42 H 5.103220 2.873557 3.943592 6.408212 5.626197 43 H 4.947976 5.465535 7.199424 5.796797 3.498554 44 H 6.490816 4.462021 5.036970 7.289510 6.982585 45 H 6.362580 6.835286 8.594911 6.947825 4.863973 46 H 4.570997 5.313984 6.256739 4.578237 3.716738 47 H 8.305869 8.710983 10.422552 8.681295 6.876334 48 H 7.049164 7.596822 8.616416 6.950404 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647968 6.826228 0.000000 19 C 1.385340 2.783679 8.007078 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782007 4.309077 6.827814 4.543884 4.997716 22 C 6.662686 7.301184 1.373790 8.015562 8.567315 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925300 7.809834 1.470284 9.276096 9.178013 25 C 4.912316 4.342182 7.250783 5.585275 5.076634 26 C 9.127108 9.158252 2.511239 10.494065 10.524937 27 C 8.141674 7.607466 2.482774 9.440390 8.975657 28 C 10.326693 10.156565 3.780616 11.685565 11.535626 29 C 9.463154 8.776839 3.762802 10.745071 10.134853 30 C 10.483394 9.991470 4.273868 11.805623 11.364488 31 C 11.830090 11.210611 5.702421 13.137792 12.573781 32 H 2.737822 3.858829 4.307627 3.969755 4.826332 33 H 4.140020 4.492551 3.632078 5.471891 5.749143 34 H 2.893271 4.122075 4.798596 4.169404 5.116593 35 H 4.550975 3.846251 4.098334 5.569149 4.994349 36 H 3.348027 3.009739 5.347768 4.130025 3.849010 37 H 4.528140 4.636828 4.296957 5.490135 5.579955 38 H 4.022975 2.899903 4.938863 5.077744 4.220620 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657366 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715218 4.803161 7.102718 4.405627 5.371473 43 H 7.581472 8.341003 2.220580 8.923397 9.593663 44 H 5.798617 4.892378 7.953329 6.368245 5.533439 45 H 9.240192 9.540818 2.745885 10.611492 10.883325 46 H 7.392165 6.661594 2.670900 8.643608 8.015185 47 H 11.250885 11.180211 4.655768 12.619483 12.558914 48 H 9.811415 8.868690 4.630110 11.037444 10.191883 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078038 8.854814 0.000000 24 C 7.823660 2.538608 9.812090 0.000000 25 C 2.091004 7.662902 5.632883 7.947065 0.000000 26 C 8.830085 3.025595 11.106150 1.403782 9.024596 27 C 8.033652 3.778126 9.784124 1.403217 7.808675 28 C 9.876297 4.409580 12.213754 2.425958 9.857699 29 C 9.168273 4.960033 11.019574 2.426841 8.752896 30 C 10.034914 5.219180 12.180258 2.803777 9.738333 31 C 11.263841 6.624105 13.452017 4.232348 10.818229 32 H 4.950262 4.211276 4.844387 5.688426 6.038170 33 H 3.198202 3.824863 6.132031 4.664045 3.871289 34 H 2.646796 4.614961 5.108078 6.065535 4.137734 35 H 6.410639 4.871334 5.727613 4.901470 6.527762 36 H 6.153620 5.781526 4.316177 6.398543 6.582319 37 H 7.009711 4.634097 5.932927 5.355583 7.593208 38 H 3.677138 5.671134 5.124486 5.635226 3.138936 39 H 4.687759 7.285962 3.372922 7.434890 4.276757 40 H 5.058222 8.515233 2.162735 9.990033 6.336399 41 H 5.779340 9.439989 2.145526 9.850675 5.539495 42 H 1.081145 6.945172 5.175797 8.213297 3.150622 43 H 7.614981 1.080595 9.826209 2.948836 8.471441 44 H 3.136753 8.480549 6.223363 8.508615 1.081491 45 H 8.948252 2.727842 11.342764 2.165836 9.368796 46 H 7.467916 4.044526 8.888570 2.147345 7.142544 47 H 10.706129 5.068219 13.198762 3.408811 10.746302 48 H 9.523260 5.902198 11.179729 3.409988 8.888157 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141272 8.078497 7.520844 8.394518 33 H 5.708900 5.020673 6.821960 6.255323 7.063222 34 H 7.066280 6.558335 8.293737 7.864187 8.652239 35 H 6.255155 4.669600 7.192834 5.859434 7.028238 36 H 7.706677 6.350796 8.763924 7.593268 8.719431 37 H 6.541381 5.516073 7.632990 6.770946 7.737914 38 H 6.935022 5.329354 7.797756 6.404670 7.571109 39 H 8.812793 7.054103 9.703369 8.131146 9.404829 40 H 11.149474 10.262020 12.389707 11.594145 12.599203 41 H 11.223870 9.516805 12.161588 10.598440 11.881929 42 H 9.152450 8.580946 10.278450 9.771273 10.565920 43 H 2.917166 4.325206 4.254201 5.325419 5.300664 44 H 9.583565 8.222467 10.304552 9.046222 10.061742 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383030 3.251863 0.000000 34 H 10.015437 2.606349 1.778875 0.000000 35 H 8.269176 3.059450 4.266364 4.749418 0.000000 36 H 9.998138 2.496822 4.716717 4.527010 1.776029 37 H 9.045537 2.473856 4.854834 4.877627 1.774130 38 H 8.741009 4.034335 2.601021 3.460932 3.492716 39 H 10.555327 4.319351 4.530197 4.581149 3.546230 40 H 13.958053 4.494157 6.149628 4.650795 6.438164 41 H 13.028376 5.806312 6.602087 6.116051 5.556424 42 H 11.840665 4.914934 3.580308 2.546704 6.846369 43 H 6.634976 5.143113 4.667208 5.397808 5.926903 44 H 11.045096 6.969109 4.766342 5.189957 7.122298 45 H 4.580832 6.844877 5.867805 7.051997 6.736339 46 H 4.596554 5.573829 4.583547 6.086288 3.783216 47 H 2.676188 8.956408 7.685637 9.113512 8.221662 48 H 2.676179 8.048933 6.776376 8.410647 6.060031 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990226 4.822132 0.000000 39 H 3.171471 4.712198 2.412099 0.000000 40 H 4.931202 6.132745 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420168 7.187034 4.508444 5.357767 4.701712 43 H 6.815419 5.592403 6.667590 8.347267 9.354880 44 H 7.266359 8.338941 3.662967 4.661071 7.154622 45 H 8.031803 6.782210 7.433295 9.307379 11.178180 46 H 5.500985 4.869488 4.466323 6.052974 9.516983 47 H 9.758070 8.562485 8.810633 10.753749 13.285689 48 H 7.826431 7.161895 6.521135 8.117838 11.943957 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485515 7.610395 0.000000 44 H 5.807097 4.167826 9.291356 0.000000 45 H 11.654797 9.148464 2.249658 10.009496 0.000000 46 H 8.508400 8.075707 4.798842 7.533132 4.298456 47 H 13.207264 11.061224 4.700572 11.198693 2.451503 48 H 10.550672 10.212885 6.348173 9.066719 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741282 0.0622980 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3003301053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000460 -0.000003170 -0.000002139 2 9 0.000000318 -0.000002315 -0.000000732 3 9 -0.000000160 0.000001416 -0.000000212 4 8 -0.000000198 0.000001463 0.000000586 5 7 -0.000000144 -0.000000971 0.000003110 6 7 0.000000118 -0.000000265 -0.000001382 7 7 -0.000000053 0.000000424 0.000003562 8 7 -0.000000004 -0.000001267 0.000005397 9 7 -0.000000251 0.000002438 -0.000000040 10 6 -0.000000009 0.000000017 0.000000092 11 6 0.000000045 -0.000000349 -0.000001712 12 6 0.000000144 -0.000001439 0.000001315 13 6 -0.000000070 0.000000439 -0.000000046 14 6 -0.000000019 0.000001081 -0.000002871 15 6 0.000000182 -0.000001038 -0.000001599 16 6 0.000000094 -0.000000778 -0.000000442 17 6 -0.000000214 0.000001983 0.000000384 18 6 0.000000129 -0.000001194 -0.000001450 19 6 0.000000094 -0.000000480 -0.000000483 20 6 -0.000000304 0.000002343 0.000000268 21 6 -0.000000008 -0.000001799 0.000003861 22 6 0.000000419 -0.000002816 -0.000001814 23 6 -0.000000139 0.000001104 -0.000000148 24 6 0.000000114 -0.000000441 -0.000001183 25 6 -0.000000251 0.000000240 0.000005107 26 6 0.000000266 -0.000001337 -0.000001263 27 6 -0.000000066 0.000001249 -0.000000844 28 6 0.000000125 -0.000000564 -0.000001135 29 6 -0.000000081 0.000001954 -0.000000324 30 6 -0.000000009 0.000001101 -0.000000672 31 6 -0.000000513 0.000001720 -0.000000120 32 1 0.000000256 -0.000001357 -0.000002119 33 1 0.000000134 -0.000001477 0.000001430 34 1 0.000000262 -0.000002490 0.000000875 35 1 -0.000000161 0.000002072 -0.000002431 36 1 -0.000000068 0.000001577 -0.000002904 37 1 0.000000067 0.000000726 -0.000004102 38 1 -0.000000255 0.000001576 0.000001793 39 1 -0.000000375 0.000002940 0.000000649 40 1 0.000000205 -0.000001452 -0.000000825 41 1 -0.000000456 0.000003572 0.000000520 42 1 0.000000272 -0.000002999 0.000003370 43 1 0.000000545 -0.000003807 -0.000002012 44 1 -0.000000370 0.000001184 0.000006069 45 1 0.000000370 -0.000002638 -0.000001573 46 1 -0.000000208 0.000001909 -0.000000636 47 1 0.000000174 -0.000001325 -0.000001069 48 1 -0.000000406 0.000003241 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000039 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 2.77D-11 DEPred=-1.59D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.90857671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50392 0.49608 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 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 0.00000 1.89054 A36 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-0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.371073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714498 2.562689 2 9 0 -3.569187 -1.142785 1.731896 3 9 0 -7.010341 -1.112179 -1.438216 4 8 0 -0.873562 0.290296 -1.258473 5 7 0 -2.130729 2.040706 0.730775 6 7 0 1.550280 -1.017719 0.229849 7 7 0 -1.823395 2.743151 -0.382109 8 7 0 -3.484809 3.761544 0.751200 9 7 0 8.660984 0.929615 -1.670684 10 6 0 -1.561305 -0.209806 -0.138799 11 6 0 -0.886711 -1.562257 0.256160 12 6 0 -1.438154 0.801588 1.025643 13 6 0 -3.038211 -0.457597 -0.476240 14 6 0 -0.805303 -2.513676 -0.940760 15 6 0 0.478426 -1.383328 0.866195 16 6 0 -3.968980 -0.907499 0.461847 17 6 0 -3.519364 -0.242462 -1.770090 18 6 0 2.652170 -0.968549 1.055218 19 6 0 -5.304168 -1.134894 0.170762 20 6 0 -4.851002 -0.456588 -2.113596 21 6 0 -3.122166 2.659627 1.390337 22 6 0 2.404217 -1.316024 2.361005 23 6 0 -5.722416 -0.899780 -1.130739 24 6 0 3.948882 -0.565542 0.491428 25 6 0 -2.665725 3.762729 -0.326383 26 6 0 5.113795 -0.522390 1.273553 27 6 0 4.033894 -0.212404 -0.863963 28 6 0 6.325753 -0.139138 0.723665 29 6 0 5.240905 0.172477 -1.425748 30 6 0 6.396833 0.211549 -0.633219 31 6 0 7.644711 0.607300 -1.205058 32 1 0 -1.527024 -2.012008 1.020935 33 1 0 -0.380164 1.026616 1.182516 34 1 0 -1.859331 0.401263 1.947627 35 1 0 -0.152181 -2.100483 -1.710770 36 1 0 -1.796833 -2.677941 -1.370270 37 1 0 -0.403909 -3.479692 -0.623594 38 1 0 -1.072270 1.245557 -1.315157 39 1 0 -2.815625 0.095753 -2.522172 40 1 0 -5.989072 -1.482710 0.934815 41 1 0 -5.210877 -0.286087 -3.121968 42 1 0 -3.535555 2.282909 2.315576 43 1 0 3.087327 -1.361038 3.197079 44 1 0 -2.680034 4.529068 -1.089366 45 1 0 5.080863 -0.791320 2.324046 46 1 0 3.135469 -0.244165 -1.469737 47 1 0 7.219351 -0.109979 1.337886 48 1 0 5.294634 0.443606 -2.474813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611000 4.273456 6.297563 0.000000 5 N 5.075897 3.634009 6.201276 2.932834 0.000000 6 N 2.562360 5.336735 8.722133 3.130658 4.811936 7 N 5.930646 4.755766 6.548537 2.772489 1.351442 8 N 7.156456 5.002132 6.401257 4.786121 2.189802 9 N 9.352683 12.862717 15.805486 9.564843 11.111373 10 C 3.861505 2.898541 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672573 2.969964 6.386108 2.407773 1.449835 13 C 5.017651 2.372190 4.139045 2.420112 2.919234 14 C 3.916183 4.081848 6.380764 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023757 4.306976 16 C 5.229507 1.352117 3.591937 3.738426 3.484738 17 C 6.259407 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260474 9.980079 4.400983 5.660124 19 C 6.536697 2.333959 2.345283 4.868691 4.524242 20 C 7.405272 4.111171 2.355564 4.136315 4.661203 21 C 5.959252 3.843804 6.111067 4.205489 1.342025 22 C 1.711993 6.008938 10.154286 5.140498 5.872906 23 C 7.497786 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641553 11.141225 5.201017 6.619025 25 C 7.072778 5.396001 6.623941 4.017266 2.090255 26 C 4.702401 8.717175 12.437693 6.551340 7.703713 27 C 4.977179 8.087702 11.095696 4.948885 6.754426 28 C 6.077502 9.996683 13.545181 7.479533 8.732918 29 C 6.294683 9.450839 12.318422 6.117889 7.904547 30 C 6.767069 10.331967 13.496391 7.297656 8.827548 31 C 8.191640 11.723480 14.757422 8.524336 10.067836 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270971 3.895894 7.443247 2.596929 2.072903 34 H 3.416314 2.313921 6.347231 3.356059 2.059650 35 H 4.384984 4.944195 6.934363 2.537870 5.198581 36 H 4.784392 3.888621 5.443977 3.110524 5.176051 37 H 3.821425 4.585679 7.064961 3.851812 5.940625 38 H 5.208240 4.606876 6.390207 0.977354 2.436891 39 H 6.469716 4.494322 4.497744 2.325165 3.851440 40 H 6.938231 2.570356 2.609896 5.841447 5.229044 41 H 8.360960 5.195101 2.599138 4.755747 5.453889 42 H 5.866787 3.475225 6.139357 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186072 6.699450 44 H 8.005939 6.396877 7.120177 4.610762 3.131548 45 H 4.433122 8.677415 12.667075 7.032746 7.909864 46 H 4.909749 7.484009 10.182922 4.050014 6.147824 47 H 6.775520 10.845021 14.532559 8.508615 9.613429 48 H 7.118559 9.938831 12.446180 6.288849 8.243940 6 7 8 9 10 6 N 0.000000 7 N 5.089236 0.000000 8 N 6.961701 2.254287 0.000000 9 N 7.613557 10.717814 12.704552 0.000000 10 C 3.235829 2.974533 4.501509 10.399046 0.000000 11 C 2.497227 4.452112 5.944580 10.053887 1.562112 12 C 3.588023 2.428959 3.609079 10.453667 1.547259 13 C 4.676169 3.424825 4.416696 11.841547 1.535095 14 C 3.026051 5.383571 7.029997 10.099488 2.553918 15 C 1.299030 4.887175 6.495396 8.873541 2.558842 16 C 5.525233 4.317759 4.702989 12.939809 2.577683 17 C 5.504732 3.703605 4.731824 12.237015 2.548759 18 C 1.377612 5.989433 7.754271 6.865815 4.444631 19 C 6.855705 5.240294 5.255671 14.236524 3.867899 20 C 6.839811 4.733158 5.278842 13.590125 3.844845 21 C 6.058165 2.198942 1.324472 12.296561 3.606686 22 C 2.315172 6.471034 7.940642 7.774610 4.816441 23 C 7.399812 5.388298 5.502409 14.509322 4.332995 24 C 2.454827 6.710417 8.605284 5.395751 5.557508 25 C 6.398185 1.323693 1.353545 11.752787 4.127464 26 C 3.746105 7.844079 9.620859 4.833157 6.830037 27 C 2.830775 6.578398 8.656321 4.833733 5.641996 28 C 4.880666 8.714295 10.557613 3.511189 7.934389 29 C 4.216429 7.589591 9.682902 3.511437 6.933429 30 C 5.073958 8.604895 10.590841 2.591975 7.984607 31 C 6.468518 9.740849 11.732110 1.163403 9.303510 32 H 3.329299 4.966680 6.102424 10.940452 2.143384 33 H 2.968753 2.734495 4.159890 9.481166 2.160950 34 H 4.073049 3.303543 3.919834 11.137701 2.194402 35 H 2.799420 5.293306 7.178514 9.319602 2.833969 36 H 4.064466 5.510481 6.986906 11.066646 2.768336 37 H 3.257074 6.387256 7.988586 10.134628 3.502392 38 H 3.793050 1.917695 4.052205 9.744868 1.934180 39 H 5.279637 3.545858 4.959918 11.538324 2.710563 40 H 7.586503 6.078244 5.814399 15.074219 4.730544 41 H 7.581768 5.306425 5.862086 14.000453 4.714285 42 H 6.411718 3.228129 2.153186 12.902606 4.016870 43 H 3.359291 7.332813 8.684247 7.746474 5.836369 44 H 7.099488 2.103222 2.150451 11.912711 4.961054 45 H 4.111196 8.214898 9.827164 5.633538 7.107895 46 H 2.449449 5.890444 8.050239 5.652385 4.881830 47 H 5.847230 9.636907 11.397891 3.494361 8.904520 48 H 4.844672 7.767474 9.924439 3.495017 7.272401 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815227 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457018 5.914971 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585988 6.197328 4.757840 2.438782 23 C 5.074091 5.089158 2.798008 5.178682 6.532381 24 C 4.942848 5.583420 7.054609 5.333729 3.585148 25 C 5.644442 3.478974 4.239381 6.575096 6.147343 26 C 6.174340 6.688976 8.337936 6.626019 4.732209 27 C 5.223900 5.877252 7.086968 5.359065 4.123816 28 C 7.366374 7.826519 9.445899 7.698098 5.979929 29 C 6.586789 7.142473 8.357172 6.633798 5.509513 30 C 7.548999 8.030379 9.460045 7.706634 6.310263 31 C 8.923412 9.354795 10.760576 9.011830 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828874 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787253 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608219 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034028 42 H 5.103221 2.873557 3.943597 6.408215 5.626193 43 H 4.947976 5.465534 7.199423 5.796797 3.498554 44 H 6.490815 4.462021 5.036967 7.289509 6.982587 45 H 6.362581 6.835261 8.594902 6.947836 4.863973 46 H 4.570998 5.313995 6.256750 4.578230 3.716739 47 H 8.305870 8.710960 10.422546 8.681305 6.876334 48 H 7.049165 7.596827 8.616425 6.950401 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826229 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782007 4.309082 6.827805 4.543884 4.997721 22 C 6.662682 7.301184 1.373790 8.015558 8.567315 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925298 7.809836 1.470284 9.276095 9.178016 25 C 4.912312 4.342182 7.250781 5.585271 5.076633 26 C 9.127101 9.158251 2.511239 10.494059 10.524937 27 C 8.141677 7.607475 2.482775 9.440394 8.975666 28 C 10.326686 10.156565 3.780616 11.685560 11.535627 29 C 9.463157 8.776848 3.762802 10.745075 10.134863 30 C 10.483392 9.991474 4.273868 11.805623 11.364494 31 C 11.830088 11.210616 5.702421 13.137792 12.573788 32 H 2.737821 3.858826 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632071 5.471891 5.749143 34 H 2.893271 4.122076 4.798586 4.169404 5.116594 35 H 4.550981 3.846256 4.098335 5.569156 4.994355 36 H 3.348034 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022974 2.899902 4.938866 5.077742 4.220618 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715221 4.803168 7.102706 4.405632 5.371481 43 H 7.581468 8.341004 2.220580 8.923392 9.593663 44 H 5.798612 4.892377 7.953329 6.368239 5.533436 45 H 9.240181 9.540813 2.745885 10.611482 10.883321 46 H 7.392173 6.661608 2.670900 8.643617 8.015198 47 H 11.250876 11.180208 4.655768 12.619475 12.558913 48 H 9.811422 8.868702 4.630110 11.037452 10.191897 21 22 23 24 25 21 C 0.000000 22 C 6.876693 0.000000 23 C 5.078040 8.854811 0.000000 24 C 7.823648 2.538608 9.812091 0.000000 25 C 2.091004 7.662904 5.632880 7.947060 0.000000 26 C 8.830057 3.025594 11.106147 1.403782 9.024575 27 C 8.033655 3.778127 9.784131 1.403217 7.808685 28 C 9.876270 4.409580 12.213753 2.425958 9.857679 29 C 9.168272 4.960034 11.019581 2.426841 8.752903 30 C 10.034899 5.219180 12.180261 2.803777 9.738325 31 C 11.263824 6.624104 13.452021 4.232348 10.818220 32 H 4.950263 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824863 6.132031 4.664033 3.871289 34 H 2.646796 4.614954 5.108078 6.065523 4.137734 35 H 6.410641 4.871334 5.727621 4.901473 6.527762 36 H 6.153623 5.781527 4.316182 6.398546 6.582317 37 H 7.009713 4.634098 5.932930 5.355589 7.593208 38 H 3.677140 5.671140 5.124484 5.635228 3.138937 39 H 4.687765 7.285965 3.372922 7.434894 4.276759 40 H 5.058221 8.515227 2.162735 9.990031 6.336393 41 H 5.779346 9.439990 2.145526 9.850680 5.539495 42 H 1.081145 6.945162 5.175804 8.213281 3.150622 43 H 7.614976 1.080595 9.826206 2.948836 8.471445 44 H 3.136752 8.480552 6.223358 8.508612 1.081491 45 H 8.948214 2.727841 11.342757 2.165836 9.368765 46 H 7.467933 4.044527 8.888581 2.147345 7.142570 47 H 10.706093 5.068218 13.198758 3.408811 10.746272 48 H 9.523269 5.902199 11.179741 3.409988 8.888174 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141272 8.078498 7.520845 8.394519 33 H 5.708878 5.020672 6.821938 6.255319 7.063208 34 H 7.066258 6.558332 8.293716 7.864182 8.652225 35 H 6.255163 4.669598 7.192842 5.859433 7.028242 36 H 7.706684 6.350795 8.763931 7.593268 8.719436 37 H 6.541396 5.516071 7.633005 6.770946 7.737922 38 H 6.935017 5.329365 7.797751 6.404679 7.571110 39 H 8.812794 7.054114 9.703372 8.131157 9.404835 40 H 11.149466 10.262023 12.389700 11.594148 12.599201 41 H 11.223871 9.516816 12.161591 10.598452 11.881937 42 H 9.152419 8.580944 10.278419 9.771268 10.565900 43 H 2.917165 4.325206 4.254200 5.325419 5.300664 44 H 9.583547 8.222480 10.304534 9.046232 10.061737 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383015 3.251866 0.000000 34 H 10.015422 2.606351 1.778875 0.000000 35 H 8.269181 3.059450 4.266360 4.749417 0.000000 36 H 9.998142 2.496823 4.716716 4.527012 1.776029 37 H 9.045545 2.473855 4.854834 4.877627 1.774130 38 H 8.741009 4.034335 2.601022 3.460933 3.492715 39 H 10.555335 4.319347 4.530198 4.581150 3.546232 40 H 13.958052 4.494156 6.149627 4.650795 6.438172 41 H 13.028385 5.806308 6.602087 6.116052 5.556430 42 H 11.840645 4.914937 3.580306 2.546704 6.846371 43 H 6.634976 5.143112 4.667210 5.397802 5.926902 44 H 11.045090 6.969109 4.766343 5.189957 7.122298 45 H 4.580832 6.844878 5.867776 7.051968 6.736349 46 H 4.596553 5.573829 4.583558 6.086295 3.783207 47 H 2.676188 8.956408 7.685610 9.113486 8.221672 48 H 2.676179 8.048933 6.776377 8.410648 6.060028 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412099 0.000000 40 H 4.931212 6.132750 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768497 2.498557 4.300578 42 H 6.420174 7.187037 4.508447 5.357775 4.701715 43 H 6.815418 5.592402 6.667598 8.347270 9.354873 44 H 7.266355 8.338940 3.662967 4.661072 7.154614 45 H 8.031813 6.782231 7.433284 9.307376 11.178168 46 H 5.500979 4.869476 4.466345 6.052990 9.516991 47 H 9.758079 8.562503 8.810624 10.753749 13.285679 48 H 7.826428 7.161890 6.521150 8.117853 11.943964 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485516 7.610385 0.000000 44 H 5.807095 4.167826 9.291362 0.000000 45 H 11.654795 9.148422 2.249656 10.009467 0.000000 46 H 8.508415 8.075720 4.798843 7.533161 4.298456 47 H 13.207265 11.061184 4.700571 11.198666 2.451503 48 H 10.550688 10.212889 6.348173 9.066741 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741284 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3004656155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2259 2144. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000463 -0.000003112 -0.000002074 2 9 0.000000307 -0.000002327 -0.000000755 3 9 -0.000000157 0.000001422 -0.000000218 4 8 -0.000000200 0.000001489 0.000000612 5 7 0.000000117 -0.000001086 0.000002839 6 7 0.000000022 -0.000000198 -0.000001365 7 7 -0.000000288 0.000000307 0.000003908 8 7 -0.000000117 -0.000000994 0.000005149 9 7 -0.000000277 0.000002435 -0.000000026 10 6 -0.000000011 0.000000121 0.000000111 11 6 0.000000162 -0.000000402 -0.000001653 12 6 0.000000095 -0.000001298 0.000001317 13 6 -0.000000030 0.000000399 0.000000048 14 6 -0.000000021 0.000001112 -0.000002840 15 6 0.000000192 -0.000001092 -0.000001706 16 6 0.000000114 -0.000000765 -0.000000444 17 6 -0.000000284 0.000001990 0.000000302 18 6 0.000000262 -0.000001212 -0.000001464 19 6 0.000000045 -0.000000483 -0.000000522 20 6 -0.000000278 0.000002350 0.000000270 21 6 0.000000170 -0.000001935 0.000003805 22 6 0.000000389 -0.000002819 -0.000001869 23 6 -0.000000123 0.000001082 -0.000000117 24 6 0.000000080 -0.000000448 -0.000001154 25 6 -0.000000215 0.000000287 0.000005142 26 6 0.000000216 -0.000001353 -0.000001280 27 6 -0.000000158 0.000001206 -0.000000687 28 6 0.000000117 -0.000000628 -0.000000979 29 6 -0.000000238 0.000001989 -0.000000495 30 6 -0.000000091 0.000001040 -0.000000505 31 6 -0.000000171 0.000001823 -0.000000290 32 1 0.000000235 -0.000001345 -0.000002139 33 1 0.000000114 -0.000001511 0.000001434 34 1 0.000000281 -0.000002507 0.000000870 35 1 -0.000000157 0.000002064 -0.000002449 36 1 -0.000000087 0.000001572 -0.000002915 37 1 0.000000071 0.000000716 -0.000004101 38 1 -0.000000253 0.000001512 0.000001820 39 1 -0.000000381 0.000002946 0.000000646 40 1 0.000000210 -0.000001450 -0.000000821 41 1 -0.000000444 0.000003566 0.000000539 42 1 0.000000208 -0.000003063 0.000003498 43 1 0.000000531 -0.000003811 -0.000002015 44 1 -0.000000376 0.000001199 0.000006075 45 1 0.000000369 -0.000002656 -0.000001625 46 1 -0.000000217 0.000001939 -0.000000658 47 1 0.000000195 -0.000001343 -0.000001096 48 1 -0.000000389 0.000003274 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000024 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 1.23D-11 DEPred=-7.37D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.40180303D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59400 0.40600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 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0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000005 0.000004 NO Predicted change in Energy=-2.219454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714493 2.562692 2 9 0 -3.569189 -1.142786 1.731896 3 9 0 -7.010339 -1.112182 -1.438221 4 8 0 -0.873561 0.290296 -1.258471 5 7 0 -2.130731 2.040707 0.730775 6 7 0 1.550281 -1.017718 0.229850 7 7 0 -1.823394 2.743152 -0.382108 8 7 0 -3.484812 3.761544 0.751196 9 7 0 8.660984 0.929613 -1.670688 10 6 0 -1.561305 -0.209805 -0.138798 11 6 0 -0.886711 -1.562256 0.256163 12 6 0 -1.438156 0.801589 1.025644 13 6 0 -3.038211 -0.457597 -0.476239 14 6 0 -0.805303 -2.513677 -0.940755 15 6 0 0.478426 -1.383326 0.866198 16 6 0 -3.968980 -0.907500 0.461846 17 6 0 -3.519362 -0.242462 -1.770091 18 6 0 2.652171 -0.968547 1.055219 19 6 0 -5.304168 -1.134896 0.170760 20 6 0 -4.851000 -0.456589 -2.113598 21 6 0 -3.122169 2.659627 1.390334 22 6 0 2.404218 -1.316021 2.361007 23 6 0 -5.722414 -0.899782 -1.130741 24 6 0 3.948882 -0.565541 0.491429 25 6 0 -2.665725 3.762729 -0.326385 26 6 0 5.113798 -0.522399 1.273550 27 6 0 4.033891 -0.212395 -0.863961 28 6 0 6.325756 -0.139147 0.723661 29 6 0 5.240903 0.172485 -1.425746 30 6 0 6.396833 0.211548 -0.633221 31 6 0 7.644710 0.607298 -1.205061 32 1 0 -1.527024 -2.012007 1.020939 33 1 0 -0.380166 1.026617 1.182519 34 1 0 -1.859335 0.401264 1.947628 35 1 0 -0.152181 -2.100483 -1.710766 36 1 0 -1.796833 -2.677942 -1.370265 37 1 0 -0.403908 -3.479692 -0.623589 38 1 0 -1.072269 1.245557 -1.315155 39 1 0 -2.815623 0.095753 -2.522172 40 1 0 -5.989072 -1.482712 0.934811 41 1 0 -5.210873 -0.286089 -3.121970 42 1 0 -3.535561 2.282909 2.315572 43 1 0 3.087328 -1.361033 3.197081 44 1 0 -2.680033 4.529068 -1.089368 45 1 0 5.080868 -0.791337 2.324041 46 1 0 3.135465 -0.244149 -1.469732 47 1 0 7.219355 -0.109996 1.337879 48 1 0 5.294629 0.443621 -2.474811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.610998 4.273456 6.297563 0.000000 5 N 5.075896 3.634010 6.201276 2.932834 0.000000 6 N 2.562360 5.336736 8.722132 3.130656 4.811937 7 N 5.930645 4.755768 6.548539 2.772489 1.351442 8 N 7.156456 5.002134 6.401257 4.786121 2.189802 9 N 9.352683 12.862719 15.805484 9.564841 11.111375 10 C 3.861505 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672573 2.969964 6.386108 2.407773 1.449835 13 C 5.017652 2.372190 4.139045 2.420112 2.919234 14 C 3.916183 4.081846 6.380762 2.822741 5.029233 15 C 1.749954 4.146140 7.839992 3.023756 4.306976 16 C 5.229509 1.352117 3.591937 3.738426 3.484739 17 C 6.259407 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980079 4.400981 5.660126 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661202 21 C 5.959253 3.843805 6.111066 4.205489 1.342025 22 C 1.711993 6.008941 10.154287 5.140497 5.872907 23 C 7.497788 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641555 11.141225 5.201016 6.619027 25 C 7.072777 5.396003 6.623942 4.017266 2.090255 26 C 4.702402 8.717179 12.437694 6.551341 7.703721 27 C 4.977179 8.087702 11.095693 4.948881 6.754422 28 C 6.077502 9.996687 13.545181 7.479534 8.732925 29 C 6.294683 9.450839 12.318419 6.117886 7.904544 30 C 6.767070 10.331969 13.496390 7.297654 8.827551 31 C 8.191640 11.723482 14.757420 8.524335 10.067839 32 H 2.767166 2.330545 6.076503 3.305045 4.107693 33 H 3.270969 3.895894 7.443247 2.596929 2.072903 34 H 3.416315 2.313922 6.347230 3.356059 2.059650 35 H 4.384984 4.944194 6.934360 2.537871 5.198581 36 H 4.784393 3.888618 5.443975 3.110525 5.176051 37 H 3.821426 4.585678 7.064960 3.851812 5.940625 38 H 5.208238 4.606877 6.390208 0.977354 2.436890 39 H 6.469716 4.494322 4.497744 2.325165 3.851439 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360961 5.195101 2.599138 4.755747 5.453888 42 H 5.866789 3.475226 6.139355 4.881653 2.131617 43 H 2.446110 6.819356 11.113542 6.186070 6.699450 44 H 8.005938 6.396879 7.120179 4.610762 3.131548 45 H 4.433122 8.677421 12.667077 7.032748 7.909876 46 H 4.909748 7.484006 10.182918 4.050006 6.147814 47 H 6.775520 10.845026 14.532560 8.508617 9.613439 48 H 7.118559 9.938829 12.446175 6.288844 8.243933 6 7 8 9 10 6 N 0.000000 7 N 5.089236 0.000000 8 N 6.961702 2.254286 0.000000 9 N 7.613556 10.717814 12.704554 0.000000 10 C 3.235829 2.974533 4.501508 10.399046 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588024 2.428959 3.609079 10.453670 1.547259 13 C 4.676168 3.424826 4.416696 11.841546 1.535095 14 C 3.026051 5.383572 7.029997 10.099486 2.553919 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525234 4.317761 4.702990 12.939809 2.577683 17 C 5.504731 3.703606 4.731822 12.237012 2.548759 18 C 1.377612 5.989433 7.754273 6.865815 4.444631 19 C 6.855705 5.240296 5.255672 14.236523 3.867899 20 C 6.839810 4.733159 5.278841 13.590122 3.844845 21 C 6.058166 2.198942 1.324473 12.296565 3.606686 22 C 2.315172 6.471033 7.940643 7.774610 4.816441 23 C 7.399811 5.388300 5.502409 14.509320 4.332995 24 C 2.454827 6.710417 8.605286 5.395751 5.557508 25 C 6.398185 1.323693 1.353545 11.752788 4.127464 26 C 3.746105 7.844084 9.620868 4.833157 6.830039 27 C 2.830775 6.578391 8.656316 4.833733 5.641993 28 C 4.880666 8.714300 10.557622 3.511189 7.934391 29 C 4.216429 7.589585 9.682898 3.511437 6.933427 30 C 5.073958 8.604894 10.590844 2.591975 7.984607 31 C 6.468517 9.740848 11.732113 1.163403 9.303510 32 H 3.329299 4.966680 6.102424 10.940452 2.143384 33 H 2.968755 2.734494 4.159890 9.481170 2.160951 34 H 4.073051 3.303543 3.919834 11.137704 2.194402 35 H 2.799419 5.293306 7.178513 9.319601 2.833969 36 H 4.064466 5.510483 6.986905 11.066645 2.768336 37 H 3.257073 6.387256 7.988585 10.134626 3.502392 38 H 3.793049 1.917695 4.052204 9.744866 1.934180 39 H 5.279636 3.545858 4.959916 11.538320 2.710563 40 H 7.586503 6.078246 5.814401 15.074219 4.730544 41 H 7.581766 5.306426 5.862084 14.000449 4.714285 42 H 6.411720 3.228129 2.153186 12.902612 4.016869 43 H 3.359291 7.332811 8.684248 7.746474 5.836369 44 H 7.099488 2.103222 2.150451 11.912710 4.961054 45 H 4.111196 8.214907 9.827179 5.633538 7.107899 46 H 2.449449 5.890431 8.050227 5.652385 4.881825 47 H 5.847230 9.636915 11.397904 3.494361 8.904523 48 H 4.844672 7.767465 9.924430 3.495017 7.272397 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105467 1.395976 3.815225 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457020 5.914971 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834903 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634313 6.129023 5.439162 22 C 3.914231 4.585989 6.197329 4.757840 2.438782 23 C 5.074092 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583423 7.054608 5.333729 3.585148 25 C 5.644442 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688983 8.337937 6.626016 4.732209 27 C 5.223899 5.877250 7.086965 5.359067 4.123816 28 C 7.366374 7.826525 9.445900 7.698095 5.979929 29 C 6.586789 7.142472 8.357170 6.633798 5.509513 30 C 7.548999 8.030381 9.460044 7.706632 6.310262 31 C 8.923412 9.354798 10.760575 9.011829 7.720642 32 H 1.094147 2.815003 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190907 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092850 3.427756 5.608217 6.468626 41 H 5.633717 5.711317 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943595 6.408214 5.626194 43 H 4.947976 5.465535 7.199424 5.796797 3.498554 44 H 6.490816 4.462021 5.036968 7.289510 6.982586 45 H 6.362581 6.835270 8.594905 6.947832 4.863973 46 H 4.570998 5.313989 6.256745 4.578234 3.716739 47 H 8.305870 8.710968 10.422548 8.681301 6.876334 48 H 7.049165 7.596823 8.616420 6.950403 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826229 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782007 4.309080 6.827808 4.543884 4.997719 22 C 6.662683 7.301184 1.373790 8.015560 8.567315 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925298 7.809835 1.470284 9.276095 9.178015 25 C 4.912314 4.342182 7.250781 5.585273 5.076634 26 C 9.127103 9.158251 2.511239 10.494061 10.524937 27 C 8.141675 7.607471 2.482774 9.440392 8.975662 28 C 10.326688 10.156565 3.780616 11.685561 11.535626 29 C 9.463155 8.776844 3.762802 10.745073 10.134859 30 C 10.483392 9.991472 4.273868 11.805622 11.364491 31 C 11.830088 11.210614 5.702421 13.137792 12.573785 32 H 2.737822 3.858827 4.307627 3.969754 4.826330 33 H 4.140020 4.492552 3.632073 5.471891 5.749143 34 H 2.893271 4.122076 4.798589 4.169404 5.116593 35 H 4.550979 3.846254 4.098334 5.569154 4.994353 36 H 3.348032 3.009739 5.347770 4.130030 3.849011 37 H 4.528143 4.636828 4.296960 5.490138 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657364 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715220 4.803166 7.102710 4.405630 5.371478 43 H 7.581470 8.341004 2.220580 8.923394 9.593663 44 H 5.798614 4.892378 7.953328 6.368241 5.533437 45 H 9.240185 9.540815 2.745885 10.611486 10.883322 46 H 7.392169 6.661602 2.670900 8.643613 8.015193 47 H 11.250880 11.180209 4.655768 12.619478 12.558913 48 H 9.811418 8.868697 4.630110 11.037448 10.191891 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078039 8.854812 0.000000 24 C 7.823651 2.538608 9.812091 0.000000 25 C 2.091004 7.662903 5.632881 7.947061 0.000000 26 C 8.830067 3.025594 11.106148 1.403782 9.024582 27 C 8.033651 3.778127 9.784128 1.403217 7.808678 28 C 9.876279 4.409580 12.213753 2.425958 9.857685 29 C 9.168269 4.960033 11.019578 2.426841 8.752897 30 C 10.034902 5.219180 12.180259 2.803777 9.738325 31 C 11.263828 6.624104 13.452019 4.232348 10.818220 32 H 4.950263 4.211275 4.844385 5.688426 6.038170 33 H 3.198201 3.824863 6.132031 4.664036 3.871289 34 H 2.646796 4.614957 5.108078 6.065527 4.137734 35 H 6.410640 4.871334 5.727618 4.901472 6.527762 36 H 6.153622 5.781526 4.316180 6.398545 6.582318 37 H 7.009712 4.634097 5.932929 5.355588 7.593208 38 H 3.677139 5.671138 5.124485 5.635226 3.138937 39 H 4.687763 7.285964 3.372922 7.434892 4.276758 40 H 5.058222 8.515229 2.162735 9.990031 6.336396 41 H 5.779343 9.439989 2.145526 9.850678 5.539495 42 H 1.081145 6.945166 5.175801 8.213286 3.150622 43 H 7.614978 1.080595 9.826207 2.948836 8.471444 44 H 3.136752 8.480551 6.223360 8.508612 1.081491 45 H 8.948228 2.727842 11.342760 2.165836 9.368777 46 H 7.467924 4.044526 8.888576 2.147345 7.142557 47 H 10.706105 5.068218 13.198759 3.408811 10.746282 48 H 9.523262 5.902199 11.179736 3.409988 8.888164 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141272 8.078498 7.520845 8.394519 33 H 5.708885 5.020670 6.821946 6.255318 7.063212 34 H 7.066266 6.558332 8.293723 7.864182 8.652229 35 H 6.255160 4.669599 7.192839 5.859434 7.028241 36 H 7.706681 6.350796 8.763929 7.593269 8.719435 37 H 6.541391 5.516073 7.633000 6.770948 7.737920 38 H 6.935018 5.329359 7.797752 6.404674 7.571108 39 H 8.812793 7.054109 9.703370 8.131152 9.404832 40 H 11.149469 10.262021 12.389703 11.594147 12.599201 41 H 11.223870 9.516812 12.161590 10.598447 11.881934 42 H 9.152430 8.580943 10.278429 9.771268 10.565906 43 H 2.917165 4.325206 4.254200 5.325419 5.300664 44 H 9.583553 8.222472 10.304539 9.046225 10.061736 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383019 3.251865 0.000000 34 H 10.015426 2.606350 1.778875 0.000000 35 H 8.269179 3.059450 4.266361 4.749417 0.000000 36 H 9.998141 2.496823 4.716716 4.527012 1.776029 37 H 9.045543 2.473856 4.854834 4.877627 1.774130 38 H 8.741008 4.034335 2.601022 3.460932 3.492715 39 H 10.555331 4.319348 4.530197 4.581150 3.546231 40 H 13.958052 4.494157 6.149628 4.650795 6.438169 41 H 13.028381 5.806309 6.602087 6.116051 5.556428 42 H 11.840650 4.914936 3.580307 2.546704 6.846370 43 H 6.634976 5.143112 4.667210 5.397805 5.926902 44 H 11.045089 6.969109 4.766342 5.189957 7.122298 45 H 4.580832 6.844878 5.867787 7.051979 6.736345 46 H 4.596553 5.573829 4.583552 6.086291 3.783212 47 H 2.676188 8.956408 7.685620 9.113495 8.221668 48 H 2.676179 8.048933 6.776374 8.410645 6.060030 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171467 4.712196 2.412099 0.000000 40 H 4.931209 6.132748 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420172 7.187036 4.508446 5.357772 4.701714 43 H 6.815418 5.592402 6.667595 8.347269 9.354876 44 H 7.266357 8.338941 3.662967 4.661072 7.154617 45 H 8.031809 6.782223 7.433288 9.307378 11.178173 46 H 5.500982 4.869482 4.466334 6.052983 9.516987 47 H 9.758076 8.562496 8.810627 10.753748 13.285683 48 H 7.826430 7.161894 6.521142 8.117847 11.943961 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485516 7.610390 0.000000 44 H 5.807096 4.167826 9.291360 0.000000 45 H 11.654795 9.148438 2.249657 10.009478 0.000000 46 H 8.508408 8.075713 4.798842 7.533146 4.298456 47 H 13.207265 11.061198 4.700571 11.198675 2.451503 48 H 10.550681 10.212884 6.348173 9.066728 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741283 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3004480912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2791 2611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000465 -0.000003135 -0.000002168 2 9 0.000000320 -0.000002322 -0.000000738 3 9 -0.000000149 0.000001420 -0.000000213 4 8 -0.000000226 0.000001510 0.000000593 5 7 0.000000190 -0.000001006 0.000002678 6 7 -0.000000040 -0.000000254 -0.000001375 7 7 -0.000000306 0.000000178 0.000004060 8 7 -0.000000157 -0.000000860 0.000005135 9 7 -0.000000269 0.000002441 -0.000000025 10 6 0.000000005 0.000000095 0.000000169 11 6 0.000000164 -0.000000367 -0.000001626 12 6 0.000000040 -0.000001214 0.000001322 13 6 -0.000000031 0.000000402 -0.000000006 14 6 -0.000000020 0.000001089 -0.000002845 15 6 0.000000159 -0.000001076 -0.000001663 16 6 0.000000089 -0.000000775 -0.000000456 17 6 -0.000000266 0.000001984 0.000000330 18 6 0.000000275 -0.000001194 -0.000001408 19 6 0.000000055 -0.000000478 -0.000000524 20 6 -0.000000308 0.000002338 0.000000285 21 6 0.000000256 -0.000002060 0.000003812 22 6 0.000000399 -0.000002822 -0.000001834 23 6 -0.000000111 0.000001101 -0.000000130 24 6 0.000000113 -0.000000452 -0.000001128 25 6 -0.000000220 0.000000222 0.000005149 26 6 0.000000295 -0.000001325 -0.000001300 27 6 -0.000000156 0.000001217 -0.000000764 28 6 0.000000083 -0.000000608 -0.000001044 29 6 -0.000000154 0.000001981 -0.000000450 30 6 -0.000000029 0.000001050 -0.000000495 31 6 -0.000000309 0.000001782 -0.000000241 32 1 0.000000248 -0.000001349 -0.000002150 33 1 0.000000084 -0.000001518 0.000001431 34 1 0.000000286 -0.000002501 0.000000865 35 1 -0.000000154 0.000002068 -0.000002451 36 1 -0.000000086 0.000001572 -0.000002916 37 1 0.000000068 0.000000719 -0.000004106 38 1 -0.000000236 0.000001523 0.000001783 39 1 -0.000000377 0.000002940 0.000000647 40 1 0.000000212 -0.000001449 -0.000000821 41 1 -0.000000444 0.000003568 0.000000534 42 1 0.000000180 -0.000003048 0.000003537 43 1 0.000000542 -0.000003810 -0.000002014 44 1 -0.000000385 0.000001211 0.000006065 45 1 0.000000363 -0.000002639 -0.000001607 46 1 -0.000000223 0.000001919 -0.000000663 47 1 0.000000167 -0.000001326 -0.000001096 48 1 -0.000000398 0.000003257 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000034 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= -4.23D-11 DEPred=-2.22D-12 R= 1.91D+01 Trust test= 1.91D+01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.62117380D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62224 0.37776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 -0.00000 0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05664 -0.00000 -0.00000 0.00000 -0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06647 0.00000 -0.00000 0.00000 -0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 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D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92768 -0.00000 0.00000 0.00000 0.00000 1.92769 D64 -1.24524 0.00000 0.00000 0.00000 0.00000 -1.24524 D65 -2.17226 -0.00000 0.00000 0.00000 0.00000 -2.17225 D66 0.93801 0.00000 0.00000 0.00000 0.00000 0.93801 D67 -0.11004 -0.00000 0.00000 0.00000 0.00000 -0.11003 D68 3.00022 0.00000 0.00000 0.00000 0.00000 3.00023 D69 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 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-0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.037617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714501 2.562691 2 9 0 -3.569189 -1.142785 1.731897 3 9 0 -7.010341 -1.112178 -1.438218 4 8 0 -0.873561 0.290293 -1.258472 5 7 0 -2.130727 2.040706 0.730773 6 7 0 1.550279 -1.017720 0.229850 7 7 0 -1.823391 2.743149 -0.382111 8 7 0 -3.484803 3.761547 0.751195 9 7 0 8.660980 0.929624 -1.670685 10 6 0 -1.561305 -0.209807 -0.138798 11 6 0 -0.886712 -1.562258 0.256163 12 6 0 -1.438153 0.801588 1.025643 13 6 0 -3.038211 -0.457598 -0.476239 14 6 0 -0.805305 -2.513680 -0.940756 15 6 0 0.478426 -1.383330 0.866197 16 6 0 -3.968980 -0.907499 0.461847 17 6 0 -3.519363 -0.242463 -1.770090 18 6 0 2.652170 -0.968551 1.055219 19 6 0 -5.304169 -1.134893 0.170762 20 6 0 -4.851001 -0.456589 -2.113597 21 6 0 -3.122162 2.659630 1.390333 22 6 0 2.404217 -1.316028 2.361006 23 6 0 -5.722415 -0.899779 -1.130739 24 6 0 3.948881 -0.565542 0.491429 25 6 0 -2.665718 3.762729 -0.326388 26 6 0 5.113796 -0.522396 1.273551 27 6 0 4.033890 -0.212396 -0.863960 28 6 0 6.325753 -0.139142 0.723662 29 6 0 5.240901 0.172487 -1.425746 30 6 0 6.396830 0.211553 -0.633219 31 6 0 7.644707 0.607307 -1.205058 32 1 0 -1.527025 -2.012009 1.020938 33 1 0 -0.380163 1.026614 1.182517 34 1 0 -1.859333 0.401264 1.947627 35 1 0 -0.152182 -2.100487 -1.710767 36 1 0 -1.796835 -2.677944 -1.370266 37 1 0 -0.403911 -3.479695 -0.623590 38 1 0 -1.072267 1.245554 -1.315157 39 1 0 -2.815623 0.095751 -2.522172 40 1 0 -5.989073 -1.482708 0.934814 41 1 0 -5.210875 -0.286088 -3.121968 42 1 0 -3.535553 2.282913 2.315573 43 1 0 3.087328 -1.361043 3.197079 44 1 0 -2.680026 4.529067 -1.089372 45 1 0 5.080866 -0.791334 2.324042 46 1 0 3.135464 -0.244152 -1.469733 47 1 0 7.219352 -0.109988 1.337882 48 1 0 5.294627 0.443623 -2.474810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611000 4.273456 6.297563 0.000000 5 N 5.075900 3.634011 6.201276 2.932833 0.000000 6 N 2.562360 5.336735 8.722132 3.130655 4.811933 7 N 5.930648 4.755767 6.548538 2.772488 1.351441 8 N 7.156460 5.002136 6.401260 4.786121 2.189802 9 N 9.352683 12.862716 15.805482 9.564838 11.111365 10 C 3.861506 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672577 2.969965 6.386108 2.407773 1.449835 13 C 5.017653 2.372190 4.139045 2.420112 2.919234 14 C 3.916182 4.081847 6.380763 2.822740 5.029233 15 C 1.749953 4.146140 7.839992 3.023756 4.306976 16 C 5.229509 1.352117 3.591937 3.738426 3.484740 17 C 6.259408 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260475 9.980078 4.400981 5.660123 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661203 21 C 5.959256 3.843807 6.111069 4.205489 1.342025 22 C 1.711993 6.008941 10.154287 5.140498 5.872908 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641553 11.141224 5.201014 6.619021 25 C 7.072781 5.396004 6.623943 4.017266 2.090255 26 C 4.702402 8.717177 12.437693 6.551339 7.703714 27 C 4.977179 8.087700 11.095693 4.948879 6.754416 28 C 6.077502 9.996684 13.545180 7.479531 8.732917 29 C 6.294683 9.450837 12.318418 6.117883 7.904537 30 C 6.767070 10.331966 13.496389 7.297652 8.827542 31 C 8.191640 11.723480 14.757419 8.524332 10.067829 32 H 2.767166 2.330546 6.076503 3.305045 4.107694 33 H 3.270973 3.895894 7.443247 2.596929 2.072903 34 H 3.416319 2.313922 6.347230 3.356059 2.059650 35 H 4.384983 4.944194 6.934362 2.537870 5.198580 36 H 4.784391 3.888620 5.443976 3.110524 5.176051 37 H 3.821423 4.585679 7.064960 3.851812 5.940625 38 H 5.208241 4.606877 6.390208 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325164 3.851439 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360961 5.195101 2.599138 4.755747 5.453889 42 H 5.866792 3.475229 6.139359 4.881653 2.131617 43 H 2.446110 6.819356 11.113542 6.186072 6.699452 44 H 8.005941 6.396879 7.120180 4.610761 3.131548 45 H 4.433122 8.677419 12.667076 7.032747 7.909869 46 H 4.909748 7.484006 10.182918 4.050005 6.147810 47 H 6.775520 10.845023 14.532559 8.508614 9.613430 48 H 7.118559 9.938828 12.446175 6.288842 8.243926 6 7 8 9 10 6 N 0.000000 7 N 5.089232 0.000000 8 N 6.961698 2.254286 0.000000 9 N 7.613556 10.717804 12.704540 0.000000 10 C 3.235828 2.974532 4.501509 10.399042 0.000000 11 C 2.497226 4.452112 5.944581 10.053886 1.562112 12 C 3.588021 2.428959 3.609080 10.453663 1.547259 13 C 4.676167 3.424826 4.416698 11.841543 1.535095 14 C 3.026052 5.383570 7.029998 10.099489 2.553918 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525233 4.317760 4.702993 12.939807 2.577683 17 C 5.504730 3.703605 4.731825 12.237010 2.548759 18 C 1.377612 5.989431 7.754269 6.865815 4.444630 19 C 6.855704 5.240296 5.255675 14.236521 3.867899 20 C 6.839810 4.733158 5.278844 13.590121 3.844845 21 C 6.058162 2.198941 1.324473 12.296552 3.606686 22 C 2.315172 6.471034 7.940644 7.774610 4.816442 23 C 7.399811 5.388299 5.502412 14.509318 4.332995 24 C 2.454827 6.710412 8.605279 5.395751 5.557507 25 C 6.398181 1.323693 1.353545 11.752774 4.127464 26 C 3.746105 7.844078 9.620859 4.833157 6.830037 27 C 2.830775 6.578386 8.656309 4.833733 5.641992 28 C 4.880666 8.714292 10.557611 3.511189 7.934388 29 C 4.216429 7.589578 9.682888 3.511437 6.933425 30 C 5.073958 8.604886 10.590832 2.591975 7.984604 31 C 6.468518 9.740839 11.732099 1.163403 9.303507 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968751 2.734495 4.159890 9.481162 2.160950 34 H 4.073049 3.303543 3.919835 11.137698 2.194402 35 H 2.799421 5.293305 7.178514 9.319603 2.833969 36 H 4.064467 5.510481 6.986907 11.066648 2.768336 37 H 3.257076 6.387255 7.988586 10.134631 3.502392 38 H 3.793047 1.917694 4.052204 9.744861 1.934180 39 H 5.279635 3.545857 4.959918 11.538318 2.710563 40 H 7.586502 6.078246 5.814404 15.074217 4.730544 41 H 7.581766 5.306425 5.862087 14.000447 4.714285 42 H 6.411717 3.228129 2.153186 12.902599 4.016871 43 H 3.359291 7.332814 8.684249 7.746474 5.836370 44 H 7.099484 2.103222 2.150451 11.912696 4.961054 45 H 4.111196 8.214901 9.827170 5.633538 7.107897 46 H 2.449449 5.890427 8.050222 5.652385 4.881824 47 H 5.847230 9.636906 11.397891 3.494361 8.904520 48 H 4.844672 7.767457 9.924420 3.495017 7.272395 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457018 5.914970 4.280826 2.221021 19 C 4.438904 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585990 6.197329 4.757839 2.438782 23 C 5.074092 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583419 7.054607 5.333730 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688978 8.337936 6.626018 4.732209 27 C 5.223899 5.877246 7.086964 5.359068 4.123816 28 C 7.366374 7.826519 9.445898 7.698097 5.979930 29 C 6.586789 7.142467 8.357168 6.633801 5.509513 30 C 7.548999 8.030375 9.460042 7.706635 6.310262 31 C 8.923412 9.354791 10.760573 9.011832 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190907 3.542923 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633717 5.711317 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408216 5.626194 43 H 4.947976 5.465536 7.199424 5.796796 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362581 6.835266 8.594904 6.947834 4.863973 46 H 4.570997 5.313986 6.256744 4.578235 3.716739 47 H 8.305870 8.710962 10.422546 8.681304 6.876334 48 H 7.049165 7.596818 8.616419 6.950405 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782010 4.309082 6.827804 4.543887 4.997722 22 C 6.662683 7.301185 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809834 1.470284 9.276094 9.178014 25 C 4.912315 4.342183 7.250778 5.585274 5.076634 26 C 9.127102 9.158250 2.511239 10.494059 10.524936 27 C 8.141674 7.607470 2.482775 9.440391 8.975662 28 C 10.326686 10.156563 3.780616 11.685560 11.535625 29 C 9.463154 8.776843 3.762802 10.745072 10.134858 30 C 10.483390 9.991471 4.273868 11.805621 11.364490 31 C 11.830086 11.210612 5.702421 13.137790 12.573783 32 H 2.737822 3.858826 4.307627 3.969754 4.826329 33 H 4.140020 4.492552 3.632070 5.471891 5.749143 34 H 2.893271 4.122075 4.798588 4.169404 5.116593 35 H 4.550980 3.846255 4.098335 5.569155 4.994354 36 H 3.348033 3.009739 5.347770 4.130032 3.849011 37 H 4.528143 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803169 7.102706 4.405635 5.371482 43 H 7.581470 8.341005 2.220580 8.923394 9.593664 44 H 5.798615 4.892378 7.953325 6.368242 5.533437 45 H 9.240183 9.540813 2.745885 10.611485 10.883321 46 H 7.392169 6.661602 2.670900 8.643613 8.015193 47 H 11.250877 11.180207 4.655768 12.619476 12.558911 48 H 9.811417 8.868696 4.630110 11.037447 10.191890 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823644 2.538608 9.812090 0.000000 25 C 2.091004 7.662904 5.632882 7.947054 0.000000 26 C 8.830058 3.025594 11.106147 1.403782 9.024574 27 C 8.033645 3.778127 9.784128 1.403217 7.808671 28 C 9.876268 4.409580 12.213752 2.425958 9.857675 29 C 9.168260 4.960034 11.019577 2.426841 8.752888 30 C 10.034892 5.219180 12.180258 2.803777 9.738315 31 C 11.263816 6.624104 13.452018 4.232348 10.818208 32 H 4.950265 4.211275 4.844385 5.688427 6.038171 33 H 3.198200 3.824864 6.132031 4.664031 3.871289 34 H 2.646796 4.614958 5.108078 6.065523 4.137734 35 H 6.410641 4.871333 5.727620 4.901473 6.527762 36 H 6.153624 5.781526 4.316181 6.398547 6.582317 37 H 7.009714 4.634096 5.932930 5.355591 7.593208 38 H 3.677140 5.671139 5.124484 5.635224 3.138936 39 H 4.687764 7.285965 3.372922 7.434892 4.276759 40 H 5.058225 8.515229 2.162735 9.990031 6.336397 41 H 5.779346 9.439990 2.145526 9.850678 5.539496 42 H 1.081145 6.945165 5.175806 8.213279 3.150622 43 H 7.614979 1.080595 9.826208 2.948836 8.471446 44 H 3.136752 8.480552 6.223360 8.508606 1.081491 45 H 8.948220 2.727842 11.342758 2.165836 9.368769 46 H 7.467919 4.044527 8.888576 2.147345 7.142552 47 H 10.706094 5.068218 13.198757 3.408811 10.746271 48 H 9.523254 5.902199 11.179735 3.409988 8.888154 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141272 8.078498 7.520845 8.394519 33 H 5.708879 5.020665 6.821939 6.255312 7.063205 34 H 7.066261 6.558328 8.293718 7.864178 8.652224 35 H 6.255162 4.669601 7.192841 5.859436 7.028243 36 H 7.706683 6.350797 8.763931 7.593270 8.719437 37 H 6.541395 5.516077 7.633005 6.770952 7.737925 38 H 6.935015 5.329356 7.797748 6.404670 7.571104 39 H 8.812792 7.054109 9.703369 8.131151 9.404831 40 H 11.149468 10.262020 12.389701 11.594146 12.599200 41 H 11.223870 9.516812 12.161589 10.598447 11.881933 42 H 9.152421 8.580936 10.278419 9.771259 10.565895 43 H 2.917165 4.325206 4.254201 5.325419 5.300664 44 H 9.583545 8.222465 10.304529 9.046215 10.061725 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383011 3.251865 0.000000 34 H 10.015420 2.606351 1.778875 0.000000 35 H 8.269182 3.059450 4.266360 4.749418 0.000000 36 H 9.998144 2.496823 4.716716 4.527012 1.776029 37 H 9.045548 2.473856 4.854833 4.877628 1.774130 38 H 8.741002 4.034335 2.601022 3.460933 3.492715 39 H 10.555330 4.319348 4.530198 4.581149 3.546232 40 H 13.958050 4.494157 6.149628 4.650795 6.438171 41 H 13.028380 5.806309 6.602087 6.116051 5.556429 42 H 11.840638 4.914938 3.580306 2.546704 6.846372 43 H 6.634976 5.143112 4.667211 5.397806 5.926901 44 H 11.045075 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844878 5.867781 7.051974 6.736347 46 H 4.596553 5.573829 4.583548 6.086288 3.783213 47 H 2.676188 8.956408 7.685612 9.113489 8.221670 48 H 2.676179 8.048933 6.776368 8.410641 6.060032 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712196 2.412099 0.000000 40 H 4.931211 6.132749 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768497 2.498557 4.300578 42 H 6.420175 7.187038 4.508446 5.357775 4.701719 43 H 6.815418 5.592401 6.667597 8.347270 9.354876 44 H 7.266356 8.338940 3.662966 4.661072 7.154618 45 H 8.031811 6.782227 7.433286 9.307376 11.178171 46 H 5.500983 4.869484 4.466332 6.052983 9.516987 47 H 9.758078 8.562502 8.810622 10.753747 13.285681 48 H 7.826432 7.161898 6.521138 8.117846 11.943960 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485517 7.610390 0.000000 44 H 5.807096 4.167826 9.291363 0.000000 45 H 11.654795 9.148429 2.249657 10.009471 0.000000 46 H 8.508409 8.075708 4.798842 7.533141 4.298456 47 H 13.207264 11.061186 4.700571 11.198664 2.451502 48 H 10.550681 10.212876 6.348173 9.066718 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005243924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1477 486. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000441 -0.000003159 -0.000002050 2 9 0.000000314 -0.000002325 -0.000000751 3 9 -0.000000153 0.000001414 -0.000000218 4 8 -0.000000193 0.000001460 0.000000594 5 7 -0.000000012 -0.000000993 0.000002928 6 7 0.000000145 -0.000000242 -0.000001354 7 7 -0.000000121 0.000000394 0.000003689 8 7 -0.000000002 -0.000001189 0.000005231 9 7 -0.000000333 0.000002415 -0.000000003 10 6 -0.000000002 0.000000077 0.000000052 11 6 0.000000104 -0.000000392 -0.000001687 12 6 0.000000112 -0.000001377 0.000001301 13 6 -0.000000040 0.000000428 0.000000028 14 6 -0.000000029 0.000001095 -0.000002854 15 6 0.000000226 -0.000001039 -0.000001661 16 6 0.000000103 -0.000000772 -0.000000413 17 6 -0.000000270 0.000001987 0.000000306 18 6 0.000000180 -0.000001195 -0.000001498 19 6 0.000000068 -0.000000485 -0.000000506 20 6 -0.000000282 0.000002348 0.000000274 21 6 -0.000000010 -0.000001832 0.000003909 22 6 0.000000411 -0.000002795 -0.000001882 23 6 -0.000000135 0.000001097 -0.000000137 24 6 0.000000083 -0.000000444 -0.000001169 25 6 -0.000000278 0.000000270 0.000005175 26 6 0.000000161 -0.000001363 -0.000001284 27 6 -0.000000144 0.000001211 -0.000000686 28 6 0.000000098 -0.000000659 -0.000000874 29 6 -0.000000336 0.000001967 -0.000000502 30 6 -0.000000177 0.000001027 -0.000000542 31 6 0.000000017 0.000001885 -0.000000372 32 1 0.000000230 -0.000001353 -0.000002123 33 1 0.000000148 -0.000001492 0.000001436 34 1 0.000000257 -0.000002513 0.000000896 35 1 -0.000000155 0.000002073 -0.000002439 36 1 -0.000000080 0.000001575 -0.000002906 37 1 0.000000069 0.000000723 -0.000004095 38 1 -0.000000270 0.000001548 0.000001823 39 1 -0.000000374 0.000002946 0.000000651 40 1 0.000000211 -0.000001453 -0.000000819 41 1 -0.000000446 0.000003568 0.000000535 42 1 0.000000246 -0.000003028 0.000003417 43 1 0.000000524 -0.000003806 -0.000002019 44 1 -0.000000362 0.000001168 0.000006084 45 1 0.000000381 -0.000002647 -0.000001620 46 1 -0.000000188 0.000001937 -0.000000645 47 1 0.000000235 -0.000001334 -0.000001083 48 1 -0.000000372 0.000003273 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000023 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -2.27D-12 DEPred=-1.04D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.98677574D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52403 0.47597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 0.00000 -0.00000 1.86962 A3 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.341703D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714498 2.562692 2 9 0 -3.569189 -1.142786 1.731896 3 9 0 -7.010340 -1.112180 -1.438219 4 8 0 -0.873561 0.290294 -1.258472 5 7 0 -2.130729 2.040707 0.730774 6 7 0 1.550280 -1.017719 0.229850 7 7 0 -1.823392 2.743150 -0.382110 8 7 0 -3.484807 3.761546 0.751195 9 7 0 8.660981 0.929620 -1.670687 10 6 0 -1.561305 -0.209806 -0.138798 11 6 0 -0.886711 -1.562257 0.256163 12 6 0 -1.438154 0.801588 1.025644 13 6 0 -3.038211 -0.457598 -0.476239 14 6 0 -0.805304 -2.513678 -0.940755 15 6 0 0.478426 -1.383329 0.866197 16 6 0 -3.968980 -0.907500 0.461846 17 6 0 -3.519362 -0.242463 -1.770091 18 6 0 2.652170 -0.968550 1.055219 19 6 0 -5.304169 -1.134895 0.170760 20 6 0 -4.851000 -0.456589 -2.113598 21 6 0 -3.122165 2.659629 1.390333 22 6 0 2.404218 -1.316025 2.361006 23 6 0 -5.722415 -0.899781 -1.130741 24 6 0 3.948881 -0.565542 0.491429 25 6 0 -2.665721 3.762729 -0.326386 26 6 0 5.113797 -0.522398 1.273551 27 6 0 4.033890 -0.212395 -0.863960 28 6 0 6.325754 -0.139144 0.723661 29 6 0 5.240901 0.172486 -1.425746 30 6 0 6.396831 0.211551 -0.633220 31 6 0 7.644708 0.607303 -1.205060 32 1 0 -1.527025 -2.012008 1.020939 33 1 0 -0.380165 1.026615 1.182519 34 1 0 -1.859334 0.401264 1.947627 35 1 0 -0.152182 -2.100486 -1.710766 36 1 0 -1.796834 -2.677943 -1.370265 37 1 0 -0.403910 -3.479694 -0.623589 38 1 0 -1.072268 1.245555 -1.315156 39 1 0 -2.815623 0.095752 -2.522172 40 1 0 -5.989073 -1.482710 0.934812 41 1 0 -5.210874 -0.286088 -3.121969 42 1 0 -3.535557 2.282912 2.315572 43 1 0 3.087328 -1.361039 3.197080 44 1 0 -2.680028 4.529067 -1.089370 45 1 0 5.080867 -0.791335 2.324041 46 1 0 3.135464 -0.244150 -1.469732 47 1 0 7.219353 -0.109992 1.337880 48 1 0 5.294627 0.443622 -2.474810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.610999 4.273456 6.297563 0.000000 5 N 5.075899 3.634011 6.201276 2.932833 0.000000 6 N 2.562360 5.336735 8.722132 3.130656 4.811935 7 N 5.930647 4.755768 6.548539 2.772488 1.351441 8 N 7.156459 5.002136 6.401259 4.786121 2.189802 9 N 9.352683 12.862717 15.805482 9.564839 11.111369 10 C 3.861506 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672576 2.969965 6.386108 2.407773 1.449835 13 C 5.017653 2.372190 4.139045 2.420112 2.919234 14 C 3.916182 4.081847 6.380763 2.822741 5.029233 15 C 1.749954 4.146140 7.839992 3.023756 4.306976 16 C 5.229509 1.352117 3.591937 3.738426 3.484740 17 C 6.259408 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980078 4.400981 5.660125 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661203 21 C 5.959255 3.843807 6.111068 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140497 5.872907 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641554 11.141224 5.201015 6.619024 25 C 7.072780 5.396004 6.623943 4.017266 2.090255 26 C 4.702402 8.717178 12.437693 6.551340 7.703717 27 C 4.977179 8.087701 11.095693 4.948879 6.754418 28 C 6.077502 9.996686 13.545181 7.479532 8.732920 29 C 6.294683 9.450837 12.318418 6.117884 7.904540 30 C 6.767070 10.331967 13.496389 7.297652 8.827546 31 C 8.191640 11.723481 14.757419 8.524333 10.067833 32 H 2.767166 2.330545 6.076503 3.305045 4.107694 33 H 3.270971 3.895894 7.443247 2.596929 2.072903 34 H 3.416318 2.313921 6.347230 3.356059 2.059650 35 H 4.384983 4.944194 6.934361 2.537871 5.198581 36 H 4.784392 3.888619 5.443975 3.110525 5.176051 37 H 3.821424 4.585678 7.064960 3.851812 5.940625 38 H 5.208239 4.606877 6.390208 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325165 3.851439 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360961 5.195101 2.599138 4.755747 5.453888 42 H 5.866792 3.475228 6.139358 4.881653 2.131617 43 H 2.446110 6.819356 11.113542 6.186071 6.699452 44 H 8.005940 6.396879 7.120180 4.610761 3.131548 45 H 4.433122 8.677420 12.667077 7.032747 7.909872 46 H 4.909748 7.484006 10.182917 4.050005 6.147811 47 H 6.775520 10.845024 14.532559 8.508615 9.613434 48 H 7.118559 9.938828 12.446174 6.288842 8.243929 6 7 8 9 10 6 N 0.000000 7 N 5.089233 0.000000 8 N 6.961700 2.254286 0.000000 9 N 7.613556 10.717808 12.704545 0.000000 10 C 3.235828 2.974533 4.501509 10.399044 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588023 2.428959 3.609080 10.453666 1.547259 13 C 4.676168 3.424826 4.416697 11.841544 1.535095 14 C 3.026052 5.383571 7.029998 10.099488 2.553919 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525233 4.317761 4.702992 12.939808 2.577683 17 C 5.504731 3.703605 4.731824 12.237010 2.548759 18 C 1.377612 5.989432 7.754271 6.865815 4.444631 19 C 6.855705 5.240296 5.255674 14.236522 3.867899 20 C 6.839810 4.733159 5.278842 13.590121 3.844845 21 C 6.058164 2.198941 1.324473 12.296557 3.606686 22 C 2.315172 6.471033 7.940644 7.774610 4.816442 23 C 7.399811 5.388299 5.502411 14.509318 4.332995 24 C 2.454827 6.710414 8.605282 5.395752 5.557507 25 C 6.398183 1.323693 1.353545 11.752779 4.127464 26 C 3.746105 7.844081 9.620863 4.833157 6.830038 27 C 2.830775 6.578387 8.656312 4.833733 5.641992 28 C 4.880666 8.714295 10.557615 3.511189 7.934389 29 C 4.216429 7.589580 9.682892 3.511438 6.933426 30 C 5.073958 8.604889 10.590837 2.591975 7.984605 31 C 6.468518 9.740842 11.732104 1.163403 9.303508 32 H 3.329299 4.966680 6.102425 10.940452 2.143384 33 H 2.968753 2.734495 4.159890 9.481166 2.160950 34 H 4.073050 3.303543 3.919835 11.137701 2.194402 35 H 2.799420 5.293305 7.178513 9.319602 2.833969 36 H 4.064466 5.510482 6.986906 11.066646 2.768336 37 H 3.257075 6.387255 7.988586 10.134629 3.502392 38 H 3.793048 1.917695 4.052204 9.744863 1.934180 39 H 5.279635 3.545857 4.959917 11.538318 2.710563 40 H 7.586503 6.078246 5.814403 15.074217 4.730544 41 H 7.581766 5.306425 5.862086 14.000447 4.714285 42 H 6.411719 3.228129 2.153186 12.902604 4.016870 43 H 3.359291 7.332813 8.684249 7.746475 5.836369 44 H 7.099485 2.103222 2.150451 11.912701 4.961054 45 H 4.111196 8.214904 9.827174 5.633538 7.107898 46 H 2.449449 5.890428 8.050224 5.652385 4.881824 47 H 5.847230 9.636910 11.397897 3.494361 8.904521 48 H 4.844672 7.767459 9.924424 3.495017 7.272395 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457019 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439162 22 C 3.914231 4.585990 6.197329 4.757839 2.438782 23 C 5.074092 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583421 7.054608 5.333729 3.585148 25 C 5.644442 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688980 8.337936 6.626017 4.732209 27 C 5.223899 5.877247 7.086964 5.359067 4.123816 28 C 7.366373 7.826522 9.445899 7.698096 5.979929 29 C 6.586789 7.142469 8.357168 6.633800 5.509513 30 C 7.548999 8.030378 9.460043 7.706634 6.310262 31 C 8.923412 9.354794 10.760574 9.011831 7.720642 32 H 1.094147 2.815003 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133590 35 H 2.167495 4.190907 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092850 3.427756 5.608217 6.468626 41 H 5.633717 5.711317 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408215 5.626194 43 H 4.947976 5.465536 7.199424 5.796796 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362581 6.835268 8.594904 6.947833 4.863973 46 H 4.570997 5.313987 6.256744 4.578234 3.716739 47 H 8.305870 8.710965 10.422547 8.681303 6.876334 48 H 7.049164 7.596820 8.616419 6.950404 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782009 4.309081 6.827806 4.543886 4.997721 22 C 6.662683 7.301185 1.373790 8.015560 8.567315 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925298 7.809834 1.470284 9.276094 9.178014 25 C 4.912315 4.342182 7.250779 5.585274 5.076634 26 C 9.127102 9.158250 2.511239 10.494060 10.524936 27 C 8.141674 7.607470 2.482774 9.440391 8.975661 28 C 10.326687 10.156564 3.780616 11.685560 11.535625 29 C 9.463154 8.776843 3.762802 10.745072 10.134858 30 C 10.483391 9.991471 4.273868 11.805621 11.364490 31 C 11.830087 11.210612 5.702421 13.137791 12.573783 32 H 2.737822 3.858827 4.307627 3.969754 4.826330 33 H 4.140020 4.492552 3.632072 5.471891 5.749143 34 H 2.893271 4.122075 4.798589 4.169403 5.116593 35 H 4.550979 3.846254 4.098335 5.569154 4.994353 36 H 3.348032 3.009739 5.347770 4.130031 3.849011 37 H 4.528143 4.636828 4.296960 5.490138 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715223 4.803167 7.102708 4.405633 5.371480 43 H 7.581470 8.341004 2.220580 8.923395 9.593664 44 H 5.798615 4.892378 7.953326 6.368242 5.533437 45 H 9.240184 9.540814 2.745885 10.611486 10.883322 46 H 7.392169 6.661601 2.670900 8.643613 8.015192 47 H 11.250878 11.180208 4.655768 12.619477 12.558912 48 H 9.811417 8.868695 4.630110 11.037447 10.191890 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823647 2.538608 9.812090 0.000000 25 C 2.091004 7.662904 5.632882 7.947057 0.000000 26 C 8.830062 3.025595 11.106147 1.403782 9.024577 27 C 8.033647 3.778127 9.784127 1.403217 7.808673 28 C 9.876273 4.409580 12.213752 2.425958 9.857679 29 C 9.168264 4.960034 11.019577 2.426841 8.752891 30 C 10.034896 5.219180 12.180258 2.803777 9.738319 31 C 11.263821 6.624104 13.452018 4.232348 10.818212 32 H 4.950264 4.211275 4.844385 5.688426 6.038170 33 H 3.198201 3.824864 6.132031 4.664034 3.871289 34 H 2.646796 4.614958 5.108078 6.065525 4.137734 35 H 6.410640 4.871334 5.727619 4.901473 6.527762 36 H 6.153623 5.781526 4.316181 6.398546 6.582318 37 H 7.009713 4.634096 5.932929 5.355589 7.593208 38 H 3.677139 5.671138 5.124484 5.635225 3.138936 39 H 4.687763 7.285964 3.372922 7.434892 4.276758 40 H 5.058224 8.515229 2.162735 9.990031 6.336397 41 H 5.779345 9.439990 2.145526 9.850678 5.539496 42 H 1.081145 6.945166 5.175804 8.213282 3.150622 43 H 7.614979 1.080595 9.826208 2.948836 8.471445 44 H 3.136752 8.480552 6.223361 8.508608 1.081491 45 H 8.948224 2.727842 11.342759 2.165836 9.368773 46 H 7.467920 4.044526 8.888576 2.147345 7.142553 47 H 10.706099 5.068218 13.198758 3.408811 10.746276 48 H 9.523257 5.902199 11.179735 3.409988 8.888157 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141272 8.078498 7.520845 8.394519 33 H 5.708882 5.020667 6.821942 6.255315 7.063208 34 H 7.066264 6.558330 8.293721 7.864180 8.652227 35 H 6.255161 4.669600 7.192840 5.859435 7.028242 36 H 7.706683 6.350796 8.763930 7.593270 8.719436 37 H 6.541393 5.516075 7.633002 6.770950 7.737923 38 H 6.935016 5.329357 7.797749 6.404671 7.571105 39 H 8.812792 7.054108 9.703369 8.131151 9.404831 40 H 11.149468 10.262020 12.389702 11.594146 12.599200 41 H 11.223870 9.516811 12.161589 10.598446 11.881933 42 H 9.152425 8.580939 10.278423 9.771263 10.565900 43 H 2.917166 4.325206 4.254201 5.325419 5.300664 44 H 9.583548 8.222468 10.304533 9.046218 10.061729 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383015 3.251865 0.000000 34 H 10.015423 2.606351 1.778875 0.000000 35 H 8.269181 3.059450 4.266361 4.749418 0.000000 36 H 9.998143 2.496823 4.716716 4.527012 1.776029 37 H 9.045546 2.473856 4.854833 4.877627 1.774130 38 H 8.741004 4.034335 2.601022 3.460933 3.492715 39 H 10.555330 4.319348 4.530198 4.581149 3.546231 40 H 13.958051 4.494157 6.149627 4.650795 6.438169 41 H 13.028380 5.806309 6.602087 6.116051 5.556428 42 H 11.840643 4.914937 3.580306 2.546704 6.846371 43 H 6.634976 5.143112 4.667211 5.397806 5.926902 44 H 11.045080 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844878 5.867784 7.051977 6.736346 46 H 4.596554 5.573829 4.583549 6.086289 3.783212 47 H 2.676188 8.956408 7.685616 9.113492 8.221669 48 H 2.676179 8.048933 6.776371 8.410643 6.060032 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171467 4.712196 2.412099 0.000000 40 H 4.931209 6.132748 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508446 5.357773 4.701717 43 H 6.815418 5.592401 6.667596 8.347269 9.354876 44 H 7.266356 8.338940 3.662966 4.661072 7.154618 45 H 8.031810 6.782225 7.433287 9.307377 11.178172 46 H 5.500982 4.869483 4.466332 6.052982 9.516987 47 H 9.758077 8.562499 8.810624 10.753747 13.285682 48 H 7.826431 7.161896 6.521139 8.117845 11.943960 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485516 7.610390 0.000000 44 H 5.807096 4.167826 9.291362 0.000000 45 H 11.654795 9.148434 2.249657 10.009474 0.000000 46 H 8.508408 8.075710 4.798842 7.533142 4.298456 47 H 13.207264 11.061192 4.700571 11.198668 2.451503 48 H 10.550680 10.212879 6.348173 9.066721 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3004840588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1619 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 1 cycles NFock= 1 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 0.000000453 -0.000003171 -0.000002070 2 9 0.000000291 -0.000002302 -0.000000811 3 9 -0.000000213 0.000001428 -0.000000214 4 8 -0.000000188 0.000001448 0.000000602 5 7 -0.000000234 -0.000000934 0.000003169 6 7 0.000000148 -0.000000146 -0.000001367 7 7 -0.000000157 0.000000450 0.000003403 8 7 0.000000045 -0.000001320 0.000005458 9 7 -0.000000274 0.000002493 -0.000000016 10 6 -0.000000049 0.000000041 0.000000008 11 6 0.000000063 -0.000000384 -0.000001702 12 6 0.000000179 -0.000001496 0.000001310 13 6 -0.000000103 0.000000420 -0.000000006 14 6 -0.000000030 0.000001099 -0.000002862 15 6 0.000000220 -0.000001096 -0.000001631 16 6 0.000000183 -0.000000767 -0.000000378 17 6 -0.000000201 0.000001961 0.000000385 18 6 0.000000130 -0.000001198 -0.000001508 19 6 0.000000104 -0.000000466 -0.000000427 20 6 -0.000000255 0.000002358 0.000000232 21 6 -0.000000027 -0.000001755 0.000003961 22 6 0.000000405 -0.000002851 -0.000001847 23 6 -0.000000146 0.000001096 -0.000000169 24 6 0.000000071 -0.000000440 -0.000001235 25 6 -0.000000158 0.000000258 0.000005036 26 6 0.000000190 -0.000001366 -0.000001219 27 6 -0.000000027 0.000001224 -0.000000790 28 6 0.000000168 -0.000000549 -0.000001097 29 6 -0.000000141 0.000001954 -0.000000344 30 6 -0.000000110 0.000001091 -0.000000709 31 6 -0.000000384 0.000001715 -0.000000175 32 1 0.000000241 -0.000001347 -0.000002119 33 1 0.000000168 -0.000001476 0.000001434 34 1 0.000000255 -0.000002502 0.000000898 35 1 -0.000000156 0.000002067 -0.000002434 36 1 -0.000000068 0.000001583 -0.000002902 37 1 0.000000065 0.000000724 -0.000004092 38 1 -0.000000266 0.000001553 0.000001822 39 1 -0.000000384 0.000002930 0.000000646 40 1 0.000000191 -0.000001445 -0.000000816 41 1 -0.000000459 0.000003564 0.000000529 42 1 0.000000308 -0.000002985 0.000003327 43 1 0.000000542 -0.000003819 -0.000002006 44 1 -0.000000370 0.000001171 0.000006079 45 1 0.000000374 -0.000002645 -0.000001590 46 1 -0.000000200 0.000001911 -0.000000633 47 1 0.000000206 -0.000001323 -0.000001057 48 1 -0.000000397 0.000003246 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000068 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 Trust test= 0.00D+00 RLast= 5.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-9.27528942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37985 0.62015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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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 0.000022 0.000004 NO Predicted change in Energy=-1.695658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751501 -1.714531 2.562682 2 9 0 -3.569182 -1.142770 1.731905 3 9 0 -7.010352 -1.112164 -1.438190 4 8 0 -0.873563 0.290275 -1.258488 5 7 0 -2.130709 2.040705 0.730757 6 7 0 1.550275 -1.017727 0.229848 7 7 0 -1.823379 2.743139 -0.382134 8 7 0 -3.484772 3.761556 0.751184 9 7 0 8.660967 0.929673 -1.670662 10 6 0 -1.561303 -0.209816 -0.138807 11 6 0 -0.886715 -1.562269 0.256157 12 6 0 -1.438140 0.801584 1.025628 13 6 0 -3.038213 -0.457601 -0.476239 14 6 0 -0.805312 -2.513693 -0.940760 15 6 0 0.478422 -1.383345 0.866191 16 6 0 -3.968979 -0.907491 0.461856 17 6 0 -3.519371 -0.242472 -1.770088 18 6 0 2.652166 -0.968563 1.055218 19 6 0 -5.304171 -1.134878 0.170780 20 6 0 -4.851012 -0.456592 -2.113586 21 6 0 -3.122132 2.659639 1.390325 22 6 0 2.404214 -1.316054 2.361001 23 6 0 -5.722423 -0.899771 -1.130720 24 6 0 3.948875 -0.565544 0.491432 25 6 0 -2.665698 3.762725 -0.326407 26 6 0 5.113790 -0.522406 1.273555 27 6 0 4.033882 -0.212378 -0.863952 28 6 0 6.325746 -0.139139 0.723671 29 6 0 5.240892 0.172517 -1.425732 30 6 0 6.396821 0.211576 -0.633206 31 6 0 7.644696 0.607343 -1.205040 32 1 0 -1.527031 -2.012015 1.020932 33 1 0 -0.380148 1.026605 1.182495 34 1 0 -1.859316 0.401266 1.947617 35 1 0 -0.152186 -2.100505 -1.710771 36 1 0 -1.796842 -2.677952 -1.370272 37 1 0 -0.403923 -3.479710 -0.623592 38 1 0 -1.072267 1.245537 -1.315176 39 1 0 -2.815633 0.095733 -2.522176 40 1 0 -5.989073 -1.482684 0.934838 41 1 0 -5.210891 -0.286096 -3.121957 42 1 0 -3.535516 2.282932 2.315571 43 1 0 3.087325 -1.361074 3.197074 44 1 0 -2.680008 4.529059 -1.089395 45 1 0 5.080863 -0.791358 2.324042 46 1 0 3.135457 -0.244129 -1.469724 47 1 0 7.219345 -0.109991 1.337890 48 1 0 5.294617 0.443668 -2.474793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436823 0.000000 3 F 8.753067 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075912 3.634008 6.201276 2.932834 0.000000 6 N 2.562360 5.336727 8.722133 3.130656 4.811918 7 N 5.930664 4.755763 6.548534 2.772488 1.351441 8 N 7.156470 5.002135 6.401267 4.786123 2.189802 9 N 9.352683 12.862699 15.805486 9.564831 11.111322 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833195 3.090216 6.369641 2.392957 3.841118 12 C 3.672587 2.969963 6.386108 2.407773 1.449835 13 C 5.017653 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081855 6.380771 2.822737 5.029233 15 C 1.749953 4.146135 7.839990 3.023761 4.306974 16 C 5.229505 1.352117 3.591937 3.738426 3.484739 17 C 6.259409 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260465 9.980078 4.400986 5.660111 19 C 6.536693 2.333959 2.345283 4.868691 4.524242 20 C 7.405272 4.111171 2.355564 4.136315 4.661205 21 C 5.959264 3.843807 6.111076 4.205492 1.342025 22 C 1.711993 6.008930 10.154283 5.140508 5.872907 23 C 7.497783 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641541 11.141225 5.201016 6.618999 25 C 7.072795 5.396000 6.623943 4.017267 2.090255 26 C 4.702402 8.717163 12.437692 6.551343 7.703696 27 C 4.977179 8.087687 11.095696 4.948873 6.754381 28 C 6.077502 9.996670 13.545181 7.479533 8.732892 29 C 6.294682 9.450822 12.318422 6.117875 7.904497 30 C 6.767069 10.331951 13.496391 7.297648 8.827507 31 C 8.191640 11.723463 14.757422 8.524326 10.067789 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.270990 3.895892 7.443247 2.596929 2.072904 34 H 3.416324 2.313919 6.347230 3.356059 2.059650 35 H 4.384977 4.944202 6.934375 2.537868 5.198580 36 H 4.784387 3.888633 5.443987 3.110516 5.176052 37 H 3.821413 4.585685 7.064966 3.851810 5.940625 38 H 5.208255 4.606875 6.390206 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851443 40 H 6.938225 2.570356 2.609896 5.841447 5.229043 41 H 8.360960 5.195101 2.599138 4.755747 5.453891 42 H 5.866796 3.475232 6.139371 4.881657 2.131617 43 H 2.446111 6.819344 11.113537 6.186083 6.699454 44 H 8.005957 6.396875 7.120177 4.610762 3.131548 45 H 4.433122 8.677406 12.667074 7.032755 7.909861 46 H 4.909748 7.483993 10.182922 4.049994 6.147770 47 H 6.775520 10.845008 14.532558 8.508617 9.613408 48 H 7.118558 9.938813 12.446180 6.288829 8.243879 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613556 10.717765 12.704482 0.000000 10 C 3.235823 2.974531 4.501511 10.399030 0.000000 11 C 2.497227 4.452111 5.944582 10.053887 1.562112 12 C 3.588005 2.428959 3.609079 10.453629 1.547259 13 C 4.676165 3.424823 4.416702 11.841537 1.535095 14 C 3.026058 5.383568 7.030001 10.099503 2.553918 15 C 1.299030 4.887175 6.495393 8.873540 2.558842 16 C 5.525229 4.317756 4.702995 12.939797 2.577683 17 C 5.504732 3.703604 4.731833 12.237011 2.548759 18 C 1.377612 5.989425 7.754254 6.865815 4.444628 19 C 6.855702 5.240291 5.255678 14.236515 3.867899 20 C 6.839813 4.733156 5.278853 13.590125 3.844845 21 C 6.058145 2.198942 1.324473 12.296498 3.606689 22 C 2.315172 6.471041 7.940641 7.774610 4.816444 23 C 7.399811 5.388295 5.502419 14.509319 4.332995 24 C 2.454827 6.710397 8.605252 5.395751 5.557501 25 C 6.398170 1.323693 1.353545 11.752726 4.127465 26 C 3.746105 7.844068 9.620835 4.833157 6.830033 27 C 2.830775 6.578354 8.656268 4.833733 5.641981 28 C 4.880665 8.714274 10.557577 3.511189 7.934382 29 C 4.216429 7.589540 9.682839 3.511438 6.933413 30 C 5.073958 8.604856 10.590787 2.591975 7.984595 31 C 6.468517 9.740803 11.732047 1.163403 9.303496 32 H 3.329300 4.966680 6.102428 10.940453 2.143384 33 H 2.968730 2.734497 4.159889 9.481121 2.160950 34 H 4.073031 3.303543 3.919834 11.137662 2.194401 35 H 2.799426 5.293302 7.178517 9.319616 2.833970 36 H 4.064471 5.510476 6.986912 11.066660 2.768335 37 H 3.257087 6.387253 7.988589 10.134656 3.502392 38 H 3.793045 1.917693 4.052206 9.744845 1.934180 39 H 5.279639 3.545857 4.959928 11.538323 2.710563 40 H 7.586499 6.078240 5.814405 15.074209 4.730544 41 H 7.581771 5.306423 5.862098 14.000457 4.714285 42 H 6.411697 3.228129 2.153186 12.902541 4.016874 43 H 3.359291 7.332824 8.684248 7.746474 5.836372 44 H 7.099474 2.103222 2.150451 11.912648 4.961054 45 H 4.111196 8.214902 9.827156 5.633538 7.107896 46 H 2.449449 5.890388 8.050178 5.652385 4.881810 47 H 5.847230 9.636892 11.397860 3.494361 8.904515 48 H 4.844672 7.767409 9.924362 3.495017 7.272380 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906176 3.070691 0.000000 15 C 1.505907 2.910763 3.876318 2.488119 0.000000 16 C 3.157752 3.105467 1.395976 3.815234 4.491025 17 C 3.574690 3.638352 1.397083 3.634879 4.922795 18 C 3.676229 4.457005 5.914968 4.280830 2.221021 19 C 4.438904 4.407590 2.451919 4.834913 5.829556 20 C 4.749090 4.804724 2.442775 4.687737 6.175825 21 C 4.909983 2.534010 3.634321 6.129028 5.439157 22 C 3.914231 4.585988 6.197328 4.757838 2.438782 23 C 5.074092 5.089158 2.798008 5.178689 6.532380 24 C 4.942848 5.583398 7.054604 5.333737 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688961 8.337933 6.626023 4.732209 27 C 5.223900 5.877215 7.086959 5.359081 4.123816 28 C 7.366374 7.826497 9.445894 7.698105 5.979929 29 C 6.586790 7.142433 8.357162 6.633814 5.509513 30 C 7.548999 8.030346 9.460037 7.706646 6.310262 31 C 8.923412 9.354759 10.760567 9.011844 7.720642 32 H 1.094147 2.815007 2.634653 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133582 35 H 2.167495 4.190904 3.542930 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718958 38 H 3.222932 2.410461 2.733027 3.787250 3.751536 39 H 3.766806 3.870740 2.131098 3.653953 4.951718 40 H 5.147912 5.092849 3.427756 5.608228 6.468622 41 H 5.633716 5.711318 3.427793 5.397122 7.034029 42 H 5.103225 2.873557 3.943606 6.408222 5.626188 43 H 4.947976 5.465537 7.199423 5.796794 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982587 45 H 6.362581 6.835256 8.594902 6.947835 4.863973 46 H 4.570998 5.313952 6.256738 4.578250 3.716739 47 H 8.305870 8.710943 10.422542 8.681310 6.876334 48 H 7.049165 7.596780 8.616412 6.950422 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647960 6.826231 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160950 2.425645 0.000000 21 C 3.782013 4.309091 6.827786 4.543892 4.997731 22 C 6.662677 7.301187 1.373790 8.015553 8.567316 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809837 1.470284 9.276089 9.178018 25 C 4.912313 4.342186 7.250769 5.585271 5.076637 26 C 9.127094 9.158253 2.511239 10.494053 10.524939 27 C 8.141667 7.607471 2.482774 9.440388 8.975666 28 C 10.326678 10.156566 3.780616 11.685553 11.535628 29 C 9.463146 8.776844 3.762802 10.745068 10.134863 30 C 10.483382 9.991473 4.273868 11.805615 11.364494 31 C 11.830077 11.210614 5.702421 13.137784 12.573788 32 H 2.737819 3.858821 4.307627 3.969750 4.826323 33 H 4.140019 4.492552 3.632054 5.471890 5.749143 34 H 2.893270 4.122076 4.798570 4.169403 5.116594 35 H 4.550989 3.846263 4.098338 5.569167 4.994365 36 H 3.348045 3.009738 5.347773 4.130045 3.849014 37 H 4.528149 4.636828 4.296969 5.490144 5.579957 38 H 4.022973 2.899902 4.938867 5.077741 4.220618 39 H 3.352777 1.084096 6.620219 3.867717 2.148203 40 H 2.152983 3.867064 8.657356 1.083441 3.411882 41 H 3.843460 2.165800 8.929849 3.401653 1.084155 42 H 3.715232 4.803180 7.102684 4.405644 5.371494 43 H 7.581463 8.341007 2.220580 8.923386 9.593664 44 H 5.798612 4.892380 7.953320 6.368238 5.533438 45 H 9.240176 9.540817 2.745885 10.611478 10.883324 46 H 7.392162 6.661602 2.670900 8.643610 8.015197 47 H 11.250869 11.180210 4.655768 12.619469 12.558915 48 H 9.811409 8.868696 4.630110 11.037444 10.191895 21 22 23 24 25 21 C 0.000000 22 C 6.876689 0.000000 23 C 5.078049 8.854809 0.000000 24 C 7.823616 2.538608 9.812090 0.000000 25 C 2.091004 7.662908 5.632882 7.947035 0.000000 26 C 8.830032 3.025594 11.106146 1.403782 9.024559 27 C 8.033604 3.778127 9.784129 1.403217 7.808635 28 C 9.876234 4.409580 12.213751 2.425957 9.857651 29 C 9.168213 4.960033 11.019578 2.426841 8.752844 30 C 10.034848 5.219180 12.180259 2.803777 9.738277 31 C 11.263766 6.624104 13.452019 4.232348 10.818164 32 H 4.950268 4.211274 4.844380 5.688427 6.038172 33 H 3.198199 3.824865 6.132031 4.664005 3.871290 34 H 2.646796 4.614949 5.108078 6.065499 4.137734 35 H 6.410644 4.871331 5.727632 4.901480 6.527762 36 H 6.153631 5.781525 4.316191 6.398553 6.582316 37 H 7.009717 4.634095 5.932934 5.355604 7.593208 38 H 3.677141 5.671150 5.124482 5.635222 3.138937 39 H 4.687773 7.285970 3.372922 7.434898 4.276764 40 H 5.058227 8.515220 2.162735 9.990023 6.336393 41 H 5.779356 9.439992 2.145526 9.850684 5.539500 42 H 1.081145 6.945153 5.175817 8.213246 3.150622 43 H 7.614974 1.080595 9.826203 2.948836 8.471453 44 H 3.136752 8.480559 6.223358 8.508589 1.081491 45 H 8.948203 2.727842 11.342756 2.165836 9.368765 46 H 7.467876 4.044526 8.888578 2.147345 7.142510 47 H 10.706062 5.068218 13.198756 3.408811 10.746251 48 H 9.523199 5.902199 11.179738 3.409988 8.888100 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141274 8.078498 7.520846 8.394520 33 H 5.708860 5.020626 6.821912 6.255270 7.063168 34 H 7.066239 6.558297 8.293691 7.864144 8.652192 35 H 6.255166 4.669613 7.192848 5.859450 7.028254 36 H 7.706688 6.350808 8.763937 7.593283 8.719447 37 H 6.541405 5.516099 7.633019 6.770977 7.737946 38 H 6.935017 5.329342 7.797745 6.404652 7.571092 39 H 8.812799 7.054113 9.703376 8.131155 9.404836 40 H 11.149459 10.262015 12.389692 11.594140 12.599192 41 H 11.223876 9.516819 12.161597 10.598455 11.881942 42 H 9.152389 8.580893 10.278378 9.771209 10.565847 43 H 2.917165 4.325206 4.254200 5.325419 5.300664 44 H 9.583534 8.222431 10.304508 9.046173 10.061690 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794722 0.000000 33 H 8.382972 3.251870 0.000000 34 H 10.015386 2.606355 1.778875 0.000000 35 H 8.269194 3.059450 4.266353 4.749416 0.000000 36 H 9.998155 2.496823 4.716713 4.527016 1.776029 37 H 9.045571 2.473855 4.854831 4.877628 1.774130 38 H 8.740988 4.034335 2.601023 3.460933 3.492713 39 H 10.555335 4.319342 4.530199 4.581151 3.546237 40 H 13.958042 4.494154 6.149627 4.650794 6.438183 41 H 13.028389 5.806303 6.602088 6.116052 5.556440 42 H 11.840584 4.914944 3.580303 2.546704 6.846376 43 H 6.634976 5.143111 4.667216 5.397799 5.926898 44 H 11.045033 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844878 5.867772 7.051959 6.736347 46 H 4.596554 5.573830 4.583503 6.086255 3.783229 47 H 2.676188 8.956409 7.685590 9.113464 8.221675 48 H 2.676179 8.048935 6.776320 8.410603 6.060049 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990214 4.822129 0.000000 39 H 3.171459 4.712193 2.412099 0.000000 40 H 4.931227 6.132757 6.056462 4.951067 0.000000 41 H 4.521626 6.288714 4.768497 2.498557 4.300578 42 H 6.420186 7.187043 4.508448 5.357785 4.701726 43 H 6.815416 5.592398 6.667610 8.347276 9.354864 44 H 7.266353 8.338939 3.662967 4.661076 7.154613 45 H 8.031812 6.782231 7.433294 9.307384 11.178161 46 H 5.500996 4.869511 4.466311 6.052985 9.516983 47 H 9.758084 8.562514 8.810622 10.753754 13.285671 48 H 7.826446 7.161927 6.521113 8.117848 11.943955 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485519 7.610378 0.000000 44 H 5.807098 4.167826 9.291373 0.000000 45 H 11.654800 9.148405 2.249656 10.009471 0.000000 46 H 8.508416 8.075665 4.798842 7.533101 4.298456 47 H 13.207271 11.061147 4.700571 11.198647 2.451503 48 H 10.550690 10.212821 6.348173 9.066664 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010013210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3026 2459. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000499 -0.000003121 -0.000002032 2 9 0.000000299 -0.000002338 -0.000000740 3 9 -0.000000152 0.000001416 -0.000000227 4 8 -0.000000205 0.000001500 0.000000622 5 7 0.000000064 -0.000001119 0.000002913 6 7 0.000000043 -0.000000218 -0.000001377 7 7 -0.000000235 0.000000346 0.000003901 8 7 -0.000000156 -0.000001064 0.000005190 9 7 -0.000000262 0.000002419 -0.000000038 10 6 -0.000000045 0.000000129 0.000000096 11 6 0.000000151 -0.000000440 -0.000001668 12 6 0.000000108 -0.000001340 0.000001335 13 6 -0.000000016 0.000000389 0.000000090 14 6 -0.000000024 0.000001135 -0.000002829 15 6 0.000000148 -0.000001061 -0.000001738 16 6 0.000000120 -0.000000750 -0.000000505 17 6 -0.000000277 0.000001994 0.000000313 18 6 0.000000283 -0.000001219 -0.000001447 19 6 0.000000038 -0.000000491 -0.000000532 20 6 -0.000000258 0.000002362 0.000000260 21 6 0.000000169 -0.000001889 0.000003775 22 6 0.000000375 -0.000002795 -0.000001874 23 6 -0.000000142 0.000001069 -0.000000068 24 6 0.000000073 -0.000000440 -0.000001170 25 6 -0.000000205 0.000000320 0.000005112 26 6 0.000000211 -0.000001350 -0.000001286 27 6 -0.000000148 0.000001205 -0.000000645 28 6 0.000000143 -0.000000619 -0.000000996 29 6 -0.000000224 0.000001996 -0.000000505 30 6 -0.000000100 0.000001031 -0.000000496 31 6 -0.000000216 0.000001822 -0.000000265 32 1 0.000000238 -0.000001340 -0.000002138 33 1 0.000000118 -0.000001502 0.000001435 34 1 0.000000287 -0.000002495 0.000000867 35 1 -0.000000157 0.000002059 -0.000002454 36 1 -0.000000083 0.000001573 -0.000002912 37 1 0.000000074 0.000000714 -0.000004099 38 1 -0.000000245 0.000001513 0.000001799 39 1 -0.000000384 0.000002952 0.000000643 40 1 0.000000214 -0.000001452 -0.000000826 41 1 -0.000000448 0.000003567 0.000000533 42 1 0.000000227 -0.000003063 0.000003459 43 1 0.000000513 -0.000003813 -0.000002024 44 1 -0.000000379 0.000001203 0.000006071 45 1 0.000000377 -0.000002640 -0.000001628 46 1 -0.000000218 0.000001928 -0.000000670 47 1 0.000000188 -0.000001339 -0.000001102 48 1 -0.000000384 0.000003256 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 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= 6.23D-11 DEPred=-1.70D-11 R=-3.67D+00 Trust test=-3.67D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.62642872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84689 0.15311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 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0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 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0.00000 0.00000 2.11088 A73 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 -0.00000 -0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 -0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 -0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D5 -2.80458 -0.00000 0.00000 0.00000 0.00000 -2.80458 D6 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0.00593 -0.00000 -0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 -0.00000 -0.00000 -0.00001 -0.92419 D31 1.24686 -0.00000 -0.00000 -0.00001 -0.00001 1.24686 D32 -2.98856 -0.00000 -0.00000 -0.00000 -0.00001 -2.98857 D33 -2.99430 -0.00000 -0.00000 -0.00000 -0.00001 -2.99430 D34 -0.82325 -0.00000 -0.00000 -0.00000 -0.00001 -0.82325 D35 1.22451 -0.00000 -0.00000 -0.00000 -0.00001 1.22451 D36 1.17201 -0.00000 -0.00000 -0.00000 -0.00001 1.17201 D37 -2.94012 -0.00000 -0.00000 -0.00000 -0.00001 -2.94013 D38 -0.89236 -0.00000 -0.00000 -0.00000 -0.00001 -0.89236 D39 1.15754 0.00000 -0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11824 0.00000 -0.00000 -0.00000 -0.00000 -3.11824 D90 0.02370 0.00000 -0.00000 -0.00000 -0.00000 0.02370 D91 0.02244 0.00000 -0.00000 -0.00000 -0.00001 0.02244 D92 -3.11880 -0.00000 -0.00000 -0.00001 -0.00001 -3.11881 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D102 0.00232 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00000 0.00038 D104 -3.13962 0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13966 -0.00000 -0.00000 0.00000 0.00000 3.13966 D112 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000017 0.000004 NO Predicted change in Energy=-4.465748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714508 2.562689 2 9 0 -3.569187 -1.142783 1.731898 3 9 0 -7.010343 -1.112175 -1.438212 4 8 0 -0.873561 0.290289 -1.258476 5 7 0 -2.130723 2.040706 0.730770 6 7 0 1.550278 -1.017721 0.229850 7 7 0 -1.823388 2.743148 -0.382115 8 7 0 -3.484797 3.761548 0.751193 9 7 0 8.660977 0.929634 -1.670680 10 6 0 -1.561305 -0.209809 -0.138800 11 6 0 -0.886712 -1.562261 0.256162 12 6 0 -1.438150 0.801587 1.025640 13 6 0 -3.038211 -0.457599 -0.476239 14 6 0 -0.805307 -2.513682 -0.940757 15 6 0 0.478425 -1.383333 0.866196 16 6 0 -3.968980 -0.907498 0.461848 17 6 0 -3.519364 -0.242465 -1.770090 18 6 0 2.652169 -0.968553 1.055218 19 6 0 -5.304170 -1.134890 0.170765 20 6 0 -4.851003 -0.456589 -2.113595 21 6 0 -3.122156 2.659631 1.390332 22 6 0 2.404217 -1.316033 2.361004 23 6 0 -5.722417 -0.899777 -1.130736 24 6 0 3.948880 -0.565542 0.491429 25 6 0 -2.665714 3.762729 -0.326391 26 6 0 5.113794 -0.522396 1.273552 27 6 0 4.033889 -0.212394 -0.863959 28 6 0 6.325751 -0.139139 0.723664 29 6 0 5.240899 0.172491 -1.425743 30 6 0 6.396828 0.211558 -0.633217 31 6 0 7.644705 0.607314 -1.205054 32 1 0 -1.527027 -2.012010 1.020937 33 1 0 -0.380160 1.026612 1.182513 34 1 0 -1.859329 0.401264 1.947625 35 1 0 -0.152183 -2.100491 -1.710768 36 1 0 -1.796837 -2.677945 -1.370267 37 1 0 -0.403914 -3.479698 -0.623590 38 1 0 -1.072267 1.245551 -1.315160 39 1 0 -2.815625 0.095748 -2.522173 40 1 0 -5.989073 -1.482704 0.934818 41 1 0 -5.210878 -0.286089 -3.121966 42 1 0 -3.535546 2.282916 2.315572 43 1 0 3.087328 -1.361050 3.197077 44 1 0 -2.680021 4.529066 -1.089375 45 1 0 5.080865 -0.791335 2.324043 46 1 0 3.135463 -0.244151 -1.469732 47 1 0 7.219350 -0.109985 1.337884 48 1 0 5.294626 0.443629 -2.474807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611002 4.273456 6.297563 0.000000 5 N 5.075902 3.634011 6.201277 2.932834 0.000000 6 N 2.562361 5.336733 8.722132 3.130655 4.811930 7 N 5.930652 4.755767 6.548538 2.772488 1.351441 8 N 7.156462 5.002136 6.401262 4.786121 2.189802 9 N 9.352683 12.862713 15.805483 9.564837 11.111356 10 C 3.861508 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672579 2.969965 6.386108 2.407773 1.449835 13 C 5.017653 2.372189 4.139045 2.420111 2.919235 14 C 3.916180 4.081849 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306975 16 C 5.229509 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661203 21 C 5.959258 3.843807 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140500 5.872907 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641551 11.141224 5.201014 6.619017 25 C 7.072784 5.396004 6.623944 4.017266 2.090255 26 C 4.702402 8.717174 12.437693 6.551339 7.703709 27 C 4.977179 8.087698 11.095694 4.948878 6.754410 28 C 6.077502 9.996681 13.545180 7.479531 8.732911 29 C 6.294683 9.450834 12.318419 6.117882 7.904530 30 C 6.767069 10.331964 13.496389 7.297651 8.827535 31 C 8.191640 11.723477 14.757419 8.524331 10.067821 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270976 3.895894 7.443247 2.596929 2.072904 34 H 3.416320 2.313922 6.347230 3.356059 2.059650 35 H 4.384982 4.944196 6.934364 2.537870 5.198580 36 H 4.784390 3.888622 5.443978 3.110523 5.176051 37 H 3.821421 4.585679 7.064962 3.851812 5.940625 38 H 5.208243 4.606876 6.390208 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851440 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360961 5.195101 2.599138 4.755746 5.453889 42 H 5.866793 3.475229 6.139361 4.881654 2.131617 43 H 2.446110 6.819354 11.113541 6.186074 6.699453 44 H 8.005944 6.396879 7.120180 4.610761 3.131548 45 H 4.433122 8.677416 12.667076 7.032747 7.909865 46 H 4.909748 7.484004 10.182919 4.050004 6.147804 47 H 6.775520 10.845020 14.532558 8.508614 9.613424 48 H 7.118559 9.938826 12.446176 6.288840 8.243918 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961695 2.254286 0.000000 9 N 7.613557 10.717796 12.704528 0.000000 10 C 3.235826 2.974532 4.501510 10.399040 0.000000 11 C 2.497226 4.452112 5.944581 10.053887 1.562112 12 C 3.588017 2.428959 3.609080 10.453656 1.547259 13 C 4.676167 3.424826 4.416699 11.841542 1.535095 14 C 3.026054 5.383570 7.029999 10.099492 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525232 4.317760 4.702993 12.939805 2.577683 17 C 5.504731 3.703605 4.731827 12.237010 2.548759 18 C 1.377612 5.989429 7.754266 6.865815 4.444630 19 C 6.855704 5.240295 5.255676 14.236520 3.867899 20 C 6.839810 4.733158 5.278845 13.590121 3.844845 21 C 6.058158 2.198941 1.324473 12.296541 3.606687 22 C 2.315172 6.471035 7.940643 7.774610 4.816442 23 C 7.399811 5.388299 5.502414 14.509318 4.332995 24 C 2.454827 6.710408 8.605274 5.395752 5.557505 25 C 6.398178 1.323693 1.353545 11.752764 4.127465 26 C 3.746105 7.844074 9.620852 4.833157 6.830036 27 C 2.830775 6.578380 8.656302 4.833733 5.641990 28 C 4.880666 8.714287 10.557602 3.511189 7.934386 29 C 4.216429 7.589571 9.682879 3.511438 6.933423 30 C 5.073958 8.604879 10.590823 2.591975 7.984602 31 C 6.468518 9.740831 11.732088 1.163403 9.303505 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968746 2.734495 4.159890 9.481154 2.160950 34 H 4.073045 3.303543 3.919835 11.137691 2.194402 35 H 2.799422 5.293305 7.178514 9.319606 2.833970 36 H 4.064468 5.510481 6.986908 11.066650 2.768336 37 H 3.257078 6.387255 7.988587 10.134637 3.502392 38 H 3.793046 1.917694 4.052204 9.744857 1.934180 39 H 5.279636 3.545857 4.959920 11.538319 2.710563 40 H 7.586502 6.078245 5.814404 15.074215 4.730544 41 H 7.581767 5.306425 5.862089 14.000449 4.714285 42 H 6.411712 3.228129 2.153186 12.902587 4.016871 43 H 3.359291 7.332815 8.684249 7.746474 5.836370 44 H 7.099481 2.103222 2.150451 11.912685 4.961054 45 H 4.111196 8.214899 9.827164 5.633538 7.107896 46 H 2.449449 5.890421 8.050216 5.652385 4.881822 47 H 5.847230 9.636901 11.397883 3.494361 8.904519 48 H 4.844672 7.767449 9.924411 3.495017 7.272392 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491027 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914970 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175825 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585989 6.197329 4.757839 2.438782 23 C 5.074092 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583414 7.054607 5.333732 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174340 6.688974 8.337935 6.626020 4.732209 27 C 5.223899 5.877240 7.086963 5.359070 4.123816 28 C 7.366374 7.826514 9.445897 7.698099 5.979929 29 C 6.586789 7.142461 8.357167 6.633803 5.509513 30 C 7.548999 8.030369 9.460041 7.706637 6.310262 31 C 8.923412 9.354785 10.760572 9.011835 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787252 3.751532 39 H 3.766808 3.870739 2.131099 3.653955 4.951716 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626192 43 H 4.947976 5.465536 7.199424 5.796795 3.498554 44 H 6.490816 4.462022 5.036969 7.289509 6.982586 45 H 6.362581 6.835262 8.594903 6.947835 4.863973 46 H 4.570998 5.313981 6.256744 4.578237 3.716739 47 H 8.305870 8.710957 10.422545 8.681306 6.876334 48 H 7.049165 7.596811 8.616418 6.950408 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782010 4.309084 6.827800 4.543888 4.997724 22 C 6.662682 7.301185 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809835 1.470284 9.276093 9.178015 25 C 4.912315 4.342184 7.250776 5.585274 5.076636 26 C 9.127100 9.158250 2.511239 10.494058 10.524936 27 C 8.141673 7.607470 2.482774 9.440391 8.975663 28 C 10.326684 10.156564 3.780616 11.685558 11.535625 29 C 9.463153 8.776843 3.762802 10.745071 10.134859 30 C 10.483389 9.991471 4.273868 11.805620 11.364491 31 C 11.830084 11.210612 5.702421 13.137789 12.573784 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122076 4.798584 4.169404 5.116594 35 H 4.550981 3.846257 4.098336 5.569157 4.994356 36 H 3.348035 3.009739 5.347771 4.130034 3.849012 37 H 4.528144 4.636828 4.296963 5.490139 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715225 4.803170 7.102701 4.405636 5.371483 43 H 7.581469 8.341005 2.220580 8.923393 9.593664 44 H 5.798615 4.892379 7.953323 6.368242 5.533438 45 H 9.240181 9.540813 2.745885 10.611483 10.883321 46 H 7.392168 6.661603 2.670900 8.643613 8.015194 47 H 11.250875 11.180207 4.655768 12.619474 12.558912 48 H 9.811416 8.868696 4.630110 11.037447 10.191891 21 22 23 24 25 21 C 0.000000 22 C 6.876693 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823638 2.538608 9.812090 0.000000 25 C 2.091004 7.662905 5.632883 7.947050 0.000000 26 C 8.830052 3.025594 11.106146 1.403782 9.024569 27 C 8.033638 3.778127 9.784128 1.403217 7.808665 28 C 9.876260 4.409580 12.213751 2.425958 9.857668 29 C 9.168252 4.960033 11.019578 2.426841 8.752880 30 C 10.034883 5.219180 12.180258 2.803777 9.738307 31 C 11.263806 6.624104 13.452018 4.232348 10.818198 32 H 4.950265 4.211275 4.844384 5.688427 6.038171 33 H 3.198200 3.824864 6.132031 4.664026 3.871289 34 H 2.646796 4.614956 5.108078 6.065518 4.137734 35 H 6.410641 4.871333 5.727622 4.901475 6.527762 36 H 6.153625 5.781526 4.316183 6.398548 6.582318 37 H 7.009714 4.634096 5.932930 5.355594 7.593208 38 H 3.677140 5.671141 5.124484 5.635223 3.138936 39 H 4.687766 7.285966 3.372922 7.434893 4.276760 40 H 5.058225 8.515227 2.162735 9.990029 6.336397 41 H 5.779348 9.439990 2.145526 9.850679 5.539497 42 H 1.081145 6.945163 5.175807 8.213272 3.150622 43 H 7.614978 1.080595 9.826207 2.948836 8.471447 44 H 3.136753 8.480553 6.223361 8.508602 1.081491 45 H 8.948214 2.727841 11.342758 2.165836 9.368765 46 H 7.467912 4.044526 8.888577 2.147345 7.142546 47 H 10.706086 5.068218 13.198757 3.408811 10.746265 48 H 9.523244 5.902199 11.179736 3.409988 8.888145 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141273 8.078498 7.520845 8.394519 33 H 5.708874 5.020658 6.821932 6.255304 7.063197 34 H 7.066256 6.558323 8.293712 7.864171 8.652217 35 H 6.255163 4.669603 7.192843 5.859439 7.028246 36 H 7.706685 6.350799 8.763933 7.593273 8.719439 37 H 6.541398 5.516081 7.633008 6.770956 7.737930 38 H 6.935014 5.329354 7.797746 6.404667 7.571101 39 H 8.812793 7.054110 9.703370 8.131152 9.404832 40 H 11.149466 10.262020 12.389699 11.594145 12.599199 41 H 11.223871 9.516813 12.161590 10.598449 11.881934 42 H 9.152413 8.580928 10.278409 9.771250 10.565885 43 H 2.917165 4.325206 4.254200 5.325419 5.300664 44 H 9.583541 8.222459 10.304523 9.046207 10.061717 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.383003 3.251866 0.000000 34 H 10.015413 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998146 2.496823 4.716715 4.527013 1.776029 37 H 9.045553 2.473855 4.854833 4.877627 1.774130 38 H 8.740999 4.034335 2.601022 3.460932 3.492715 39 H 10.555331 4.319347 4.530198 4.581150 3.546233 40 H 13.958049 4.494156 6.149628 4.650795 6.438173 41 H 13.028381 5.806308 6.602087 6.116051 5.556431 42 H 11.840627 4.914939 3.580305 2.546704 6.846373 43 H 6.634976 5.143112 4.667212 5.397805 5.926900 44 H 11.045066 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844878 5.867777 7.051969 6.736347 46 H 4.596554 5.573829 4.583541 6.086283 3.783215 47 H 2.676188 8.956409 7.685606 9.113483 8.221672 48 H 2.676179 8.048933 6.776360 8.410634 6.060035 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171465 4.712195 2.412099 0.000000 40 H 4.931214 6.132750 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768497 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701720 43 H 6.815417 5.592400 6.667599 8.347271 9.354874 44 H 7.266356 8.338940 3.662967 4.661073 7.154618 45 H 8.031812 6.782229 7.433286 9.307377 11.178169 46 H 5.500985 4.869488 4.466329 6.052984 9.516987 47 H 9.758080 8.562505 8.810621 10.753748 13.285678 48 H 7.826434 7.161903 6.521134 8.117847 11.943959 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485517 7.610387 0.000000 44 H 5.807097 4.167826 9.291364 0.000000 45 H 11.654795 9.148422 2.249656 10.009468 0.000000 46 H 8.508410 8.075702 4.798842 7.533135 4.298456 47 H 13.207265 11.061177 4.700571 11.198658 2.451503 48 H 10.550683 10.212867 6.348173 9.066709 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006024331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2621. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2621. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3361 2812. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000411 -0.000003178 -0.000002106 2 9 0.000000310 -0.000002305 -0.000000786 3 9 -0.000000167 0.000001413 -0.000000215 4 8 -0.000000182 0.000001463 0.000000576 5 7 -0.000000045 -0.000000992 0.000003010 6 7 0.000000135 -0.000000283 -0.000001301 7 7 -0.000000103 0.000000470 0.000003558 8 7 0.000000031 -0.000001205 0.000005298 9 7 -0.000000344 0.000002415 0.000000001 10 6 0.000000006 0.000000035 0.000000074 11 6 0.000000080 -0.000000359 -0.000001682 12 6 0.000000136 -0.000001425 0.000001304 13 6 -0.000000068 0.000000445 -0.000000035 14 6 -0.000000021 0.000001076 -0.000002866 15 6 0.000000245 -0.000001022 -0.000001654 16 6 0.000000137 -0.000000795 -0.000000314 17 6 -0.000000268 0.000001985 0.000000315 18 6 0.000000125 -0.000001174 -0.000001532 19 6 0.000000072 -0.000000481 -0.000000489 20 6 -0.000000283 0.000002346 0.000000274 21 6 -0.000000064 -0.000001771 0.000003888 22 6 0.000000447 -0.000002805 -0.000001859 23 6 -0.000000127 0.000001119 -0.000000189 24 6 0.000000096 -0.000000447 -0.000001178 25 6 -0.000000253 0.000000170 0.000005179 26 6 0.000000167 -0.000001370 -0.000001278 27 6 -0.000000104 0.000001237 -0.000000751 28 6 0.000000095 -0.000000660 -0.000000886 29 6 -0.000000319 0.000001954 -0.000000442 30 6 -0.000000186 0.000001052 -0.000000620 31 6 -0.000000021 0.000001871 -0.000000342 32 1 0.000000238 -0.000001356 -0.000002119 33 1 0.000000137 -0.000001480 0.000001430 34 1 0.000000245 -0.000002506 0.000000898 35 1 -0.000000157 0.000002077 -0.000002433 36 1 -0.000000079 0.000001575 -0.000002907 37 1 0.000000066 0.000000726 -0.000004101 38 1 -0.000000267 0.000001571 0.000001809 39 1 -0.000000371 0.000002935 0.000000655 40 1 0.000000202 -0.000001452 -0.000000811 41 1 -0.000000451 0.000003566 0.000000534 42 1 0.000000248 -0.000003022 0.000003431 43 1 0.000000549 -0.000003806 -0.000002000 44 1 -0.000000367 0.000001164 0.000006087 45 1 0.000000389 -0.000002655 -0.000001599 46 1 -0.000000183 0.000001939 -0.000000630 47 1 0.000000239 -0.000001335 -0.000001072 48 1 -0.000000376 0.000003282 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000029 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= -4.87D-11 DEPred=-4.47D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.12253859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930406D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013434 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 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 -0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000906 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-2.902228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714524 2.562713 2 9 0 -3.569184 -1.142729 1.731926 3 9 0 -7.010351 -1.112181 -1.438173 4 8 0 -0.873556 0.290233 -1.258499 5 7 0 -2.130693 2.040716 0.730703 6 7 0 1.550271 -1.017731 0.229873 7 7 0 -1.823357 2.743121 -0.382206 8 7 0 -3.484745 3.761575 0.751085 9 7 0 8.660930 0.929754 -1.670658 10 6 0 -1.561299 -0.209829 -0.138807 11 6 0 -0.886718 -1.562276 0.256189 12 6 0 -1.438131 0.801598 1.025605 13 6 0 -3.038210 -0.457614 -0.476233 14 6 0 -0.805319 -2.513727 -0.940706 15 6 0 0.478420 -1.383345 0.866221 16 6 0 -3.968979 -0.907477 0.461871 17 6 0 -3.519365 -0.242514 -1.770089 18 6 0 2.652165 -0.968570 1.055237 19 6 0 -5.304172 -1.134866 0.170799 20 6 0 -4.851007 -0.456636 -2.113582 21 6 0 -3.122114 2.659673 1.390254 22 6 0 2.404218 -1.316055 2.361023 23 6 0 -5.722422 -0.899787 -1.130707 24 6 0 3.948870 -0.565545 0.491446 25 6 0 -2.665670 3.762714 -0.326505 26 6 0 5.113835 -0.522630 1.273506 27 6 0 4.033820 -0.212147 -0.863881 28 6 0 6.325782 -0.139341 0.723620 29 6 0 5.240821 0.172771 -1.425663 30 6 0 6.396799 0.211616 -0.633197 31 6 0 7.644666 0.607406 -1.205034 32 1 0 -1.527037 -2.012002 1.020975 33 1 0 -0.380138 1.026616 1.182468 34 1 0 -1.859312 0.401304 1.947602 35 1 0 -0.152191 -2.100559 -1.710725 36 1 0 -1.796850 -2.677992 -1.370214 37 1 0 -0.403935 -3.479739 -0.623516 38 1 0 -1.072253 1.245495 -1.315208 39 1 0 -2.815625 0.095670 -2.522183 40 1 0 -5.989076 -1.482650 0.934865 41 1 0 -5.210884 -0.286163 -3.121958 42 1 0 -3.535501 2.282992 2.315509 43 1 0 3.087330 -1.361056 3.197096 44 1 0 -2.679974 4.529028 -1.089512 45 1 0 5.080954 -0.791789 2.323942 46 1 0 3.135356 -0.243732 -1.469606 47 1 0 7.219421 -0.110368 1.337790 48 1 0 5.294502 0.444108 -2.474678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753073 4.678899 0.000000 4 O 4.611022 4.273457 6.297563 0.000000 5 N 5.075937 3.634009 6.201278 2.932833 0.000000 6 N 2.562360 5.336723 8.722129 3.130648 4.811904 7 N 5.930687 4.755764 6.548536 2.772484 1.351442 8 N 7.156498 5.002137 6.401269 4.786121 2.189801 9 N 9.352682 12.862677 15.805461 9.564794 11.111251 10 C 3.861524 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841118 12 C 3.672611 2.969963 6.386109 2.407773 1.449835 13 C 5.017663 2.372190 4.139045 2.420112 2.919236 14 C 3.916167 4.081857 6.380770 2.822736 5.029232 15 C 1.749953 4.146135 7.839990 3.023762 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484740 17 C 6.259417 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260465 9.980077 4.400985 5.660110 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405278 4.111172 2.355564 4.136315 4.661206 21 C 5.959293 3.843809 6.111078 4.205490 1.342025 22 C 1.711993 6.008938 10.154288 5.140515 5.872926 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641536 11.141219 5.201005 6.618982 25 C 7.072820 5.396002 6.623946 4.017264 2.090255 26 C 4.702404 8.717195 12.437711 6.551384 7.703801 27 C 4.977176 8.087637 11.095656 4.948782 6.754207 28 C 6.077503 9.996691 13.545191 7.479559 8.732964 29 C 6.294680 9.450773 12.318379 6.117789 7.904325 30 C 6.767069 10.331935 13.496374 7.297619 8.827455 31 C 8.191640 11.723444 14.757400 8.524293 10.067726 32 H 2.767164 2.330548 6.076497 3.305045 4.107698 33 H 3.271015 3.895892 7.443248 2.596929 2.072904 34 H 3.416350 2.313918 6.347229 3.356059 2.059650 35 H 4.384970 4.944202 6.934373 2.537866 5.198577 36 H 4.784379 3.888635 5.443985 3.110516 5.176052 37 H 3.821396 4.585688 7.064965 3.851809 5.940625 38 H 5.208269 4.606876 6.390208 0.977355 2.436888 39 H 6.469728 4.494322 4.497745 2.325164 3.851442 40 H 6.938232 2.570355 2.609897 5.841447 5.229045 41 H 8.360966 5.195101 2.599138 4.755747 5.453892 42 H 5.866826 3.475236 6.139373 4.881657 2.131617 43 H 2.446113 6.819353 11.113542 6.186089 6.699471 44 H 8.005981 6.396877 7.120180 4.610758 3.131548 45 H 4.433124 8.677472 12.667115 7.032840 7.910078 46 H 4.909743 7.483907 10.182856 4.049822 6.147465 47 H 6.775523 10.845051 14.532585 8.508671 9.613550 48 H 7.118556 9.938738 12.446115 6.288697 8.243612 6 7 8 9 10 6 N 0.000000 7 N 5.089205 0.000000 8 N 6.961667 2.254286 0.000000 9 N 7.613553 10.717681 12.704388 0.000000 10 C 3.235815 2.974530 4.501511 10.399000 0.000000 11 C 2.497226 4.452110 5.944582 10.053883 1.562112 12 C 3.587993 2.428959 3.609080 10.453579 1.547259 13 C 4.676160 3.424823 4.416703 11.841508 1.535096 14 C 3.026064 5.383565 7.030000 10.099518 2.553918 15 C 1.299030 4.887174 6.495393 8.873538 2.558842 16 C 5.525224 4.317757 4.702997 12.939773 2.577683 17 C 5.504727 3.703603 4.731833 12.236981 2.548759 18 C 1.377611 5.989423 7.754253 6.865814 4.444627 19 C 6.855698 5.240292 5.255681 14.236492 3.867899 20 C 6.839808 4.733157 5.278854 13.590096 3.844845 21 C 6.058131 2.198942 1.324472 12.296419 3.606689 22 C 2.315172 6.471059 7.940662 7.774610 4.816452 23 C 7.399807 5.388296 5.502421 14.509293 4.332995 24 C 2.454826 6.710376 8.605232 5.395751 5.557492 25 C 6.398153 1.323693 1.353545 11.752629 4.127464 26 C 3.746102 7.844178 9.620962 4.833157 6.830072 27 C 2.830774 6.578156 8.656061 4.833733 5.641905 28 C 4.880662 8.714351 10.557667 3.511189 7.934406 29 C 4.216427 7.589342 9.682626 3.511438 6.933341 30 C 5.073955 8.604794 10.590721 2.591975 7.984571 31 C 6.468515 9.740729 11.731964 1.163403 9.303468 32 H 3.329301 4.966680 6.102430 10.940452 2.143384 33 H 2.968715 2.734497 4.159889 9.481067 2.160950 34 H 4.073022 3.303544 3.919835 11.137619 2.194401 35 H 2.799431 5.293297 7.178513 9.319630 2.833968 36 H 4.064476 5.510474 6.986911 11.066673 2.768335 37 H 3.257096 6.387251 7.988589 10.134688 3.502392 38 H 3.793033 1.917689 4.052202 9.744788 1.934180 39 H 5.279633 3.545856 4.959926 11.538289 2.710562 40 H 7.586495 6.078242 5.814408 15.074187 4.730544 41 H 7.581766 5.306424 5.862098 14.000427 4.714285 42 H 6.411686 3.228130 2.153185 12.902470 4.016876 43 H 3.359291 7.332838 8.684267 7.746474 5.836379 44 H 7.099457 2.103222 2.150451 11.912541 4.961052 45 H 4.111191 8.215128 9.827420 5.633540 7.107976 46 H 2.449448 5.890039 8.049825 5.652386 4.881674 47 H 5.847226 9.637044 11.398041 3.494361 8.904565 48 H 4.844671 7.767099 9.924027 3.495016 7.272272 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488119 0.000000 16 C 3.157752 3.105467 1.395976 3.815234 4.491025 17 C 3.574689 3.638352 1.397083 3.634877 4.922795 18 C 3.676229 4.457005 5.914967 4.280829 2.221021 19 C 4.438904 4.407590 2.451919 4.834913 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175825 21 C 4.909984 2.534010 3.634322 6.129028 5.439158 22 C 3.914232 4.586005 6.197335 4.757831 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942847 5.583385 7.054597 5.333740 3.585147 25 C 5.644441 3.478974 4.239383 6.575094 6.147342 26 C 6.174337 6.689043 8.337964 6.625978 4.732207 27 C 5.223898 5.877082 7.086898 5.359145 4.123813 28 C 7.366370 7.826552 9.445914 7.698071 5.979927 29 C 6.586787 7.142307 8.357102 6.633872 5.509510 30 C 7.548995 8.030308 9.460016 7.706657 6.310260 31 C 8.923408 9.354714 10.760542 9.011858 7.720640 32 H 1.094147 2.815008 2.634653 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236819 3.133583 35 H 2.167495 4.190902 3.542929 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443052 37 H 2.164169 4.703085 4.011775 1.093114 2.718958 38 H 3.222932 2.410460 2.733028 3.787249 3.751536 39 H 3.766805 3.870740 2.131098 3.653951 4.951717 40 H 5.147911 5.092849 3.427755 5.608228 6.468622 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103227 2.873559 3.943608 6.408225 5.626191 43 H 4.947978 5.465551 7.199430 5.796790 3.498555 44 H 6.490814 4.462021 5.036968 7.289505 6.982586 45 H 6.362575 6.835424 8.594967 6.947748 4.863970 46 H 4.570997 5.313716 6.256632 4.578377 3.716735 47 H 8.305865 8.711048 10.422584 8.681252 6.876333 48 H 7.049163 7.596587 8.616320 6.950516 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647959 6.826229 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759383 1.391800 8.160949 2.425645 0.000000 21 C 3.782015 4.309091 6.827787 4.543894 4.997732 22 C 6.662684 7.301192 1.373790 8.015559 8.567321 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925284 7.809829 1.470284 9.276083 9.178010 25 C 4.912315 4.342186 7.250767 5.585274 5.076638 26 C 9.127123 9.158279 2.511239 10.494077 10.524961 27 C 8.141615 7.607414 2.482773 9.440342 8.975616 28 C 10.326697 10.156582 3.780616 11.685569 11.535641 29 C 9.463094 8.776785 3.762801 10.745021 10.134811 30 C 10.483364 9.991450 4.273867 11.805598 11.364473 31 C 11.830055 11.210587 5.702420 13.137764 12.573762 32 H 2.737819 3.858821 4.307627 3.969750 4.826323 33 H 4.140019 4.492553 3.632054 5.471891 5.749144 34 H 2.893269 4.122075 4.798572 4.169402 5.116593 35 H 4.550988 3.846261 4.098336 5.569166 4.994362 36 H 3.348045 3.009737 5.347772 4.130045 3.849013 37 H 4.528150 4.636827 4.296967 5.490145 5.579956 38 H 4.022974 2.899904 4.938865 5.077743 4.220620 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657356 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715235 4.803181 7.102686 4.405647 5.371495 43 H 7.581470 8.341012 2.220579 8.923393 9.593669 44 H 5.798613 4.892379 7.953317 6.368241 5.533439 45 H 9.240237 9.540874 2.745884 10.611530 10.883372 46 H 7.392073 6.661502 2.670898 8.643534 8.015113 47 H 11.250908 11.180246 4.655768 12.619503 12.558946 48 H 9.811330 8.868605 4.630109 11.037373 10.191815 21 22 23 24 25 21 C 0.000000 22 C 6.876710 0.000000 23 C 5.078051 8.854814 0.000000 24 C 7.823599 2.538609 9.812083 0.000000 25 C 2.091004 7.662927 5.632884 7.947012 0.000000 26 C 8.830148 3.025597 11.106167 1.403782 9.024682 27 C 8.033421 3.778124 9.784084 1.403217 7.808422 28 C 9.876316 4.409582 12.213764 2.425957 9.857738 29 C 9.168028 4.960032 11.019531 2.426841 8.752624 30 C 10.034792 5.219180 12.180240 2.803776 9.738208 31 C 11.263697 6.624105 13.451996 4.232348 10.818078 32 H 4.950271 4.211275 4.844379 5.688426 6.038173 33 H 3.198199 3.824884 6.132031 4.663990 3.871290 34 H 2.646797 4.614967 5.108077 6.065489 4.137735 35 H 6.410641 4.871325 5.727630 4.901482 6.527757 36 H 6.153631 5.781520 4.316190 6.398555 6.582315 37 H 7.009718 4.634082 5.932934 5.355611 7.593206 38 H 3.677139 5.671160 5.124485 5.635205 3.138933 39 H 4.687773 7.285975 3.372923 7.434888 4.276763 40 H 5.058230 8.515225 2.162735 9.990018 6.336396 41 H 5.779357 9.439996 2.145526 9.850677 5.539501 42 H 1.081145 6.945176 5.175819 8.213232 3.150622 43 H 7.614994 1.080595 9.826209 2.948836 8.471469 44 H 3.136753 8.480578 6.223361 8.508565 1.081491 45 H 8.948445 2.727846 11.342803 2.165835 9.369020 46 H 7.467562 4.044522 8.888503 2.147345 7.142141 47 H 10.706223 5.068222 13.198786 3.408811 10.746426 48 H 9.522912 5.902196 11.179666 3.409988 8.887752 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789006 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810520 6.141278 8.078493 7.520850 8.394519 33 H 5.708957 5.020469 6.821977 6.255125 7.063126 34 H 7.066316 6.558183 8.293744 7.864034 8.652160 35 H 6.255120 4.669682 7.192812 5.859511 7.028264 36 H 7.706646 6.350864 8.763905 7.593335 8.719456 37 H 6.541327 5.516212 7.632963 6.771081 7.737970 38 H 6.935084 5.329202 7.797789 6.404517 7.571049 39 H 8.812825 7.054050 9.703391 8.131090 9.404811 40 H 11.149481 10.261974 12.389707 11.594097 12.599177 41 H 11.223896 9.516772 12.161607 10.598404 11.881920 42 H 9.152502 8.580726 10.278459 9.771041 10.565797 43 H 2.917170 4.325202 4.254203 5.325416 5.300664 44 H 9.583661 8.222206 10.304599 9.045937 10.061615 45 H 1.084870 3.405098 2.129863 3.874980 3.388649 46 H 3.393645 1.084037 3.872978 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382923 3.251870 0.000000 34 H 10.015347 2.606356 1.778876 0.000000 35 H 8.269206 3.059450 4.266351 4.749415 0.000000 36 H 9.998167 2.496823 4.716713 4.527016 1.776029 37 H 9.045600 2.473855 4.854831 4.877629 1.774130 38 H 8.740937 4.034336 2.601022 3.460932 3.492710 39 H 10.555305 4.319342 4.530199 4.581150 3.546233 40 H 13.958023 4.494154 6.149626 4.650793 6.438182 41 H 13.028363 5.806302 6.602089 6.116051 5.556437 42 H 11.840522 4.914949 3.580304 2.546707 6.846376 43 H 6.634976 5.143113 4.667230 5.397815 5.926894 44 H 11.044939 6.969110 4.766344 5.189957 7.122290 45 H 4.580833 6.844865 5.867971 7.052119 6.736261 46 H 4.596554 5.573839 4.583228 6.086056 3.783373 47 H 2.676188 8.956401 7.685712 9.113565 8.221616 48 H 2.676179 8.048942 6.776103 8.410437 6.060150 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990215 4.822128 0.000000 39 H 3.171457 4.712191 2.412101 0.000000 40 H 4.931226 6.132758 6.056463 4.951067 0.000000 41 H 4.521624 6.288712 4.768499 2.498558 4.300579 42 H 6.420189 7.187047 4.508447 5.357785 4.701729 43 H 6.815413 5.592389 6.667618 8.347280 9.354871 44 H 7.266350 8.338936 3.662963 4.661074 7.154616 45 H 8.031732 6.782078 7.433430 9.307442 11.178210 46 H 5.501105 4.869722 4.466051 6.052874 9.516914 47 H 9.758029 8.562414 8.810711 10.753790 13.285703 48 H 7.826533 7.162092 6.520902 8.117748 11.943890 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485523 7.610399 0.000000 44 H 5.807099 4.167826 9.291389 0.000000 45 H 11.654845 9.148642 2.249667 10.009733 0.000000 46 H 8.508336 8.075380 4.798836 7.532713 4.298455 47 H 13.207299 11.061305 4.700577 11.198831 2.451504 48 H 10.550612 10.212558 6.348169 9.066285 4.959818 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478953 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741270 0.0622988 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3020760179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000000 0.000006 -0.000000 Rot= 1.000000 0.000003 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3404 1505. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 5 cycles NFock= 5 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 0.000000657 -0.000003376 -0.000002008 2 9 0.000000287 -0.000002316 -0.000000828 3 9 -0.000000103 0.000001421 -0.000000196 4 8 -0.000000218 0.000001412 0.000000606 5 7 0.000000203 -0.000001283 0.000002714 6 7 0.000000148 -0.000000199 -0.000001479 7 7 -0.000000297 0.000000524 0.000004167 8 7 -0.000000243 -0.000000778 0.000005189 9 7 -0.000000082 0.000002495 -0.000000114 10 6 -0.000000036 0.000000184 -0.000000022 11 6 0.000000089 -0.000000370 -0.000001606 12 6 0.000000069 -0.000001356 0.000001456 13 6 0.000000040 0.000000384 0.000000142 14 6 0.000000031 0.000001136 -0.000002801 15 6 0.000000071 -0.000000954 -0.000001704 16 6 0.000000072 -0.000000769 -0.000000432 17 6 -0.000000277 0.000001964 0.000000309 18 6 0.000000356 -0.000001390 -0.000001483 19 6 0.000000174 -0.000000500 -0.000000402 20 6 -0.000000223 0.000002384 0.000000257 21 6 0.000000203 -0.000001901 0.000003833 22 6 0.000000211 -0.000002604 -0.000001911 23 6 -0.000000256 0.000001076 -0.000000190 24 6 -0.000000018 -0.000000448 -0.000001184 25 6 -0.000000234 0.000000145 0.000004976 26 6 0.000000129 -0.000001388 -0.000001251 27 6 -0.000000075 0.000001239 -0.000000679 28 6 0.000000293 -0.000000571 -0.000001037 29 6 -0.000000164 0.000002002 -0.000000549 30 6 -0.000000044 0.000001059 -0.000000555 31 6 -0.000000564 0.000001704 -0.000000098 32 1 0.000000200 -0.000001287 -0.000002176 33 1 0.000000123 -0.000001548 0.000001441 34 1 0.000000312 -0.000002500 0.000000880 35 1 -0.000000138 0.000002062 -0.000002490 36 1 -0.000000076 0.000001582 -0.000002902 37 1 0.000000072 0.000000719 -0.000004083 38 1 -0.000000291 0.000001467 0.000001805 39 1 -0.000000399 0.000002959 0.000000631 40 1 0.000000168 -0.000001450 -0.000000853 41 1 -0.000000445 0.000003569 0.000000544 42 1 0.000000254 -0.000003105 0.000003467 43 1 0.000000371 -0.000003845 -0.000001999 44 1 -0.000000370 0.000001203 0.000006095 45 1 0.000000525 -0.000002542 -0.000001654 46 1 -0.000000259 0.000001885 -0.000000640 47 1 0.000000144 -0.000001342 -0.000001113 48 1 -0.000000392 0.000003246 -0.000000072 ------------------------------------------------------------------- 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 0.000000330 RMS 0.000000072 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 8.55D-11 DEPred=-2.90D-11 R=-2.95D+00 Trust test=-2.95D+00 RLast= 4.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.38684489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41574 0.58426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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-3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14091 0.00000 0.00001 0.00000 0.00001 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-3.757223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714532 2.562695 2 9 0 -3.569184 -1.142754 1.731913 3 9 0 -7.010350 -1.112171 -1.438187 4 8 0 -0.873559 0.290259 -1.258490 5 7 0 -2.130702 2.040710 0.730737 6 7 0 1.550273 -1.017727 0.229860 7 7 0 -1.823366 2.743134 -0.382159 8 7 0 -3.484763 3.761562 0.751142 9 7 0 8.660951 0.929704 -1.670665 10 6 0 -1.561302 -0.209820 -0.138806 11 6 0 -0.886717 -1.562271 0.256172 12 6 0 -1.438137 0.801590 1.025621 13 6 0 -3.038211 -0.457606 -0.476236 14 6 0 -0.805315 -2.513706 -0.940736 15 6 0 0.478421 -1.383344 0.866205 16 6 0 -3.968979 -0.907485 0.461861 17 6 0 -3.519367 -0.242488 -1.770089 18 6 0 2.652166 -0.968566 1.055227 19 6 0 -5.304171 -1.134874 0.170785 20 6 0 -4.851008 -0.456609 -2.113586 21 6 0 -3.122128 2.659652 1.390294 22 6 0 2.404216 -1.316055 2.361011 23 6 0 -5.722421 -0.899778 -1.130718 24 6 0 3.948873 -0.565544 0.491438 25 6 0 -2.665685 3.762722 -0.326445 26 6 0 5.113809 -0.522495 1.273534 27 6 0 4.033856 -0.212286 -0.863924 28 6 0 6.325761 -0.139220 0.723648 29 6 0 5.240862 0.172619 -1.425706 30 6 0 6.396811 0.211592 -0.633205 31 6 0 7.644683 0.607368 -1.205041 32 1 0 -1.527034 -2.012009 1.020952 33 1 0 -0.380144 1.026609 1.182487 34 1 0 -1.859316 0.401282 1.947612 35 1 0 -0.152188 -2.100527 -1.710751 36 1 0 -1.796845 -2.677969 -1.370246 37 1 0 -0.403927 -3.479721 -0.623558 38 1 0 -1.072260 1.245521 -1.315187 39 1 0 -2.815628 0.095709 -2.522179 40 1 0 -5.989074 -1.482671 0.934846 41 1 0 -5.210885 -0.286122 -3.121959 42 1 0 -3.535517 2.282953 2.315542 43 1 0 3.087328 -1.361069 3.197083 44 1 0 -2.679991 4.529048 -1.089441 45 1 0 5.080901 -0.791530 2.324001 46 1 0 3.135414 -0.243970 -1.469676 47 1 0 7.219376 -0.110141 1.337847 48 1 0 5.294568 0.443844 -2.474748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611017 4.273457 6.297563 0.000000 5 N 5.075925 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336726 8.722131 3.130652 4.811912 7 N 5.930675 4.755766 6.548540 2.772487 1.351441 8 N 7.156485 5.002135 6.401266 4.786121 2.189802 9 N 9.352683 12.862691 15.805472 9.564814 11.111293 10 C 3.861519 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672600 2.969963 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919236 14 C 3.916171 4.081855 6.380769 2.822738 5.029233 15 C 1.749953 4.146136 7.839990 3.023761 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260466 9.980077 4.400985 5.660111 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661206 21 C 5.959280 3.843807 6.111074 4.205490 1.342025 22 C 1.711993 6.008936 10.154286 5.140510 5.872916 23 C 7.497788 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641540 11.141222 5.201010 6.618992 25 C 7.072808 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717178 12.437699 6.551358 7.703738 27 C 4.977178 8.087667 11.095677 4.948834 6.754310 28 C 6.077503 9.996680 13.545184 7.479541 8.732921 29 C 6.294682 9.450802 12.318402 6.117838 7.904427 30 C 6.767070 10.331946 13.496381 7.297634 8.827485 31 C 8.191640 11.723456 14.757410 8.524310 10.067763 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271002 3.895892 7.443248 2.596929 2.072904 34 H 3.416339 2.313919 6.347230 3.356059 2.059650 35 H 4.384973 4.944201 6.934372 2.537868 5.198579 36 H 4.784382 3.888632 5.443984 3.110518 5.176052 37 H 3.821403 4.585685 7.064965 3.851810 5.940625 38 H 5.208262 4.606876 6.390207 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325164 3.851443 40 H 6.938230 2.570356 2.609897 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866814 3.475230 6.139366 4.881655 2.131617 43 H 2.446111 6.819350 11.113540 6.186085 6.699462 44 H 8.005969 6.396878 7.120182 4.610760 3.131548 45 H 4.433124 8.677436 12.667092 7.032788 7.909949 46 H 4.909745 7.483958 10.182892 4.049922 6.147647 47 H 6.775522 10.845027 14.532568 8.508637 9.613465 48 H 7.118557 9.938782 12.446150 6.288773 8.243770 6 7 8 9 10 6 N 0.000000 7 N 5.089213 0.000000 8 N 6.961676 2.254286 0.000000 9 N 7.613555 10.717727 12.704446 0.000000 10 C 3.235819 2.974532 4.501510 10.399017 0.000000 11 C 2.497227 4.452111 5.944581 10.053884 1.562112 12 C 3.588000 2.428959 3.609080 10.453609 1.547259 13 C 4.676163 3.424826 4.416701 11.841523 1.535095 14 C 3.026061 5.383569 7.030000 10.099508 2.553918 15 C 1.299030 4.887174 6.495393 8.873539 2.558842 16 C 5.525227 4.317760 4.702994 12.939786 2.577683 17 C 5.504729 3.703607 4.731830 12.236996 2.548759 18 C 1.377612 5.989423 7.754256 6.865815 4.444628 19 C 6.855700 5.240296 5.255677 14.236504 3.867899 20 C 6.839810 4.733161 5.278850 13.590110 3.844845 21 C 6.058140 2.198942 1.324473 12.296469 3.606688 22 C 2.315172 6.471047 7.940652 7.774611 4.816447 23 C 7.399809 5.388300 5.502418 14.509305 4.332995 24 C 2.454826 6.710386 8.605245 5.395751 5.557497 25 C 6.398162 1.323693 1.353545 11.752685 4.127464 26 C 3.746104 7.844109 9.620888 4.833157 6.830049 27 C 2.830774 6.578272 8.656185 4.833733 5.641949 28 C 4.880664 8.714301 10.557615 3.511189 7.934391 29 C 4.216427 7.589457 9.682753 3.511438 6.933383 30 C 5.073957 8.604827 10.590761 2.591975 7.984584 31 C 6.468516 9.740769 11.732014 1.163403 9.303483 32 H 3.329300 4.966681 6.102428 10.940453 2.143384 33 H 2.968724 2.734496 4.159890 9.481101 2.160950 34 H 4.073028 3.303544 3.919835 11.137646 2.194401 35 H 2.799429 5.293302 7.178514 9.319621 2.833969 36 H 4.064473 5.510479 6.986910 11.066664 2.768336 37 H 3.257090 6.387254 7.988588 10.134667 3.502392 38 H 3.793039 1.917693 4.052203 9.744819 1.934180 39 H 5.279636 3.545860 4.959924 11.538305 2.710563 40 H 7.586497 6.078245 5.814405 15.074199 4.730544 41 H 7.581768 5.306428 5.862095 14.000440 4.714285 42 H 6.411694 3.228129 2.153186 12.902517 4.016873 43 H 3.359291 7.332829 8.684259 7.746476 5.836376 44 H 7.099465 2.103222 2.150451 11.912601 4.961053 45 H 4.111195 8.214990 9.827265 5.633539 7.107929 46 H 2.449447 5.890246 8.050036 5.652385 4.881754 47 H 5.847228 9.636950 11.397935 3.494361 8.904535 48 H 4.844671 7.767281 9.924227 3.495017 7.272335 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815233 4.491025 17 C 3.574690 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457006 5.914968 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834912 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175825 21 C 4.909983 2.534010 3.634319 6.129026 5.439158 22 C 3.914231 4.585996 6.197331 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942847 5.583394 7.054600 5.333738 3.585148 25 C 5.644441 3.478974 4.239384 6.575095 6.147342 26 C 6.174339 6.688995 8.337945 6.626005 4.732208 27 C 5.223898 5.877162 7.086933 5.359105 4.123814 28 C 7.366372 7.826520 9.445902 7.698091 5.979929 29 C 6.586787 7.142383 8.357136 6.633836 5.509511 30 C 7.548997 8.030331 9.460027 7.706649 6.310261 31 C 8.923410 9.354741 10.760555 9.011849 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608227 6.468622 41 H 5.633716 5.711319 3.427793 5.397121 7.034028 42 H 5.103224 2.873558 3.943602 6.408221 5.626190 43 H 4.947976 5.465544 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036969 7.289507 6.982586 45 H 6.362580 6.835325 8.594929 6.947801 4.863973 46 H 4.570996 5.313857 6.256693 4.578299 3.716736 47 H 8.305868 8.710986 10.422559 8.681286 6.876334 48 H 7.049163 7.596702 8.616372 6.950458 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647960 6.826230 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782012 4.309087 6.827789 4.543890 4.997728 22 C 6.662681 7.301189 1.373790 8.015557 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925288 7.809832 1.470284 9.276087 9.178013 25 C 4.912315 4.342186 7.250768 5.585274 5.076639 26 C 9.127106 9.158262 2.511239 10.494064 10.524946 27 C 8.141645 7.607445 2.482774 9.440368 8.975643 28 C 10.326686 10.156571 3.780616 11.685560 11.535632 29 C 9.463123 8.776817 3.762801 10.745047 10.134838 30 C 10.483374 9.991461 4.273868 11.805607 11.364483 31 C 11.830067 11.210599 5.702421 13.137775 12.573774 32 H 2.737819 3.858821 4.307628 3.969750 4.826324 33 H 4.140019 4.492553 3.632055 5.471891 5.749144 34 H 2.893269 4.122076 4.798573 4.169402 5.116593 35 H 4.550987 3.846261 4.098337 5.569164 4.994362 36 H 3.348043 3.009738 5.347773 4.130043 3.849014 37 H 4.528148 4.636828 4.296967 5.490144 5.579957 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715228 4.803175 7.102689 4.405640 5.371489 43 H 7.581467 8.341009 2.220580 8.923391 9.593666 44 H 5.798614 4.892381 7.953317 6.368242 5.533441 45 H 9.240203 9.540840 2.745885 10.611501 10.883344 46 H 7.392124 6.661559 2.670899 8.643577 8.015159 47 H 11.250885 11.180223 4.655769 12.619483 12.558926 48 H 9.811375 8.868655 4.630109 11.037412 10.191858 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078047 8.854812 0.000000 24 C 7.823611 2.538609 9.812086 0.000000 25 C 2.091004 7.662917 5.632885 7.947025 0.000000 26 C 8.830082 3.025597 11.106154 1.403782 9.024607 27 C 8.033532 3.778126 9.784108 1.403217 7.808548 28 C 9.876270 4.409582 12.213755 2.425957 9.857684 29 C 9.168140 4.960033 11.019556 2.426841 8.752753 30 C 10.034827 5.219181 12.180249 2.803777 9.738248 31 C 11.263740 6.624105 13.452007 4.232348 10.818127 32 H 4.950268 4.211275 4.844380 5.688427 6.038171 33 H 3.198200 3.824873 6.132031 4.664000 3.871290 34 H 2.646796 4.614959 5.108077 6.065497 4.137734 35 H 6.410641 4.871328 5.727629 4.901481 6.527760 36 H 6.153629 5.781522 4.316189 6.398553 6.582317 37 H 7.009716 4.634088 5.932933 5.355606 7.593207 38 H 3.677139 5.671154 5.124484 5.635213 3.138935 39 H 4.687770 7.285972 3.372922 7.434892 4.276763 40 H 5.058226 8.515223 2.162735 9.990022 6.336396 41 H 5.779353 9.439994 2.145526 9.850679 5.539501 42 H 1.081145 6.945168 5.175812 8.213244 3.150622 43 H 7.614987 1.080595 9.826206 2.948837 8.471460 44 H 3.136752 8.480566 6.223362 8.508577 1.081491 45 H 8.948304 2.727845 11.342776 2.165836 9.368867 46 H 7.467750 4.044524 8.888545 2.147345 7.142360 47 H 10.706130 5.068221 13.198768 3.408811 10.746319 48 H 9.523084 5.902198 11.179705 3.409988 8.887957 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078497 7.520847 8.394519 33 H 5.708900 5.020564 6.821939 6.255212 7.063152 34 H 7.066273 6.558252 8.293715 7.864101 8.652181 35 H 6.255147 4.669640 7.192833 5.859473 7.028257 36 H 7.706671 6.350829 8.763924 7.593302 8.719450 37 H 6.541373 5.516143 7.632995 6.771017 7.737954 38 H 6.935042 5.329283 7.797760 6.404595 7.571072 39 H 8.812808 7.054084 9.703379 8.131125 9.404823 40 H 11.149469 10.261997 12.389698 11.594121 12.599186 41 H 11.223882 9.516796 12.161598 10.598430 11.881929 42 H 9.152439 8.580829 10.278416 9.771144 10.565831 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583582 8.222338 10.304542 9.046074 10.061656 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382953 3.251868 0.000000 34 H 10.015372 2.606354 1.778875 0.000000 35 H 8.269198 3.059450 4.266353 4.749416 0.000000 36 H 9.998159 2.496823 4.716713 4.527015 1.776029 37 H 9.045581 2.473855 4.854830 4.877628 1.774130 38 H 8.740965 4.034335 2.601024 3.460932 3.492712 39 H 10.555318 4.319343 4.530199 4.581150 3.546234 40 H 13.958034 4.494154 6.149627 4.650793 6.438180 41 H 13.028374 5.806303 6.602089 6.116052 5.556436 42 H 11.840564 4.914943 3.580305 2.546705 6.846374 43 H 6.634977 5.143112 4.667223 5.397809 5.926896 44 H 11.044991 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844875 5.867853 7.052026 6.736314 46 H 4.596554 5.573832 4.583393 6.086176 3.783286 47 H 2.676188 8.956406 7.685640 9.113508 8.221651 48 H 2.676179 8.048936 6.776234 8.410537 6.060088 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712193 2.412100 0.000000 40 H 4.931224 6.132756 6.056463 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420183 7.187042 4.508446 5.357781 4.701722 43 H 6.815414 5.592392 6.667613 8.347278 9.354869 44 H 7.266354 8.338939 3.662965 4.661076 7.154617 45 H 8.031781 6.782169 7.433348 9.307407 11.178183 46 H 5.501038 4.869593 4.466204 6.052937 9.516953 47 H 9.758061 8.562473 8.810655 10.753766 13.285685 48 H 7.826480 7.161991 6.521025 8.117803 11.943926 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610393 0.000000 44 H 5.807101 4.167826 9.291379 0.000000 45 H 11.654818 9.148506 2.249663 10.009574 0.000000 46 H 8.508380 8.075552 4.798840 7.532943 4.298456 47 H 13.207280 11.061217 4.700575 11.198718 2.451503 48 H 10.550653 10.212717 6.348172 9.066508 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013805655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000003027 -0.000002078 2 9 0.000000295 -0.000002323 -0.000000788 3 9 -0.000000175 0.000001412 -0.000000218 4 8 -0.000000216 0.000001505 0.000000620 5 7 -0.000000032 -0.000001050 0.000003045 6 7 0.000000084 -0.000000142 -0.000001443 7 7 -0.000000234 0.000000249 0.000003755 8 7 -0.000000144 -0.000001146 0.000005262 9 7 -0.000000231 0.000002461 -0.000000050 10 6 -0.000000068 0.000000089 0.000000091 11 6 0.000000108 -0.000000397 -0.000001667 12 6 0.000000121 -0.000001327 0.000001314 13 6 -0.000000045 0.000000414 0.000000013 14 6 -0.000000021 0.000001117 -0.000002849 15 6 0.000000144 -0.000001211 -0.000001640 16 6 0.000000073 -0.000000766 -0.000000458 17 6 -0.000000191 0.000001979 0.000000411 18 6 0.000000220 -0.000001203 -0.000001437 19 6 0.000000142 -0.000000480 -0.000000457 20 6 -0.000000315 0.000002352 0.000000251 21 6 0.000000182 -0.000001923 0.000003803 22 6 0.000000391 -0.000002872 -0.000001873 23 6 -0.000000128 0.000001091 -0.000000125 24 6 0.000000101 -0.000000431 -0.000001154 25 6 -0.000000189 0.000000416 0.000005123 26 6 0.000000192 -0.000001381 -0.000001280 27 6 -0.000000108 0.000001242 -0.000000713 28 6 0.000000162 -0.000000601 -0.000001076 29 6 -0.000000151 0.000002006 -0.000000452 30 6 -0.000000048 0.000001057 -0.000000559 31 6 -0.000000384 0.000001742 -0.000000181 32 1 0.000000257 -0.000001341 -0.000002150 33 1 0.000000121 -0.000001497 0.000001441 34 1 0.000000291 -0.000002505 0.000000871 35 1 -0.000000155 0.000002064 -0.000002452 36 1 -0.000000077 0.000001580 -0.000002910 37 1 0.000000067 0.000000723 -0.000004093 38 1 -0.000000237 0.000001510 0.000001813 39 1 -0.000000384 0.000002945 0.000000635 40 1 0.000000193 -0.000001450 -0.000000844 41 1 -0.000000451 0.000003571 0.000000527 42 1 0.000000259 -0.000003041 0.000003398 43 1 0.000000513 -0.000003829 -0.000002010 44 1 -0.000000369 0.000001206 0.000006058 45 1 0.000000394 -0.000002647 -0.000001626 46 1 -0.000000232 0.000001937 -0.000000649 47 1 0.000000180 -0.000001352 -0.000001101 48 1 -0.000000401 0.000003270 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000031 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -3.91D-11 DEPred=-3.76D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.89775027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49465 0.50535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 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0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13895 -0.00000 0.00001 0.00000 0.00001 3.13895 D87 -3.14071 -0.00000 -0.00000 0.00000 -0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D89 -3.11816 0.00000 0.00006 -0.00000 0.00006 -3.11810 D90 0.02378 0.00000 0.00006 -0.00000 0.00006 0.02384 D91 0.02252 0.00000 0.00006 0.00000 0.00006 0.02259 D92 -3.11872 0.00000 0.00006 0.00000 0.00006 -3.11866 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D102 0.00233 0.00000 0.00001 -0.00000 0.00001 0.00233 D103 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00001 -0.00000 0.00001 -3.13960 D105 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D106 0.00054 0.00000 -0.00000 0.00000 -0.00000 0.00054 D107 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00001 0.00000 -0.00001 3.13964 D112 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00116 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.080580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714533 2.562705 2 9 0 -3.569187 -1.142742 1.731919 3 9 0 -7.010348 -1.112176 -1.438185 4 8 0 -0.873556 0.290245 -1.258492 5 7 0 -2.130695 2.040713 0.730721 6 7 0 1.550271 -1.017729 0.229869 7 7 0 -1.823355 2.743129 -0.382180 8 7 0 -3.484752 3.761569 0.751109 9 7 0 8.660936 0.929733 -1.670666 10 6 0 -1.561300 -0.209825 -0.138804 11 6 0 -0.886718 -1.562274 0.256184 12 6 0 -1.438134 0.801593 1.025615 13 6 0 -3.038210 -0.457610 -0.476234 14 6 0 -0.805318 -2.513719 -0.940717 15 6 0 0.478420 -1.383346 0.866216 16 6 0 -3.968980 -0.907481 0.461865 17 6 0 -3.519364 -0.242501 -1.770089 18 6 0 2.652165 -0.968569 1.055233 19 6 0 -5.304172 -1.134870 0.170789 20 6 0 -4.851005 -0.456622 -2.113586 21 6 0 -3.122121 2.659662 1.390271 22 6 0 2.404218 -1.316058 2.361018 23 6 0 -5.722420 -0.899782 -1.130716 24 6 0 3.948870 -0.565545 0.491442 25 6 0 -2.665671 3.762719 -0.326476 26 6 0 5.113822 -0.522563 1.273519 27 6 0 4.033835 -0.212213 -0.863901 28 6 0 6.325771 -0.139280 0.723631 29 6 0 5.240837 0.172699 -1.425685 30 6 0 6.396802 0.211606 -0.633203 31 6 0 7.644670 0.607390 -1.205041 32 1 0 -1.527037 -2.012005 1.020967 33 1 0 -0.380141 1.026611 1.182481 34 1 0 -1.859316 0.401293 1.947608 35 1 0 -0.152191 -2.100546 -1.710735 36 1 0 -1.796849 -2.677983 -1.370225 37 1 0 -0.403932 -3.479732 -0.623532 38 1 0 -1.072254 1.245507 -1.315195 39 1 0 -2.815624 0.095690 -2.522180 40 1 0 -5.989077 -1.482661 0.934852 41 1 0 -5.210881 -0.286142 -3.121960 42 1 0 -3.535513 2.282972 2.315520 43 1 0 3.087330 -1.361067 3.197090 44 1 0 -2.679973 4.529040 -1.089477 45 1 0 5.080930 -0.791662 2.323970 46 1 0 3.135381 -0.243847 -1.469638 47 1 0 7.219399 -0.110256 1.337814 48 1 0 5.294529 0.443982 -2.474713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611020 4.273457 6.297562 0.000000 5 N 5.075935 3.634012 6.201280 2.932833 0.000000 6 N 2.562360 5.336725 8.722129 3.130647 4.811905 7 N 5.930683 4.755768 6.548543 2.772487 1.351441 8 N 7.156497 5.002138 6.401268 4.786120 2.189802 9 N 9.352683 12.862684 15.805461 9.564799 11.111266 10 C 3.861524 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672609 2.969964 6.386109 2.407773 1.449835 13 C 5.017663 2.372190 4.139045 2.420111 2.919236 14 C 3.916167 4.081854 6.380768 2.822738 5.029233 15 C 1.749954 4.146137 7.839990 3.023761 4.306974 16 C 5.229516 1.352117 3.591937 3.738426 3.484742 17 C 6.259417 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980076 4.400983 5.660110 19 C 6.536704 2.333959 2.345283 4.868691 4.524246 20 C 7.405279 4.111171 2.355564 4.136314 4.661207 21 C 5.959292 3.843809 6.111075 4.205489 1.342025 22 C 1.711993 6.008940 10.154288 5.140512 5.872923 23 C 7.497792 3.590282 1.341047 4.994394 5.001195 24 C 3.979127 7.641539 11.141218 5.201004 6.618984 25 C 7.072817 5.396005 6.623951 4.017264 2.090255 26 C 4.702404 8.717189 12.437704 6.551369 7.703768 27 C 4.977177 8.087651 11.095662 4.948803 6.754253 28 C 6.077504 9.996688 13.545186 7.479547 8.732940 29 C 6.294681 9.450787 12.318385 6.117808 7.904369 30 C 6.767070 10.331941 13.496373 7.297622 8.827465 31 C 8.191640 11.723450 14.757400 8.524296 10.067739 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271011 3.895893 7.443248 2.596930 2.072904 34 H 3.416350 2.313920 6.347230 3.356059 2.059650 35 H 4.384970 4.944200 6.934370 2.537867 5.198578 36 H 4.784379 3.888631 5.443983 3.110519 5.176053 37 H 3.821396 4.585685 7.064964 3.851810 5.940625 38 H 5.208267 4.606877 6.390209 0.977354 2.436888 39 H 6.469727 4.494322 4.497744 2.325163 3.851442 40 H 6.938235 2.570356 2.609897 5.841447 5.229048 41 H 8.360967 5.195101 2.599138 4.755746 5.453893 42 H 5.866828 3.475231 6.139366 4.881654 2.131617 43 H 2.446111 6.819355 11.113543 6.186086 6.699468 44 H 8.005977 6.396881 7.120188 4.610759 3.131548 45 H 4.433126 8.677459 12.667105 7.032813 7.910014 46 H 4.909743 7.483930 10.182868 4.049866 6.147549 47 H 6.775524 10.845042 14.532575 8.508651 9.613506 48 H 7.118556 9.938758 12.446125 6.288728 8.243683 6 7 8 9 10 6 N 0.000000 7 N 5.089205 0.000000 8 N 6.961669 2.254286 0.000000 9 N 7.613553 10.717694 12.704410 0.000000 10 C 3.235816 2.974532 4.501510 10.399005 0.000000 11 C 2.497226 4.452111 5.944581 10.053882 1.562112 12 C 3.587995 2.428959 3.609080 10.453591 1.547259 13 C 4.676160 3.424828 4.416701 11.841512 1.535096 14 C 3.026063 5.383568 7.029999 10.099512 2.553918 15 C 1.299030 4.887172 6.495394 8.873538 2.558842 16 C 5.525225 4.317762 4.702996 12.939777 2.577683 17 C 5.504726 3.703609 4.731830 12.236982 2.548759 18 C 1.377611 5.989419 7.754254 6.865814 4.444627 19 C 6.855699 5.240299 5.255680 14.236495 3.867899 20 C 6.839807 4.733163 5.278851 13.590096 3.844845 21 C 6.058134 2.198941 1.324473 12.296440 3.606687 22 C 2.315172 6.471051 7.940659 7.774611 4.816450 23 C 7.399807 5.388303 5.502420 14.509294 4.332996 24 C 2.454826 6.710374 8.605236 5.395751 5.557493 25 C 6.398153 1.323693 1.353545 11.752646 4.127465 26 C 3.746103 7.844139 9.620924 4.833157 6.830060 27 C 2.830773 6.578205 8.656117 4.833733 5.641924 28 C 4.880663 8.714319 10.557639 3.511189 7.934397 29 C 4.216427 7.589389 9.682682 3.511437 6.933358 30 C 5.073955 8.604802 10.590736 2.591975 7.984575 31 C 6.468514 9.740739 11.731983 1.163403 9.303472 32 H 3.329301 4.966681 6.102428 10.940452 2.143384 33 H 2.968718 2.734495 4.159890 9.481082 2.160950 34 H 4.073025 3.303544 3.919835 11.137632 2.194401 35 H 2.799431 5.293301 7.178512 9.319625 2.833969 36 H 4.064475 5.510480 6.986910 11.066668 2.768336 37 H 3.257094 6.387253 7.988588 10.134679 3.502392 38 H 3.793032 1.917692 4.052201 9.744796 1.934180 39 H 5.279632 3.545861 4.959922 11.538289 2.710562 40 H 7.586496 6.078248 5.814409 15.074191 4.730545 41 H 7.581764 5.306430 5.862095 14.000425 4.714285 42 H 6.411690 3.228129 2.153186 12.902492 4.016872 43 H 3.359291 7.332832 8.684267 7.746477 5.836378 44 H 7.099456 2.103222 2.150451 11.912557 4.961053 45 H 4.111194 8.215056 9.827345 5.633539 7.107954 46 H 2.449447 5.890132 8.049922 5.652386 4.881710 47 H 5.847227 9.636991 11.397987 3.494361 8.904549 48 H 4.844670 7.767177 9.924117 3.495016 7.272299 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457006 5.914967 4.280829 2.221021 19 C 4.438904 4.407592 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909983 2.534010 3.634318 6.129026 5.439159 22 C 3.914231 4.586002 6.197334 4.757832 2.438782 23 C 5.074091 5.089160 2.798008 5.178686 6.532380 24 C 4.942847 5.583389 7.054597 5.333739 3.585147 25 C 5.644441 3.478974 4.239385 6.575095 6.147341 26 C 6.174338 6.689019 8.337954 6.625991 4.732208 27 C 5.223897 5.877118 7.086912 5.359126 4.123813 28 C 7.366371 7.826536 9.445906 7.698080 5.979928 29 C 6.586786 7.142341 8.357114 6.633855 5.509510 30 C 7.548996 8.030317 9.460018 7.706653 6.310260 31 C 8.923408 9.354725 10.760544 9.011853 7.720640 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577798 34 H 2.768115 1.089819 2.828872 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092851 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943601 6.408220 5.626191 43 H 4.947977 5.465549 7.199429 5.796789 3.498554 44 H 6.490814 4.462021 5.036971 7.289507 6.982584 45 H 6.362578 6.835377 8.594950 6.947775 4.863973 46 H 4.570995 5.313782 6.256658 4.578338 3.716734 47 H 8.305867 8.711017 10.422570 8.681269 6.876334 48 H 7.049162 7.596640 8.616340 6.950487 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826228 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782013 4.309087 6.827789 4.543892 4.997728 22 C 6.662685 7.301191 1.373790 8.015560 8.567320 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925286 7.809828 1.470284 9.276085 9.178009 25 C 4.912318 4.342188 7.250765 5.585278 5.076641 26 C 9.127116 9.158268 2.511240 10.494071 10.524952 27 C 8.141628 7.607424 2.482773 9.440352 8.975624 28 C 10.326691 10.156573 3.780616 11.685564 11.535633 29 C 9.463106 8.776795 3.762801 10.745031 10.134818 30 C 10.483367 9.991450 4.273867 11.805601 11.364473 31 C 11.830059 11.210587 5.702420 13.137766 12.573762 32 H 2.737819 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632054 5.471892 5.749144 34 H 2.893270 4.122075 4.798574 4.169403 5.116593 35 H 4.550986 3.846259 4.098336 5.569163 4.994360 36 H 3.348042 3.009738 5.347772 4.130041 3.849013 37 H 4.528148 4.636828 4.296966 5.490143 5.579956 38 H 4.022975 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715228 4.803173 7.102690 4.405640 5.371487 43 H 7.581471 8.341011 2.220580 8.923394 9.593668 44 H 5.798618 4.892383 7.953313 6.368247 5.533445 45 H 9.240223 9.540857 2.745885 10.611518 10.883358 46 H 7.392094 6.661524 2.670898 8.643551 8.015130 47 H 11.250897 11.180232 4.655769 12.619494 12.558933 48 H 9.811348 8.868622 4.630109 11.037387 10.191828 21 22 23 24 25 21 C 0.000000 22 C 6.876709 0.000000 23 C 5.078048 8.854814 0.000000 24 C 7.823604 2.538609 9.812083 0.000000 25 C 2.091004 7.662922 5.632889 7.947013 0.000000 26 C 8.830116 3.025598 11.106160 1.403782 9.024641 27 C 8.033472 3.778125 9.784092 1.403217 7.808476 28 C 9.876293 4.409583 12.213758 2.425957 9.857705 29 C 9.168079 4.960033 11.019539 2.426841 8.752678 30 C 10.034806 5.219181 12.180241 2.803776 9.738219 31 C 11.263715 6.624105 13.451996 4.232348 10.818092 32 H 4.950268 4.211275 4.844380 5.688427 6.038172 33 H 3.198201 3.824879 6.132032 4.663994 3.871290 34 H 2.646797 4.614967 5.108077 6.065494 4.137735 35 H 6.410640 4.871326 5.727627 4.901481 6.527759 36 H 6.153629 5.781520 4.316187 6.398554 6.582318 37 H 7.009716 4.634083 5.932933 5.355609 7.593207 38 H 3.677138 5.671156 5.124485 5.635205 3.138933 39 H 4.687768 7.285973 3.372922 7.434886 4.276763 40 H 5.058229 8.515227 2.162735 9.990020 6.336401 41 H 5.779352 9.439995 2.145526 9.850674 5.539504 42 H 1.081145 6.945177 5.175811 8.213240 3.150622 43 H 7.614995 1.080595 9.826209 2.948837 8.471465 44 H 3.136752 8.480571 6.223367 8.508564 1.081491 45 H 8.948379 2.727847 11.342791 2.165836 9.368942 46 H 7.467649 4.044522 8.888518 2.147345 7.142240 47 H 10.706178 5.068222 13.198776 3.408811 10.746367 48 H 9.522990 5.902197 11.179678 3.409988 8.887841 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141276 8.078495 7.520848 8.394519 33 H 5.708928 5.020513 6.821958 6.255165 7.063137 34 H 7.066297 6.558216 8.293731 7.864066 8.652171 35 H 6.255133 4.669661 7.192822 5.859492 7.028260 36 H 7.706659 6.350847 8.763914 7.593318 8.719452 37 H 6.541350 5.516179 7.632979 6.771050 7.737963 38 H 6.935059 5.329236 7.797770 6.404548 7.571054 39 H 8.812813 7.054061 9.703381 8.131100 9.404811 40 H 11.149477 10.261983 12.389703 11.594107 12.599180 41 H 11.223886 9.516778 12.161598 10.598410 11.881918 42 H 9.152475 8.580775 10.278441 9.771090 10.565814 43 H 2.917171 4.325204 4.254205 5.325418 5.300666 44 H 9.583615 8.222261 10.304562 9.045992 10.061624 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382936 3.251867 0.000000 34 H 10.015359 2.606354 1.778875 0.000000 35 H 8.269201 3.059450 4.266353 4.749416 0.000000 36 H 9.998162 2.496823 4.716713 4.527015 1.776029 37 H 9.045591 2.473856 4.854830 4.877628 1.774130 38 H 8.740944 4.034335 2.601023 3.460932 3.492712 39 H 10.555304 4.319343 4.530199 4.581149 3.546233 40 H 13.958027 4.494154 6.149627 4.650794 6.438179 41 H 13.028360 5.806303 6.602089 6.116051 5.556434 42 H 11.840542 4.914943 3.580306 2.546706 6.846373 43 H 6.634978 5.143113 4.667227 5.397816 5.926894 44 H 11.044952 6.969110 4.766343 5.189957 7.122293 45 H 4.580832 6.844872 5.867913 7.052077 6.736287 46 H 4.596554 5.573834 4.583306 6.086113 3.783330 47 H 2.676188 8.956404 7.685676 9.113539 8.221633 48 H 2.676179 8.048938 6.776165 8.410484 6.060119 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822129 0.000000 39 H 3.171461 4.712193 2.412101 0.000000 40 H 4.931222 6.132755 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420182 7.187042 4.508445 5.357778 4.701723 43 H 6.815412 5.592388 6.667614 8.347278 9.354874 44 H 7.266355 8.338938 3.662964 4.661076 7.154622 45 H 8.031757 6.782123 7.433387 9.307423 11.178200 46 H 5.501072 4.869660 4.466119 6.052899 9.516930 47 H 9.758044 8.562443 8.810679 10.753774 13.285696 48 H 7.826506 7.162043 6.520954 8.117767 11.943904 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485522 7.610403 0.000000 44 H 5.807105 4.167826 9.291383 0.000000 45 H 11.654830 9.148581 2.249667 10.009650 0.000000 46 H 8.508351 8.075461 4.798838 7.532816 4.298456 47 H 13.207285 11.061265 4.700578 11.198767 2.451503 48 H 10.550623 10.212633 6.348171 9.066381 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741269 0.0622987 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3017543603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2434 721. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003104 -0.000002118 2 9 0.000000307 -0.000002308 -0.000000814 3 9 -0.000000185 0.000001408 -0.000000219 4 8 -0.000000197 0.000001487 0.000000599 5 7 -0.000000093 -0.000000959 0.000003023 6 7 0.000000096 -0.000000230 -0.000001414 7 7 -0.000000137 0.000000334 0.000003682 8 7 -0.000000118 -0.000001190 0.000005361 9 7 -0.000000281 0.000002428 -0.000000027 10 6 -0.000000055 0.000000069 0.000000074 11 6 0.000000101 -0.000000381 -0.000001691 12 6 0.000000112 -0.000001376 0.000001319 13 6 -0.000000070 0.000000425 -0.000000009 14 6 -0.000000016 0.000001103 -0.000002871 15 6 0.000000170 -0.000001116 -0.000001595 16 6 0.000000123 -0.000000777 -0.000000383 17 6 -0.000000200 0.000001983 0.000000399 18 6 0.000000214 -0.000001173 -0.000001462 19 6 0.000000141 -0.000000489 -0.000000435 20 6 -0.000000298 0.000002358 0.000000245 21 6 0.000000093 -0.000001893 0.000003861 22 6 0.000000385 -0.000002850 -0.000001860 23 6 -0.000000145 0.000001108 -0.000000170 24 6 0.000000098 -0.000000432 -0.000001161 25 6 -0.000000167 0.000000280 0.000005097 26 6 0.000000163 -0.000001355 -0.000001256 27 6 -0.000000101 0.000001222 -0.000000773 28 6 0.000000116 -0.000000613 -0.000000921 29 6 -0.000000262 0.000001946 -0.000000484 30 6 -0.000000119 0.000001057 -0.000000606 31 6 -0.000000165 0.000001832 -0.000000282 32 1 0.000000245 -0.000001348 -0.000002137 33 1 0.000000127 -0.000001490 0.000001437 34 1 0.000000275 -0.000002503 0.000000881 35 1 -0.000000165 0.000002064 -0.000002436 36 1 -0.000000070 0.000001580 -0.000002905 37 1 0.000000065 0.000000729 -0.000004098 38 1 -0.000000246 0.000001539 0.000001806 39 1 -0.000000389 0.000002942 0.000000642 40 1 0.000000190 -0.000001457 -0.000000831 41 1 -0.000000455 0.000003575 0.000000526 42 1 0.000000260 -0.000003021 0.000003391 43 1 0.000000517 -0.000003828 -0.000002003 44 1 -0.000000371 0.000001198 0.000006066 45 1 0.000000414 -0.000002618 -0.000001617 46 1 -0.000000205 0.000001914 -0.000000636 47 1 0.000000212 -0.000001326 -0.000001076 48 1 -0.000000387 0.000003255 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000026 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= 2.27D-11 DEPred=-2.08D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.40693275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49071 0.50929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 -0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 0.00000 1.89054 A36 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-3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.202273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714525 2.562702 2 9 0 -3.569187 -1.142750 1.731915 3 9 0 -7.010347 -1.112177 -1.438192 4 8 0 -0.873557 0.290255 -1.258489 5 7 0 -2.130702 2.040712 0.730732 6 7 0 1.550273 -1.017726 0.229865 7 7 0 -1.823364 2.743133 -0.382166 8 7 0 -3.484763 3.761564 0.751129 9 7 0 8.660946 0.929709 -1.670670 10 6 0 -1.561301 -0.209821 -0.138803 11 6 0 -0.886717 -1.562271 0.256179 12 6 0 -1.438138 0.801592 1.025621 13 6 0 -3.038210 -0.457607 -0.476235 14 6 0 -0.805315 -2.513711 -0.940725 15 6 0 0.478421 -1.383343 0.866211 16 6 0 -3.968980 -0.907485 0.461861 17 6 0 -3.519364 -0.242493 -1.770089 18 6 0 2.652166 -0.968565 1.055230 19 6 0 -5.304171 -1.134874 0.170784 20 6 0 -4.851004 -0.456615 -2.113588 21 6 0 -3.122129 2.659655 1.390285 22 6 0 2.404217 -1.316052 2.361015 23 6 0 -5.722419 -0.899782 -1.130721 24 6 0 3.948873 -0.565544 0.491439 25 6 0 -2.665682 3.762721 -0.326456 26 6 0 5.113816 -0.522528 1.273526 27 6 0 4.033846 -0.212251 -0.863914 28 6 0 6.325767 -0.139251 0.723638 29 6 0 5.240851 0.172654 -1.425698 30 6 0 6.396808 0.211595 -0.633206 31 6 0 7.644679 0.607372 -1.205044 32 1 0 -1.527034 -2.012005 1.020961 33 1 0 -0.380146 1.026612 1.182488 34 1 0 -1.859318 0.401287 1.947612 35 1 0 -0.152189 -2.100534 -1.710742 36 1 0 -1.796846 -2.677974 -1.370234 37 1 0 -0.403929 -3.479724 -0.623544 38 1 0 -1.072257 1.245517 -1.315187 39 1 0 -2.815623 0.095702 -2.522179 40 1 0 -5.989076 -1.482670 0.934844 41 1 0 -5.210879 -0.286131 -3.121962 42 1 0 -3.535520 2.282959 2.315532 43 1 0 3.087329 -1.361062 3.197088 44 1 0 -2.679985 4.529046 -1.089454 45 1 0 5.080916 -0.791592 2.323985 46 1 0 3.135399 -0.243911 -1.469658 47 1 0 7.219389 -0.110199 1.337829 48 1 0 5.294550 0.443906 -2.474733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611016 4.273457 6.297562 0.000000 5 N 5.075927 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336727 8.722129 3.130649 4.811911 7 N 5.930675 4.755767 6.548541 2.772487 1.351442 8 N 7.156488 5.002136 6.401267 4.786120 2.189802 9 N 9.352683 12.862691 15.805466 9.564808 11.111288 10 C 3.861520 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672601 2.969964 6.386109 2.407773 1.449835 13 C 5.017661 2.372190 4.139045 2.420111 2.919236 14 C 3.916170 4.081853 6.380767 2.822738 5.029233 15 C 1.749953 4.146138 7.839990 3.023760 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259415 3.616210 3.612958 2.746970 3.659988 18 C 2.538000 6.260469 9.980077 4.400982 5.660112 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661206 21 C 5.959283 3.843808 6.111075 4.205489 1.342025 22 C 1.711993 6.008940 10.154288 5.140509 5.872919 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641542 11.141220 5.201007 6.618992 25 C 7.072809 5.396004 6.623949 4.017265 2.090255 26 C 4.702404 8.717187 12.437702 6.551363 7.703757 27 C 4.977177 8.087662 11.095669 4.948819 6.754287 28 C 6.077504 9.996687 13.545185 7.479544 8.732935 29 C 6.294681 9.450797 12.318392 6.117824 7.904405 30 C 6.767069 10.331946 13.496377 7.297629 8.827482 31 C 8.191640 11.723457 14.757404 8.524304 10.067758 32 H 2.767164 2.330547 6.076499 3.305045 4.107696 33 H 3.271002 3.895893 7.443248 2.596929 2.072904 34 H 3.416342 2.313920 6.347231 3.356059 2.059650 35 H 4.384973 4.944200 6.934368 2.537868 5.198579 36 H 4.784382 3.888629 5.443981 3.110519 5.176052 37 H 3.821402 4.585684 7.064962 3.851811 5.940625 38 H 5.208261 4.606876 6.390208 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325163 3.851442 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453892 42 H 5.866818 3.475230 6.139366 4.881654 2.131617 43 H 2.446111 6.819355 11.113542 6.186083 6.699465 44 H 8.005969 6.396879 7.120185 4.610760 3.131548 45 H 4.433125 8.677450 12.667099 7.032799 7.909983 46 H 4.909744 7.483946 10.182879 4.049895 6.147604 47 H 6.775523 10.845038 14.532572 8.508643 9.613490 48 H 7.118556 9.938773 12.446136 6.288753 8.243735 6 7 8 9 10 6 N 0.000000 7 N 5.089211 0.000000 8 N 6.961675 2.254286 0.000000 9 N 7.613554 10.717719 12.704438 0.000000 10 C 3.235818 2.974532 4.501510 10.399013 0.000000 11 C 2.497226 4.452111 5.944581 10.053883 1.562112 12 C 3.588000 2.428959 3.609080 10.453606 1.547259 13 C 4.676161 3.424826 4.416700 11.841519 1.535095 14 C 3.026061 5.383569 7.029999 10.099508 2.553918 15 C 1.299030 4.887173 6.495394 8.873538 2.558842 16 C 5.525227 4.317761 4.702995 12.939784 2.577683 17 C 5.504727 3.703607 4.731830 12.236988 2.548759 18 C 1.377612 5.989422 7.754257 6.865814 4.444627 19 C 6.855700 5.240297 5.255679 14.236501 3.867899 20 C 6.839807 4.733161 5.278850 13.590102 3.844845 21 C 6.058140 2.198941 1.324473 12.296464 3.606687 22 C 2.315172 6.471048 7.940656 7.774611 4.816448 23 C 7.399808 5.388301 5.502419 14.509299 4.332995 24 C 2.454826 6.710383 8.605245 5.395751 5.557496 25 C 6.398159 1.323693 1.353545 11.752674 4.127465 26 C 3.746104 7.844127 9.620910 4.833157 6.830055 27 C 2.830774 6.578244 8.656158 4.833733 5.641938 28 C 4.880664 8.714314 10.557633 3.511189 7.934395 29 C 4.216427 7.589430 9.682726 3.511438 6.933372 30 C 5.073956 8.604821 10.590756 2.591975 7.984581 31 C 6.468515 9.740761 11.732008 1.163403 9.303480 32 H 3.329301 4.966680 6.102427 10.940452 2.143384 33 H 2.968725 2.734495 4.159890 9.481099 2.160950 34 H 4.073029 3.303544 3.919835 11.137645 2.194401 35 H 2.799428 5.293302 7.178513 9.319620 2.833969 36 H 4.064473 5.510479 6.986909 11.066664 2.768336 37 H 3.257091 6.387253 7.988587 10.134669 3.502392 38 H 3.793035 1.917693 4.052203 9.744810 1.934180 39 H 5.279632 3.545860 4.959923 11.538296 2.710562 40 H 7.586498 6.078246 5.814407 15.074197 4.730545 41 H 7.581764 5.306429 5.862095 14.000430 4.714285 42 H 6.411694 3.228129 2.153186 12.902514 4.016872 43 H 3.359291 7.332829 8.684263 7.746476 5.836376 44 H 7.099462 2.103222 2.150451 11.912588 4.961054 45 H 4.111194 8.215024 9.827307 5.633539 7.107941 46 H 2.449447 5.890195 8.049986 5.652385 4.881734 47 H 5.847228 9.636974 11.397967 3.494361 8.904543 48 H 4.844670 7.767238 9.924182 3.495017 7.272319 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129025 5.439159 22 C 3.914231 4.585999 6.197333 4.757833 2.438782 23 C 5.074091 5.089160 2.798008 5.178685 6.532380 24 C 4.942847 5.583394 7.054599 5.333737 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.689010 8.337950 6.625997 4.732208 27 C 5.223897 5.877145 7.086923 5.359114 4.123813 28 C 7.366371 7.826532 9.445905 7.698084 5.979929 29 C 6.586787 7.142367 8.357126 6.633843 5.509511 30 C 7.548996 8.030329 9.460023 7.706649 6.310261 31 C 8.923409 9.354739 10.760551 9.011849 7.720640 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653952 4.951716 40 H 5.147911 5.092851 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034027 42 H 5.103223 2.873558 3.943601 6.408219 5.626191 43 H 4.947976 5.465546 7.199428 5.796790 3.498554 44 H 6.490815 4.462022 5.036970 7.289508 6.982585 45 H 6.362579 6.835353 8.594940 6.947787 4.863973 46 H 4.570995 5.313824 6.256676 4.578317 3.716735 47 H 8.305867 8.711005 10.422565 8.681276 6.876334 48 H 7.049162 7.596677 8.616357 6.950470 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826228 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782012 4.309087 6.827791 4.543891 4.997728 22 C 6.662684 7.301189 1.373790 8.015560 8.567319 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925288 7.809829 1.470284 9.276086 9.178010 25 C 4.912316 4.342187 7.250768 5.585277 5.076640 26 C 9.127112 9.158264 2.511240 10.494068 10.524948 27 C 8.141638 7.607434 2.482774 9.440361 8.975632 28 C 10.326690 10.156571 3.780616 11.685563 11.535631 29 C 9.463116 8.776805 3.762801 10.745039 10.134826 30 C 10.483372 9.991455 4.273867 11.805605 11.364476 31 C 11.830065 11.210592 5.702420 13.137771 12.573767 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632057 5.471892 5.749144 34 H 2.893270 4.122076 4.798576 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348040 3.009737 5.347772 4.130039 3.849012 37 H 4.528147 4.636827 4.296966 5.490142 5.579955 38 H 4.022974 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715227 4.803173 7.102692 4.405639 5.371487 43 H 7.581471 8.341009 2.220580 8.923394 9.593667 44 H 5.798616 4.892382 7.953316 6.368245 5.533443 45 H 9.240214 9.540847 2.745885 10.611511 10.883350 46 H 7.392110 6.661540 2.670898 8.643564 8.015143 47 H 11.250893 11.180227 4.655769 12.619490 12.558928 48 H 9.811363 8.868638 4.630109 11.037400 10.191842 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078048 8.854813 0.000000 24 C 7.823612 2.538609 9.812085 0.000000 25 C 2.091004 7.662918 5.632887 7.947022 0.000000 26 C 8.830103 3.025597 11.106157 1.403782 9.024627 27 C 8.033508 3.778125 9.784100 1.403217 7.808518 28 C 9.876287 4.409582 12.213756 2.425957 9.857699 29 C 9.168117 4.960033 11.019547 2.426841 8.752723 30 C 10.034824 5.219181 12.180245 2.803776 9.738240 31 C 11.263736 6.624105 13.452001 4.232348 10.818118 32 H 4.950267 4.211275 4.844381 5.688427 6.038172 33 H 3.198200 3.824876 6.132032 4.664001 3.871290 34 H 2.646797 4.614964 5.108078 6.065499 4.137735 35 H 6.410641 4.871327 5.727626 4.901479 6.527760 36 H 6.153628 5.781521 4.316186 6.398552 6.582317 37 H 7.009715 4.634086 5.932931 5.355606 7.593208 38 H 3.677139 5.671152 5.124485 5.635209 3.138935 39 H 4.687769 7.285971 3.372922 7.434887 4.276763 40 H 5.058228 8.515227 2.162735 9.990022 6.336399 41 H 5.779352 9.439993 2.145526 9.850675 5.539503 42 H 1.081145 6.945173 5.175811 8.213247 3.150622 43 H 7.614991 1.080595 9.826208 2.948837 8.471461 44 H 3.136753 8.480567 6.223365 8.508574 1.081491 45 H 8.948344 2.727846 11.342784 2.165836 9.368905 46 H 7.467706 4.044523 8.888531 2.147345 7.142307 47 H 10.706160 5.068221 13.198772 3.408811 10.746348 48 H 9.523046 5.902197 11.179691 3.409988 8.887909 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708917 5.020545 6.821953 6.255196 7.063151 34 H 7.066288 6.558239 8.293727 7.864089 8.652181 35 H 6.255139 4.669649 7.192826 5.859480 7.028256 36 H 7.706664 6.350836 8.763918 7.593308 8.719449 37 H 6.541360 5.516158 7.632985 6.771030 7.737955 38 H 6.935050 5.329261 7.797766 6.404574 7.571065 39 H 8.812808 7.054071 9.703378 8.131111 9.404815 40 H 11.149475 10.261991 12.389703 11.594115 12.599184 41 H 11.223882 9.516785 12.161596 10.598418 11.881921 42 H 9.152462 8.580808 10.278435 9.771125 10.565830 43 H 2.917170 4.325204 4.254204 5.325419 5.300666 44 H 9.583601 8.222305 10.304556 9.046041 10.061646 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382951 3.251867 0.000000 34 H 10.015371 2.606353 1.778875 0.000000 35 H 8.269197 3.059450 4.266355 4.749416 0.000000 36 H 9.998158 2.496823 4.716714 4.527014 1.776029 37 H 9.045583 2.473855 4.854831 4.877628 1.774130 38 H 8.740957 4.034335 2.601023 3.460932 3.492713 39 H 10.555310 4.319344 4.530199 4.581150 3.546233 40 H 13.958032 4.494155 6.149628 4.650795 6.438178 41 H 13.028365 5.806304 6.602089 6.116052 5.556433 42 H 11.840562 4.914942 3.580305 2.546705 6.846373 43 H 6.634978 5.143113 4.667224 5.397813 5.926895 44 H 11.044980 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844873 5.867885 7.052054 6.736300 46 H 4.596554 5.573833 4.583357 6.086149 3.783305 47 H 2.676188 8.956405 7.685662 9.113527 8.221641 48 H 2.676179 8.048937 6.776207 8.410516 6.060101 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056464 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420181 7.187041 4.508445 5.357779 4.701723 43 H 6.815413 5.592391 6.667611 8.347276 9.354874 44 H 7.266355 8.338939 3.662965 4.661076 7.154620 45 H 8.031769 6.782146 7.433366 9.307413 11.178194 46 H 5.501053 4.869623 4.466164 6.052917 9.516942 47 H 9.758052 8.562456 8.810667 10.753768 13.285692 48 H 7.826490 7.162013 6.520994 8.117784 11.943916 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610399 0.000000 44 H 5.807103 4.167826 9.291379 0.000000 45 H 11.654822 9.148547 2.249665 10.009613 0.000000 46 H 8.508363 8.075512 4.798839 7.532886 4.298456 47 H 13.207281 11.061247 4.700577 11.198746 2.451503 48 H 10.550635 10.212683 6.348172 9.066454 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3015320667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3512 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3359 1636. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000487 -0.000003214 -0.000002099 2 9 0.000000330 -0.000002316 -0.000000721 3 9 -0.000000145 0.000001422 -0.000000212 4 8 -0.000000182 0.000001489 0.000000584 5 7 0.000000112 -0.000001017 0.000002788 6 7 0.000000144 -0.000000284 -0.000001350 7 7 -0.000000212 0.000000344 0.000003940 8 7 -0.000000081 -0.000000949 0.000005201 9 7 -0.000000340 0.000002414 0.000000002 10 6 -0.000000004 0.000000088 0.000000113 11 6 0.000000079 -0.000000366 -0.000001697 12 6 0.000000056 -0.000001277 0.000001315 13 6 -0.000000043 0.000000402 0.000000012 14 6 -0.000000026 0.000001073 -0.000002862 15 6 0.000000183 -0.000000984 -0.000001636 16 6 0.000000072 -0.000000788 -0.000000452 17 6 -0.000000278 0.000001993 0.000000310 18 6 0.000000193 -0.000001223 -0.000001411 19 6 0.000000066 -0.000000474 -0.000000524 20 6 -0.000000314 0.000002335 0.000000291 21 6 0.000000139 -0.000001981 0.000003831 22 6 0.000000407 -0.000002757 -0.000001910 23 6 -0.000000105 0.000001101 -0.000000136 24 6 0.000000097 -0.000000472 -0.000001108 25 6 -0.000000247 0.000000159 0.000005114 26 6 0.000000212 -0.000001343 -0.000001325 27 6 -0.000000173 0.000001221 -0.000000748 28 6 0.000000053 -0.000000678 -0.000000858 29 6 -0.000000314 0.000001975 -0.000000512 30 6 -0.000000147 0.000001028 -0.000000496 31 6 0.000000019 0.000001898 -0.000000385 32 1 0.000000239 -0.000001363 -0.000002123 33 1 0.000000116 -0.000001514 0.000001430 34 1 0.000000267 -0.000002510 0.000000893 35 1 -0.000000150 0.000002079 -0.000002447 36 1 -0.000000081 0.000001574 -0.000002912 37 1 0.000000071 0.000000718 -0.000004105 38 1 -0.000000252 0.000001551 0.000001784 39 1 -0.000000378 0.000002944 0.000000652 40 1 0.000000214 -0.000001452 -0.000000818 41 1 -0.000000446 0.000003572 0.000000534 42 1 0.000000195 -0.000003042 0.000003514 43 1 0.000000504 -0.000003808 -0.000002036 44 1 -0.000000381 0.000001190 0.000006092 45 1 0.000000406 -0.000002649 -0.000001617 46 1 -0.000000200 0.000001939 -0.000000645 47 1 0.000000216 -0.000001341 -0.000001095 48 1 -0.000000378 0.000003293 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000031 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= -3.91D-11 DEPred=-1.20D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.11343587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60364 0.39636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -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 0.000063 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.918940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714532 2.562702 2 9 0 -3.569186 -1.142745 1.731917 3 9 0 -7.010348 -1.112176 -1.438186 4 8 0 -0.873557 0.290250 -1.258491 5 7 0 -2.130698 2.040713 0.730726 6 7 0 1.550272 -1.017728 0.229866 7 7 0 -1.823359 2.743131 -0.382173 8 7 0 -3.484757 3.761567 0.751119 9 7 0 8.660941 0.929722 -1.670667 10 6 0 -1.561301 -0.209823 -0.138805 11 6 0 -0.886718 -1.562272 0.256180 12 6 0 -1.438136 0.801593 1.025617 13 6 0 -3.038210 -0.457608 -0.476235 14 6 0 -0.805317 -2.513714 -0.940723 15 6 0 0.478420 -1.383345 0.866213 16 6 0 -3.968980 -0.907483 0.461864 17 6 0 -3.519365 -0.242497 -1.770089 18 6 0 2.652165 -0.968568 1.055231 19 6 0 -5.304171 -1.134872 0.170788 20 6 0 -4.851006 -0.456618 -2.113586 21 6 0 -3.122125 2.659659 1.390278 22 6 0 2.404217 -1.316057 2.361016 23 6 0 -5.722420 -0.899782 -1.130717 24 6 0 3.948871 -0.565544 0.491441 25 6 0 -2.665676 3.762720 -0.326466 26 6 0 5.113818 -0.522542 1.273524 27 6 0 4.033841 -0.212235 -0.863908 28 6 0 6.325768 -0.139262 0.723636 29 6 0 5.240845 0.172674 -1.425692 30 6 0 6.396805 0.211601 -0.633204 31 6 0 7.644675 0.607382 -1.205042 32 1 0 -1.527036 -2.012005 1.020962 33 1 0 -0.380143 1.026611 1.182484 34 1 0 -1.859316 0.401290 1.947610 35 1 0 -0.152190 -2.100539 -1.710739 36 1 0 -1.796847 -2.677978 -1.370232 37 1 0 -0.403930 -3.479728 -0.623540 38 1 0 -1.072255 1.245512 -1.315192 39 1 0 -2.815625 0.095697 -2.522180 40 1 0 -5.989075 -1.482665 0.934850 41 1 0 -5.210882 -0.286136 -3.121960 42 1 0 -3.535517 2.282965 2.315526 43 1 0 3.087329 -1.361068 3.197088 44 1 0 -2.679979 4.529043 -1.089465 45 1 0 5.080922 -0.791621 2.323979 46 1 0 3.135391 -0.243885 -1.469649 47 1 0 7.219393 -0.110222 1.337824 48 1 0 5.294541 0.443939 -2.474724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611019 4.273457 6.297563 0.000000 5 N 5.075932 3.634011 6.201280 2.932833 0.000000 6 N 2.562360 5.336725 8.722129 3.130649 4.811908 7 N 5.930680 4.755768 6.548543 2.772487 1.351441 8 N 7.156494 5.002137 6.401267 4.786120 2.189802 9 N 9.352683 12.862686 15.805464 9.564804 11.111277 10 C 3.861522 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369640 2.392957 3.841117 12 C 3.672606 2.969964 6.386109 2.407773 1.449835 13 C 5.017662 2.372190 4.139045 2.420111 2.919236 14 C 3.916168 4.081854 6.380768 2.822738 5.029233 15 C 1.749954 4.146137 7.839990 3.023761 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259416 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260467 9.980077 4.400983 5.660111 19 C 6.536702 2.333959 2.345283 4.868691 4.524246 20 C 7.405278 4.111171 2.355564 4.136314 4.661207 21 C 5.959289 3.843808 6.111074 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140511 5.872921 23 C 7.497790 3.590282 1.341047 4.994394 5.001194 24 C 3.979127 7.641540 11.141219 5.201006 6.618988 25 C 7.072814 5.396004 6.623950 4.017264 2.090255 26 C 4.702404 8.717186 12.437703 6.551366 7.703760 27 C 4.977177 8.087656 11.095666 4.948813 6.754271 28 C 6.077504 9.996686 13.545185 7.479545 8.732936 29 C 6.294681 9.450791 12.318390 6.117817 7.904388 30 C 6.767070 10.331942 13.496376 7.297626 8.827473 31 C 8.191641 11.723452 14.757403 8.524301 10.067748 32 H 2.767164 2.330546 6.076498 3.305045 4.107696 33 H 3.271008 3.895892 7.443248 2.596930 2.072904 34 H 3.416347 2.313919 6.347230 3.356060 2.059650 35 H 4.384971 4.944200 6.934370 2.537868 5.198578 36 H 4.784380 3.888631 5.443983 3.110519 5.176053 37 H 3.821398 4.585685 7.064963 3.851810 5.940625 38 H 5.208265 4.606876 6.390209 0.977354 2.436889 39 H 6.469727 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609897 5.841447 5.229047 41 H 8.360966 5.195101 2.599138 4.755746 5.453893 42 H 5.866824 3.475230 6.139364 4.881654 2.131617 43 H 2.446111 6.819353 11.113542 6.186086 6.699467 44 H 8.005975 6.396880 7.120187 4.610759 3.131548 45 H 4.433126 8.677453 12.667101 7.032806 7.909995 46 H 4.909743 7.483938 10.182875 4.049883 6.147579 47 H 6.775524 10.845038 14.532573 8.508647 9.613495 48 H 7.118556 9.938765 12.446132 6.288742 8.243711 6 7 8 9 10 6 N 0.000000 7 N 5.089208 0.000000 8 N 6.961672 2.254286 0.000000 9 N 7.613554 10.717706 12.704424 0.000000 10 C 3.235817 2.974532 4.501509 10.399009 0.000000 11 C 2.497226 4.452111 5.944581 10.053883 1.562112 12 C 3.587998 2.428959 3.609080 10.453598 1.547259 13 C 4.676161 3.424828 4.416700 11.841515 1.535095 14 C 3.026062 5.383569 7.029999 10.099510 2.553918 15 C 1.299030 4.887173 6.495394 8.873538 2.558842 16 C 5.525226 4.317762 4.702995 12.939780 2.577683 17 C 5.504727 3.703609 4.731830 12.236986 2.548759 18 C 1.377612 5.989421 7.754256 6.865815 4.444627 19 C 6.855699 5.240298 5.255679 14.236498 3.867899 20 C 6.839808 4.733163 5.278850 13.590100 3.844845 21 C 6.058137 2.198941 1.324473 12.296451 3.606687 22 C 2.315172 6.471050 7.940658 7.774611 4.816450 23 C 7.399808 5.388303 5.502419 14.509297 4.332995 24 C 2.454826 6.710378 8.605240 5.395751 5.557494 25 C 6.398156 1.323693 1.353545 11.752660 4.127464 26 C 3.746103 7.844130 9.620915 4.833157 6.830057 27 C 2.830773 6.578226 8.656139 4.833733 5.641932 28 C 4.880663 8.714315 10.557634 3.511189 7.934396 29 C 4.216427 7.589410 9.682705 3.511438 6.933366 30 C 5.073956 8.604810 10.590746 2.591975 7.984578 31 C 6.468515 9.740749 11.731995 1.163403 9.303476 32 H 3.329301 4.966681 6.102428 10.940452 2.143384 33 H 2.968721 2.734495 4.159890 9.481089 2.160950 34 H 4.073027 3.303544 3.919835 11.137638 2.194401 35 H 2.799430 5.293301 7.178513 9.319622 2.833969 36 H 4.064474 5.510480 6.986910 11.066666 2.768336 37 H 3.257093 6.387253 7.988587 10.134674 3.502392 38 H 3.793034 1.917692 4.052202 9.744804 1.934180 39 H 5.279633 3.545861 4.959922 11.538294 2.710562 40 H 7.586497 6.078248 5.814407 15.074194 4.730544 41 H 7.581765 5.306431 5.862094 14.000430 4.714285 42 H 6.411692 3.228129 2.153186 12.902503 4.016872 43 H 3.359291 7.332831 8.684266 7.746477 5.836378 44 H 7.099459 2.103222 2.150451 11.912572 4.961053 45 H 4.111194 8.215036 9.827322 5.633539 7.107947 46 H 2.449446 5.890167 8.049957 5.652386 4.881723 47 H 5.847227 9.636979 11.397973 3.494361 8.904545 48 H 4.844670 7.767210 9.924152 3.495017 7.272310 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815232 4.491026 17 C 3.574690 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457007 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129025 5.439159 22 C 3.914231 4.586001 6.197333 4.757832 2.438782 23 C 5.074091 5.089160 2.798008 5.178686 6.532380 24 C 4.942847 5.583391 7.054598 5.333738 3.585147 25 C 5.644441 3.478974 4.239385 6.575095 6.147342 26 C 6.174339 6.689013 8.337952 6.625995 4.732208 27 C 5.223897 5.877132 7.086918 5.359119 4.123813 28 C 7.366371 7.826532 9.445905 7.698083 5.979928 29 C 6.586786 7.142355 8.357121 6.633848 5.509510 30 C 7.548996 8.030323 9.460021 7.706651 6.310260 31 C 8.923409 9.354731 10.760548 9.011851 7.720640 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943600 6.408220 5.626191 43 H 4.947976 5.465548 7.199429 5.796789 3.498554 44 H 6.490814 4.462021 5.036971 7.289507 6.982585 45 H 6.362579 6.835363 8.594944 6.947783 4.863973 46 H 4.570994 5.313805 6.256668 4.578326 3.716734 47 H 8.305867 8.711009 10.422567 8.681274 6.876334 48 H 7.049161 7.596660 8.616350 6.950477 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782012 4.309086 6.827790 4.543891 4.997727 22 C 6.662684 7.301190 1.373790 8.015559 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925286 7.809829 1.470284 9.276085 9.178010 25 C 4.912317 4.342187 7.250766 5.585277 5.076641 26 C 9.127113 9.158267 2.511240 10.494069 10.524950 27 C 8.141633 7.607431 2.482773 9.440357 8.975630 28 C 10.326690 10.156572 3.780616 11.685563 11.535633 29 C 9.463111 8.776801 3.762801 10.745035 10.134824 30 C 10.483369 9.991453 4.273867 11.805603 11.364476 31 C 11.830062 11.210591 5.702421 13.137769 12.573766 32 H 2.737819 3.858821 4.307628 3.969750 4.826324 33 H 4.140020 4.492553 3.632055 5.471891 5.749144 34 H 2.893269 4.122075 4.798574 4.169403 5.116593 35 H 4.550986 3.846260 4.098337 5.569163 4.994360 36 H 3.348042 3.009738 5.347772 4.130041 3.849013 37 H 4.528148 4.636828 4.296966 5.490143 5.579956 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715227 4.803172 7.102691 4.405638 5.371486 43 H 7.581470 8.341010 2.220580 8.923393 9.593667 44 H 5.798617 4.892383 7.953315 6.368246 5.533444 45 H 9.240217 9.540852 2.745886 10.611513 10.883354 46 H 7.392103 6.661534 2.670898 8.643559 8.015138 47 H 11.250894 11.180230 4.655769 12.619491 12.558931 48 H 9.811356 8.868632 4.630109 11.037395 10.191837 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078047 8.854813 0.000000 24 C 7.823607 2.538609 9.812084 0.000000 25 C 2.091004 7.662921 5.632888 7.947017 0.000000 26 C 8.830107 3.025598 11.106158 1.403782 9.024631 27 C 8.033491 3.778125 9.784097 1.403217 7.808499 28 C 9.876288 4.409583 12.213757 2.425957 9.857700 29 C 9.168099 4.960033 11.019544 2.426841 8.752702 30 C 10.034815 5.219181 12.180243 2.803777 9.738229 31 C 11.263725 6.624106 13.452000 4.232348 10.818105 32 H 4.950267 4.211275 4.844380 5.688427 6.038172 33 H 3.198201 3.824878 6.132032 4.663997 3.871290 34 H 2.646797 4.614965 5.108077 6.065496 4.137735 35 H 6.410640 4.871326 5.727627 4.901481 6.527759 36 H 6.153628 5.781520 4.316187 6.398553 6.582317 37 H 7.009715 4.634084 5.932932 5.355607 7.593207 38 H 3.677138 5.671155 5.124485 5.635208 3.138934 39 H 4.687768 7.285973 3.372922 7.434888 4.276763 40 H 5.058227 8.515226 2.162735 9.990021 6.336400 41 H 5.779352 9.439994 2.145526 9.850676 5.539503 42 H 1.081145 6.945176 5.175810 8.213243 3.150622 43 H 7.614993 1.080595 9.826208 2.948837 8.471464 44 H 3.136752 8.480570 6.223366 8.508569 1.081491 45 H 8.948358 2.727847 11.342787 2.165836 9.368920 46 H 7.467681 4.044523 8.888526 2.147345 7.142278 47 H 10.706166 5.068222 13.198774 3.408811 10.746354 48 H 9.523020 5.902197 11.179686 3.409988 8.887878 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708921 5.020530 6.821953 6.255181 7.063143 34 H 7.066291 6.558228 8.293727 7.864077 8.652175 35 H 6.255137 4.669654 7.192825 5.859485 7.028258 36 H 7.706662 6.350841 8.763917 7.593313 8.719451 37 H 6.541356 5.516167 7.632983 6.771039 7.737959 38 H 6.935054 5.329250 7.797767 6.404563 7.571060 39 H 8.812812 7.054068 9.703380 8.131108 9.404814 40 H 11.149475 10.261987 12.389702 11.594111 12.599182 41 H 11.223885 9.516783 12.161598 10.598416 11.881921 42 H 9.152466 8.580793 10.278435 9.771108 10.565821 43 H 2.917171 4.325205 4.254205 5.325419 5.300666 44 H 9.583606 8.222286 10.304557 9.046018 10.061635 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382943 3.251867 0.000000 34 H 10.015365 2.606354 1.778875 0.000000 35 H 8.269199 3.059450 4.266354 4.749416 0.000000 36 H 9.998160 2.496823 4.716713 4.527015 1.776029 37 H 9.045587 2.473855 4.854830 4.877628 1.774130 38 H 8.740950 4.034335 2.601023 3.460932 3.492712 39 H 10.555309 4.319343 4.530199 4.581150 3.546234 40 H 13.958029 4.494154 6.149627 4.650794 6.438179 41 H 13.028365 5.806303 6.602089 6.116052 5.556435 42 H 11.840551 4.914942 3.580306 2.546706 6.846373 43 H 6.634979 5.143112 4.667227 5.397815 5.926894 44 H 11.044965 6.969110 4.766343 5.189957 7.122293 45 H 4.580833 6.844873 5.867896 7.052063 6.736295 46 H 4.596554 5.573833 4.583334 6.086132 3.783316 47 H 2.676188 8.956405 7.685666 9.113531 8.221638 48 H 2.676179 8.048937 6.776187 8.410501 6.060109 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822129 0.000000 39 H 3.171461 4.712193 2.412101 0.000000 40 H 4.931222 6.132755 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420182 7.187041 4.508445 5.357778 4.701722 43 H 6.815412 5.592389 6.667614 8.347278 9.354872 44 H 7.266354 8.338938 3.662964 4.661076 7.154621 45 H 8.031764 6.782137 7.433375 9.307418 11.178196 46 H 5.501061 4.869638 4.466145 6.052910 9.516936 47 H 9.758049 8.562451 8.810672 10.753772 13.285692 48 H 7.826497 7.162026 6.520976 8.117778 11.943910 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485521 7.610401 0.000000 44 H 5.807104 4.167826 9.291382 0.000000 45 H 11.654827 9.148560 2.249667 10.009628 0.000000 46 H 8.508360 8.075489 4.798838 7.532855 4.298456 47 H 13.207284 11.061253 4.700578 11.198753 2.451503 48 H 10.550632 10.212660 6.348172 9.066421 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741271 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3016236947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2416 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2599. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000450 -0.000003092 -0.000002115 2 9 0.000000295 -0.000002320 -0.000000787 3 9 -0.000000176 0.000001414 -0.000000216 4 8 -0.000000206 0.000001479 0.000000609 5 7 -0.000000054 -0.000001034 0.000003062 6 7 0.000000042 -0.000000197 -0.000001381 7 7 -0.000000166 0.000000373 0.000003655 8 7 -0.000000046 -0.000001202 0.000005289 9 7 -0.000000269 0.000002441 -0.000000033 10 6 -0.000000032 0.000000055 0.000000081 11 6 0.000000119 -0.000000387 -0.000001651 12 6 0.000000142 -0.000001399 0.000001311 13 6 -0.000000054 0.000000435 -0.000000024 14 6 -0.000000018 0.000001111 -0.000002857 15 6 0.000000183 -0.000001135 -0.000001652 16 6 0.000000119 -0.000000773 -0.000000393 17 6 -0.000000214 0.000001986 0.000000382 18 6 0.000000218 -0.000001195 -0.000001499 19 6 0.000000110 -0.000000489 -0.000000449 20 6 -0.000000288 0.000002356 0.000000253 21 6 0.000000049 -0.000001845 0.000003850 22 6 0.000000400 -0.000002842 -0.000001840 23 6 -0.000000147 0.000001098 -0.000000168 24 6 0.000000101 -0.000000429 -0.000001198 25 6 -0.000000235 0.000000340 0.000005129 26 6 0.000000170 -0.000001364 -0.000001271 27 6 -0.000000076 0.000001233 -0.000000733 28 6 0.000000153 -0.000000594 -0.000001028 29 6 -0.000000206 0.000001964 -0.000000428 30 6 -0.000000116 0.000001055 -0.000000605 31 6 -0.000000279 0.000001786 -0.000000225 32 1 0.000000255 -0.000001345 -0.000002145 33 1 0.000000133 -0.000001488 0.000001437 34 1 0.000000275 -0.000002505 0.000000877 35 1 -0.000000160 0.000002065 -0.000002444 36 1 -0.000000077 0.000001578 -0.000002912 37 1 0.000000066 0.000000726 -0.000004101 38 1 -0.000000256 0.000001535 0.000001820 39 1 -0.000000383 0.000002948 0.000000645 40 1 0.000000194 -0.000001456 -0.000000830 41 1 -0.000000453 0.000003573 0.000000533 42 1 0.000000262 -0.000003033 0.000003398 43 1 0.000000544 -0.000003819 -0.000001994 44 1 -0.000000365 0.000001186 0.000006078 45 1 0.000000386 -0.000002633 -0.000001600 46 1 -0.000000207 0.000001917 -0.000000642 47 1 0.000000202 -0.000001324 -0.000001084 48 1 -0.000000385 0.000003249 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000019 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= -8.19D-12 DEPred=-3.92D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.96886242D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54266 0.45734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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 0.000004 0.000004 NO Predicted change in Energy=-1.494979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714529 2.562702 2 9 0 -3.569186 -1.142748 1.731916 3 9 0 -7.010348 -1.112176 -1.438189 4 8 0 -0.873557 0.290252 -1.258490 5 7 0 -2.130700 2.040712 0.730729 6 7 0 1.550272 -1.017727 0.229866 7 7 0 -1.823361 2.743132 -0.382169 8 7 0 -3.484760 3.761565 0.751123 9 7 0 8.660943 0.929716 -1.670669 10 6 0 -1.561301 -0.209822 -0.138804 11 6 0 -0.886717 -1.562272 0.256180 12 6 0 -1.438137 0.801592 1.025619 13 6 0 -3.038210 -0.457608 -0.476235 14 6 0 -0.805316 -2.513712 -0.940724 15 6 0 0.478421 -1.383344 0.866212 16 6 0 -3.968980 -0.907484 0.461862 17 6 0 -3.519364 -0.242495 -1.770089 18 6 0 2.652166 -0.968567 1.055231 19 6 0 -5.304171 -1.134873 0.170786 20 6 0 -4.851005 -0.456617 -2.113587 21 6 0 -3.122128 2.659657 1.390281 22 6 0 2.404217 -1.316054 2.361016 23 6 0 -5.722420 -0.899782 -1.130719 24 6 0 3.948872 -0.565544 0.491440 25 6 0 -2.665679 3.762721 -0.326461 26 6 0 5.113817 -0.522535 1.273525 27 6 0 4.033844 -0.212243 -0.863911 28 6 0 6.325768 -0.139257 0.723637 29 6 0 5.240847 0.172665 -1.425695 30 6 0 6.396807 0.211598 -0.633205 31 6 0 7.644676 0.607377 -1.205043 32 1 0 -1.527035 -2.012005 1.020962 33 1 0 -0.380144 1.026611 1.182486 34 1 0 -1.859317 0.401289 1.947611 35 1 0 -0.152189 -2.100537 -1.710740 36 1 0 -1.796846 -2.677976 -1.370233 37 1 0 -0.403929 -3.479726 -0.623542 38 1 0 -1.072256 1.245514 -1.315190 39 1 0 -2.815624 0.095699 -2.522179 40 1 0 -5.989076 -1.482667 0.934847 41 1 0 -5.210880 -0.286134 -3.121961 42 1 0 -3.535519 2.282962 2.315528 43 1 0 3.087329 -1.361065 3.197088 44 1 0 -2.679982 4.529044 -1.089460 45 1 0 5.080919 -0.791608 2.323982 46 1 0 3.135394 -0.243897 -1.469653 47 1 0 7.219391 -0.110211 1.337826 48 1 0 5.294545 0.443924 -2.474728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611017 4.273457 6.297563 0.000000 5 N 5.075930 3.634011 6.201280 2.932833 0.000000 6 N 2.562360 5.336726 8.722129 3.130649 4.811909 7 N 5.930678 4.755767 6.548543 2.772487 1.351441 8 N 7.156491 5.002136 6.401267 4.786120 2.189802 9 N 9.352683 12.862688 15.805465 9.564805 11.111282 10 C 3.861521 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369640 2.392957 3.841117 12 C 3.672604 2.969964 6.386109 2.407773 1.449835 13 C 5.017661 2.372190 4.139045 2.420111 2.919236 14 C 3.916169 4.081854 6.380767 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259416 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400983 5.660112 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405278 4.111171 2.355564 4.136314 4.661206 21 C 5.959287 3.843807 6.111074 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140510 5.872920 23 C 7.497791 3.590282 1.341047 4.994394 5.001194 24 C 3.979127 7.641541 11.141219 5.201006 6.618990 25 C 7.072812 5.396004 6.623949 4.017264 2.090255 26 C 4.702404 8.717186 12.437702 6.551364 7.703759 27 C 4.977177 8.087658 11.095667 4.948816 6.754279 28 C 6.077504 9.996686 13.545185 7.479544 8.732936 29 C 6.294681 9.450794 12.318391 6.117820 7.904396 30 C 6.767070 10.331944 13.496376 7.297627 8.827477 31 C 8.191641 11.723454 14.757403 8.524302 10.067753 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271005 3.895893 7.443248 2.596930 2.072904 34 H 3.416345 2.313920 6.347230 3.356059 2.059650 35 H 4.384972 4.944200 6.934369 2.537868 5.198579 36 H 4.784381 3.888630 5.443982 3.110519 5.176052 37 H 3.821400 4.585684 7.064963 3.851811 5.940625 38 H 5.208263 4.606876 6.390209 0.977354 2.436889 39 H 6.469726 4.494322 4.497744 2.325164 3.851442 40 H 6.938234 2.570356 2.609897 5.841447 5.229047 41 H 8.360966 5.195101 2.599138 4.755746 5.453893 42 H 5.866822 3.475230 6.139364 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186085 6.699466 44 H 8.005972 6.396880 7.120186 4.610759 3.131548 45 H 4.433126 8.677452 12.667100 7.032803 7.909990 46 H 4.909743 7.483941 10.182877 4.049888 6.147591 47 H 6.775524 10.845038 14.532572 8.508645 9.613493 48 H 7.118556 9.938768 12.446134 6.288747 8.243722 6 7 8 9 10 6 N 0.000000 7 N 5.089209 0.000000 8 N 6.961674 2.254286 0.000000 9 N 7.613554 10.717711 12.704431 0.000000 10 C 3.235818 2.974532 4.501509 10.399011 0.000000 11 C 2.497226 4.452111 5.944581 10.053883 1.562112 12 C 3.587999 2.428959 3.609080 10.453602 1.547259 13 C 4.676161 3.424827 4.416700 11.841517 1.535095 14 C 3.026062 5.383569 7.029999 10.099509 2.553918 15 C 1.299030 4.887173 6.495394 8.873538 2.558842 16 C 5.525226 4.317762 4.702995 12.939782 2.577683 17 C 5.504727 3.703609 4.731829 12.236987 2.548759 18 C 1.377612 5.989421 7.754256 6.865815 4.444627 19 C 6.855699 5.240298 5.255679 14.236499 3.867899 20 C 6.839808 4.733163 5.278850 13.590101 3.844845 21 C 6.058138 2.198941 1.324473 12.296457 3.606687 22 C 2.315172 6.471049 7.940657 7.774611 4.816449 23 C 7.399808 5.388303 5.502418 14.509298 4.332995 24 C 2.454826 6.710380 8.605243 5.395751 5.557495 25 C 6.398158 1.323693 1.353545 11.752667 4.127464 26 C 3.746103 7.844128 9.620913 4.833157 6.830056 27 C 2.830773 6.578234 8.656148 4.833733 5.641935 28 C 4.880663 8.714314 10.557634 3.511189 7.934396 29 C 4.216427 7.589419 9.682715 3.511438 6.933369 30 C 5.073956 8.604815 10.590751 2.591975 7.984579 31 C 6.468515 9.740755 11.732001 1.163403 9.303478 32 H 3.329301 4.966681 6.102427 10.940452 2.143384 33 H 2.968723 2.734495 4.159890 9.481094 2.160950 34 H 4.073028 3.303544 3.919835 11.137642 2.194401 35 H 2.799429 5.293302 7.178513 9.319621 2.833969 36 H 4.064474 5.510480 6.986909 11.066665 2.768336 37 H 3.257092 6.387254 7.988587 10.134671 3.502392 38 H 3.793035 1.917693 4.052202 9.744807 1.934180 39 H 5.279633 3.545861 4.959922 11.538295 2.710562 40 H 7.586497 6.078248 5.814407 15.074195 4.730544 41 H 7.581765 5.306430 5.862094 14.000430 4.714285 42 H 6.411693 3.228129 2.153186 12.902509 4.016872 43 H 3.359291 7.332830 8.684264 7.746477 5.836377 44 H 7.099461 2.103222 2.150451 11.912579 4.961053 45 H 4.111195 8.215030 9.827316 5.633539 7.107945 46 H 2.449447 5.890180 8.049970 5.652386 4.881728 47 H 5.847227 9.636977 11.397971 3.494361 8.904544 48 H 4.844670 7.767222 9.924166 3.495017 7.272314 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457007 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.586000 6.197333 4.757833 2.438782 23 C 5.074091 5.089160 2.798008 5.178685 6.532380 24 C 4.942847 5.583393 7.054599 5.333738 3.585147 25 C 5.644441 3.478974 4.239385 6.575095 6.147342 26 C 6.174339 6.689011 8.337951 6.625996 4.732208 27 C 5.223897 5.877138 7.086920 5.359116 4.123813 28 C 7.366371 7.826532 9.445905 7.698083 5.979929 29 C 6.586786 7.142361 8.357123 6.633846 5.509510 30 C 7.548996 8.030326 9.460022 7.706650 6.310260 31 C 8.923409 9.354735 10.760549 9.011850 7.720640 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626191 43 H 4.947976 5.465547 7.199428 5.796790 3.498554 44 H 6.490815 4.462021 5.036971 7.289507 6.982585 45 H 6.362579 6.835358 8.594942 6.947785 4.863973 46 H 4.570995 5.313814 6.256672 4.578321 3.716734 47 H 8.305867 8.711007 10.422566 8.681275 6.876334 48 H 7.049162 7.596668 8.616353 6.950474 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826228 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782012 4.309086 6.827791 4.543890 4.997727 22 C 6.662684 7.301190 1.373790 8.015559 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925287 7.809829 1.470284 9.276086 9.178010 25 C 4.912317 4.342187 7.250767 5.585277 5.076640 26 C 9.127113 9.158266 2.511240 10.494069 10.524949 27 C 8.141635 7.607432 2.482773 9.440358 8.975631 28 C 10.326690 10.156572 3.780616 11.685563 11.535632 29 C 9.463113 8.776803 3.762801 10.745037 10.134825 30 C 10.483370 9.991454 4.273867 11.805604 11.364476 31 C 11.830063 11.210591 5.702421 13.137770 12.573766 32 H 2.737819 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632056 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116593 35 H 4.550986 3.846259 4.098336 5.569162 4.994360 36 H 3.348041 3.009738 5.347772 4.130040 3.849012 37 H 4.528147 4.636827 4.296966 5.490142 5.579956 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803172 7.102692 4.405638 5.371486 43 H 7.581470 8.341010 2.220580 8.923393 9.593667 44 H 5.798617 4.892383 7.953315 6.368245 5.533444 45 H 9.240216 9.540850 2.745886 10.611512 10.883352 46 H 7.392106 6.661537 2.670898 8.643561 8.015140 47 H 11.250894 11.180228 4.655769 12.619490 12.558930 48 H 9.811359 8.868635 4.630109 11.037397 10.191839 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078047 8.854813 0.000000 24 C 7.823610 2.538609 9.812084 0.000000 25 C 2.091004 7.662919 5.632887 7.947020 0.000000 26 C 8.830106 3.025598 11.106157 1.403782 9.024629 27 C 8.033499 3.778125 9.784098 1.403217 7.808507 28 C 9.876288 4.409583 12.213757 2.425957 9.857700 29 C 9.168108 4.960033 11.019545 2.426841 8.752712 30 C 10.034819 5.219181 12.180244 2.803777 9.738234 31 C 11.263731 6.624106 13.452000 4.232348 10.818111 32 H 4.950267 4.211275 4.844380 5.688427 6.038172 33 H 3.198201 3.824877 6.132032 4.663999 3.871290 34 H 2.646797 4.614965 5.108078 6.065498 4.137735 35 H 6.410640 4.871326 5.727627 4.901480 6.527760 36 H 6.153628 5.781521 4.316187 6.398553 6.582317 37 H 7.009715 4.634085 5.932932 5.355606 7.593207 38 H 3.677138 5.671154 5.124485 5.635208 3.138934 39 H 4.687768 7.285972 3.372922 7.434888 4.276763 40 H 5.058227 8.515226 2.162735 9.990021 6.336400 41 H 5.779351 9.439994 2.145526 9.850675 5.539503 42 H 1.081145 6.945175 5.175810 8.213245 3.150622 43 H 7.614992 1.080595 9.826208 2.948837 8.471463 44 H 3.136753 8.480568 6.223366 8.508571 1.081491 45 H 8.948352 2.727847 11.342786 2.165836 9.368913 46 H 7.467692 4.044523 8.888528 2.147345 7.142291 47 H 10.706163 5.068222 13.198773 3.408811 10.746351 48 H 9.523032 5.902197 11.179688 3.409988 8.887892 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708919 5.020537 6.821953 6.255188 7.063147 34 H 7.066290 6.558233 8.293728 7.864083 8.652178 35 H 6.255138 4.669651 7.192825 5.859483 7.028257 36 H 7.706663 6.350839 8.763917 7.593310 8.719450 37 H 6.541358 5.516163 7.632984 6.771035 7.737957 38 H 6.935052 5.329255 7.797766 6.404568 7.571062 39 H 8.812810 7.054069 9.703379 8.131109 9.404815 40 H 11.149475 10.261989 12.389702 11.594113 12.599183 41 H 11.223884 9.516784 12.161597 10.598416 11.881921 42 H 9.152465 8.580800 10.278436 9.771116 10.565826 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583604 8.222295 10.304556 9.046028 10.061640 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382947 3.251867 0.000000 34 H 10.015368 2.606354 1.778875 0.000000 35 H 8.269198 3.059450 4.266354 4.749416 0.000000 36 H 9.998159 2.496823 4.716714 4.527015 1.776029 37 H 9.045585 2.473855 4.854830 4.877628 1.774130 38 H 8.740953 4.034335 2.601023 3.460932 3.492712 39 H 10.555309 4.319343 4.530199 4.581150 3.546234 40 H 13.958030 4.494154 6.149627 4.650794 6.438178 41 H 13.028364 5.806303 6.602089 6.116052 5.556434 42 H 11.840557 4.914942 3.580306 2.546706 6.846373 43 H 6.634978 5.143112 4.667225 5.397814 5.926894 44 H 11.044972 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844873 5.867891 7.052059 6.736297 46 H 4.596554 5.573833 4.583344 6.086140 3.783311 47 H 2.676188 8.956405 7.685664 9.113529 8.221639 48 H 2.676179 8.048937 6.776196 8.410508 6.060105 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822129 0.000000 39 H 3.171461 4.712193 2.412101 0.000000 40 H 4.931221 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420181 7.187041 4.508445 5.357778 4.701721 43 H 6.815412 5.592390 6.667612 8.347277 9.354873 44 H 7.266355 8.338939 3.662964 4.661076 7.154621 45 H 8.031766 6.782141 7.433371 9.307416 11.178195 46 H 5.501057 4.869631 4.466153 6.052913 9.516939 47 H 9.758050 8.562453 8.810670 10.753770 13.285693 48 H 7.826494 7.162020 6.520984 8.117780 11.943913 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485521 7.610401 0.000000 44 H 5.807104 4.167826 9.291381 0.000000 45 H 11.654825 9.148555 2.249666 10.009621 0.000000 46 H 8.508361 8.075500 4.798838 7.532869 4.298456 47 H 13.207282 11.061251 4.700578 11.198750 2.451503 48 H 10.550633 10.212671 6.348172 9.066436 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741271 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3015819488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1455 406. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000421 -0.000003134 -0.000002139 2 9 0.000000301 -0.000002316 -0.000000781 3 9 -0.000000181 0.000001414 -0.000000218 4 8 -0.000000193 0.000001467 0.000000607 5 7 -0.000000133 -0.000001055 0.000003172 6 7 -0.000000021 -0.000000257 -0.000001330 7 7 -0.000000065 0.000000425 0.000003527 8 7 0.000000025 -0.000001313 0.000005333 9 7 -0.000000306 0.000002431 -0.000000018 10 6 -0.000000025 0.000000026 0.000000072 11 6 0.000000142 -0.000000379 -0.000001629 12 6 0.000000182 -0.000001472 0.000001303 13 6 -0.000000073 0.000000439 -0.000000014 14 6 -0.000000021 0.000001114 -0.000002853 15 6 0.000000210 -0.000001065 -0.000001684 16 6 0.000000149 -0.000000765 -0.000000407 17 6 -0.000000219 0.000001983 0.000000378 18 6 0.000000239 -0.000001172 -0.000001548 19 6 0.000000092 -0.000000489 -0.000000452 20 6 -0.000000269 0.000002361 0.000000245 21 6 -0.000000025 -0.000001715 0.000003830 22 6 0.000000404 -0.000002836 -0.000001805 23 6 -0.000000158 0.000001097 -0.000000159 24 6 0.000000098 -0.000000426 -0.000001233 25 6 -0.000000311 0.000000346 0.000005173 26 6 0.000000159 -0.000001374 -0.000001255 27 6 -0.000000073 0.000001236 -0.000000736 28 6 0.000000150 -0.000000620 -0.000000964 29 6 -0.000000277 0.000001960 -0.000000431 30 6 -0.000000168 0.000001055 -0.000000627 31 6 -0.000000146 0.000001828 -0.000000281 32 1 0.000000254 -0.000001343 -0.000002150 33 1 0.000000130 -0.000001473 0.000001435 34 1 0.000000264 -0.000002489 0.000000876 35 1 -0.000000165 0.000002061 -0.000002440 36 1 -0.000000072 0.000001574 -0.000002912 37 1 0.000000065 0.000000727 -0.000004108 38 1 -0.000000261 0.000001554 0.000001811 39 1 -0.000000386 0.000002943 0.000000648 40 1 0.000000196 -0.000001455 -0.000000823 41 1 -0.000000457 0.000003571 0.000000529 42 1 0.000000282 -0.000003026 0.000003374 43 1 0.000000561 -0.000003817 -0.000001982 44 1 -0.000000357 0.000001171 0.000006077 45 1 0.000000392 -0.000002650 -0.000001598 46 1 -0.000000197 0.000001930 -0.000000633 47 1 0.000000223 -0.000001336 -0.000001076 48 1 -0.000000380 0.000003267 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000026 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.27D-11 DEPred=-1.49D-12 R=-8.52D+00 Trust test=-8.52D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.50373084D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70784 0.29216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 -0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 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3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.783654D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714531 2.562702 2 9 0 -3.569186 -1.142745 1.731917 3 9 0 -7.010348 -1.112175 -1.438187 4 8 0 -0.873557 0.290250 -1.258491 5 7 0 -2.130699 2.040712 0.730727 6 7 0 1.550272 -1.017728 0.229865 7 7 0 -1.823361 2.743131 -0.382172 8 7 0 -3.484758 3.761565 0.751122 9 7 0 8.660942 0.929720 -1.670666 10 6 0 -1.561300 -0.209823 -0.138805 11 6 0 -0.886717 -1.562273 0.256179 12 6 0 -1.438135 0.801592 1.025617 13 6 0 -3.038210 -0.457608 -0.476235 14 6 0 -0.805317 -2.513714 -0.940724 15 6 0 0.478420 -1.383345 0.866212 16 6 0 -3.968980 -0.907482 0.461863 17 6 0 -3.519364 -0.242496 -1.770089 18 6 0 2.652165 -0.968568 1.055231 19 6 0 -5.304172 -1.134871 0.170787 20 6 0 -4.851006 -0.456617 -2.113587 21 6 0 -3.122125 2.659657 1.390280 22 6 0 2.404217 -1.316057 2.361015 23 6 0 -5.722420 -0.899780 -1.130717 24 6 0 3.948872 -0.565544 0.491441 25 6 0 -2.665678 3.762720 -0.326463 26 6 0 5.113817 -0.522538 1.273525 27 6 0 4.033843 -0.212240 -0.863910 28 6 0 6.325767 -0.139258 0.723637 29 6 0 5.240846 0.172669 -1.425693 30 6 0 6.396806 0.211600 -0.633204 31 6 0 7.644676 0.607380 -1.205041 32 1 0 -1.527035 -2.012006 1.020961 33 1 0 -0.380142 1.026611 1.182483 34 1 0 -1.859315 0.401289 1.947610 35 1 0 -0.152189 -2.100539 -1.710740 36 1 0 -1.796847 -2.677977 -1.370233 37 1 0 -0.403931 -3.479727 -0.623541 38 1 0 -1.072256 1.245512 -1.315192 39 1 0 -2.815625 0.095697 -2.522180 40 1 0 -5.989076 -1.482664 0.934849 41 1 0 -5.210881 -0.286135 -3.121961 42 1 0 -3.535516 2.282963 2.315528 43 1 0 3.087329 -1.361068 3.197088 44 1 0 -2.679982 4.529043 -1.089462 45 1 0 5.080919 -0.791612 2.323981 46 1 0 3.135393 -0.243893 -1.469652 47 1 0 7.219391 -0.110214 1.337826 48 1 0 5.294544 0.443930 -2.474726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611018 4.273457 6.297562 0.000000 5 N 5.075931 3.634009 6.201279 2.932833 0.000000 6 N 2.562360 5.336725 8.722129 3.130649 4.811908 7 N 5.930680 4.755766 6.548541 2.772487 1.351442 8 N 7.156492 5.002134 6.401266 4.786120 2.189802 9 N 9.352683 12.862687 15.805465 9.564805 11.111278 10 C 3.861521 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369640 2.392957 3.841117 12 C 3.672605 2.969963 6.386109 2.407773 1.449835 13 C 5.017661 2.372190 4.139045 2.420111 2.919236 14 C 3.916168 4.081855 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023761 4.306974 16 C 5.229514 1.352117 3.591937 3.738426 3.484740 17 C 6.259415 3.616210 3.612959 2.746971 3.659988 18 C 2.538000 6.260467 9.980076 4.400983 5.660111 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405277 4.111171 2.355564 4.136314 4.661206 21 C 5.959287 3.843806 6.111073 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140511 5.872920 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641540 11.141219 5.201006 6.618988 25 C 7.072813 5.396002 6.623948 4.017265 2.090255 26 C 4.702404 8.717185 12.437702 6.551365 7.703758 27 C 4.977177 8.087657 11.095667 4.948815 6.754275 28 C 6.077504 9.996685 13.545185 7.479545 8.732934 29 C 6.294681 9.450792 12.318391 6.117819 7.904392 30 C 6.767070 10.331943 13.496376 7.297626 8.827474 31 C 8.191641 11.723453 14.757403 8.524302 10.067750 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271007 3.895893 7.443248 2.596929 2.072904 34 H 3.416344 2.313920 6.347231 3.356059 2.059650 35 H 4.384971 4.944201 6.934371 2.537868 5.198579 36 H 4.784381 3.888632 5.443983 3.110518 5.176052 37 H 3.821399 4.585685 7.064963 3.851810 5.940625 38 H 5.208264 4.606876 6.390208 0.977354 2.436889 39 H 6.469726 4.494322 4.497744 2.325163 3.851443 40 H 6.938233 2.570356 2.609896 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453893 42 H 5.866821 3.475228 6.139364 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186086 6.699466 44 H 8.005974 6.396878 7.120184 4.610760 3.131548 45 H 4.433126 8.677451 12.667100 7.032804 7.909990 46 H 4.909744 7.483940 10.182877 4.049887 6.147586 47 H 6.775524 10.845037 14.532572 8.508646 9.613492 48 H 7.118556 9.938767 12.446134 6.288745 8.243717 6 7 8 9 10 6 N 0.000000 7 N 5.089209 0.000000 8 N 6.961672 2.254286 0.000000 9 N 7.613554 10.717709 12.704427 0.000000 10 C 3.235817 2.974532 4.501509 10.399010 0.000000 11 C 2.497226 4.452111 5.944580 10.053883 1.562112 12 C 3.587997 2.428959 3.609080 10.453599 1.547259 13 C 4.676161 3.424827 4.416700 11.841516 1.535095 14 C 3.026062 5.383569 7.029999 10.099510 2.553918 15 C 1.299030 4.887173 6.495393 8.873538 2.558842 16 C 5.525226 4.317760 4.702993 12.939781 2.577683 17 C 5.504727 3.703608 4.731830 12.236987 2.548759 18 C 1.377612 5.989421 7.754255 6.865815 4.444627 19 C 6.855699 5.240297 5.255677 14.236499 3.867899 20 C 6.839807 4.733162 5.278850 13.590101 3.844845 21 C 6.058136 2.198942 1.324472 12.296453 3.606687 22 C 2.315172 6.471050 7.940657 7.774611 4.816449 23 C 7.399807 5.388301 5.502417 14.509298 4.332995 24 C 2.454826 6.710380 8.605241 5.395751 5.557494 25 C 6.398157 1.323693 1.353545 11.752664 4.127465 26 C 3.746104 7.844129 9.620912 4.833157 6.830056 27 C 2.830773 6.578231 8.656144 4.833733 5.641933 28 C 4.880663 8.714314 10.557632 3.511189 7.934395 29 C 4.216427 7.589416 9.682711 3.511438 6.933367 30 C 5.073956 8.604813 10.590747 2.591975 7.984578 31 C 6.468515 9.740752 11.731997 1.163403 9.303477 32 H 3.329301 4.966681 6.102427 10.940452 2.143384 33 H 2.968721 2.734495 4.159890 9.481090 2.160950 34 H 4.073025 3.303544 3.919835 11.137638 2.194401 35 H 2.799429 5.293302 7.178513 9.319622 2.833969 36 H 4.064474 5.510479 6.986909 11.066666 2.768335 37 H 3.257093 6.387254 7.988587 10.134674 3.502392 38 H 3.793034 1.917693 4.052203 9.744805 1.934180 39 H 5.279633 3.545861 4.959923 11.538295 2.710562 40 H 7.586497 6.078246 5.814405 15.074194 4.730544 41 H 7.581765 5.306429 5.862094 14.000430 4.714285 42 H 6.411691 3.228129 2.153186 12.902504 4.016872 43 H 3.359291 7.332832 8.684264 7.746477 5.836377 44 H 7.099461 2.103222 2.150451 11.912577 4.961054 45 H 4.111195 8.215032 9.827316 5.633539 7.107945 46 H 2.449447 5.890175 8.049965 5.652386 4.881726 47 H 5.847228 9.636977 11.397970 3.494361 8.904544 48 H 4.844670 7.767218 9.924160 3.495017 7.272312 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574689 3.638353 1.397083 3.634877 4.922794 18 C 3.676229 4.457006 5.914967 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439158 22 C 3.914231 4.586000 6.197333 4.757832 2.438782 23 C 5.074091 5.089160 2.798008 5.178686 6.532380 24 C 4.942847 5.583390 7.054598 5.333738 3.585147 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689010 8.337951 6.625996 4.732208 27 C 5.223897 5.877135 7.086919 5.359118 4.123813 28 C 7.366371 7.826530 9.445905 7.698084 5.979929 29 C 6.586786 7.142357 8.357122 6.633847 5.509510 30 C 7.548996 8.030323 9.460021 7.706651 6.310260 31 C 8.923409 9.354732 10.760548 9.011851 7.720640 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768114 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653952 4.951716 40 H 5.147911 5.092850 3.427756 5.608226 6.468623 41 H 5.633715 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626190 43 H 4.947976 5.465547 7.199428 5.796789 3.498554 44 H 6.490815 4.462022 5.036970 7.289508 6.982586 45 H 6.362579 6.835358 8.594942 6.947784 4.863973 46 H 4.570995 5.313809 6.256671 4.578324 3.716735 47 H 8.305867 8.711006 10.422566 8.681275 6.876334 48 H 7.049162 7.596663 8.616352 6.950476 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826228 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309086 6.827789 4.543889 4.997727 22 C 6.662683 7.301190 1.373790 8.015559 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925287 7.809829 1.470284 9.276085 9.178010 25 C 4.912315 4.342187 7.250767 5.585275 5.076640 26 C 9.127112 9.158266 2.511240 10.494068 10.524949 27 C 8.141634 7.607432 2.482773 9.440358 8.975631 28 C 10.326689 10.156572 3.780616 11.685562 11.535632 29 C 9.463112 8.776803 3.762801 10.745037 10.134825 30 C 10.483369 9.991454 4.273867 11.805603 11.364476 31 C 11.830062 11.210591 5.702421 13.137769 12.573766 32 H 2.737819 3.858821 4.307628 3.969750 4.826324 33 H 4.140020 4.492553 3.632055 5.471891 5.749144 34 H 2.893270 4.122076 4.798573 4.169403 5.116594 35 H 4.550987 3.846260 4.098336 5.569164 4.994361 36 H 3.348043 3.009737 5.347772 4.130042 3.849012 37 H 4.528148 4.636827 4.296967 5.490143 5.579955 38 H 4.022974 2.899904 4.938863 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803173 7.102689 4.405637 5.371487 43 H 7.581470 8.341010 2.220580 8.923393 9.593667 44 H 5.798615 4.892382 7.953315 6.368243 5.533443 45 H 9.240216 9.540850 2.745885 10.611512 10.883353 46 H 7.392105 6.661536 2.670898 8.643561 8.015140 47 H 11.250893 11.180229 4.655769 12.619490 12.558930 48 H 9.811358 8.868634 4.630109 11.037396 10.191839 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078047 8.854813 0.000000 24 C 7.823607 2.538609 9.812084 0.000000 25 C 2.091004 7.662920 5.632886 7.947019 0.000000 26 C 8.830104 3.025598 11.106157 1.403782 9.024630 27 C 8.033495 3.778125 9.784098 1.403217 7.808504 28 C 9.876285 4.409582 12.213757 2.425957 9.857699 29 C 9.168103 4.960033 11.019545 2.426841 8.752708 30 C 10.034816 5.219181 12.180244 2.803776 9.738232 31 C 11.263727 6.624105 13.452000 4.232348 10.818108 32 H 4.950267 4.211275 4.844380 5.688427 6.038172 33 H 3.198201 3.824877 6.132032 4.663996 3.871290 34 H 2.646797 4.614963 5.108078 6.065494 4.137735 35 H 6.410641 4.871326 5.727628 4.901480 6.527760 36 H 6.153628 5.781521 4.316188 6.398553 6.582317 37 H 7.009715 4.634085 5.932932 5.355608 7.593207 38 H 3.677139 5.671155 5.124484 5.635208 3.138935 39 H 4.687769 7.285972 3.372922 7.434888 4.276764 40 H 5.058226 8.515226 2.162735 9.990021 6.336397 41 H 5.779352 9.439994 2.145526 9.850676 5.539503 42 H 1.081145 6.945173 5.175810 8.213242 3.150622 43 H 7.614992 1.080595 9.826208 2.948837 8.471464 44 H 3.136753 8.480570 6.223364 8.508570 1.081491 45 H 8.948352 2.727847 11.342786 2.165836 9.368915 46 H 7.467687 4.044523 8.888528 2.147345 7.142286 47 H 10.706162 5.068222 13.198773 3.408811 10.746352 48 H 9.523027 5.902197 11.179688 3.409988 8.887887 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708918 5.020532 6.821951 6.255183 7.063143 34 H 7.066287 6.558229 8.293725 7.864078 8.652174 35 H 6.255138 4.669653 7.192826 5.859484 7.028258 36 H 7.706663 6.350840 8.763918 7.593312 8.719451 37 H 6.541359 5.516166 7.632985 6.771038 7.737959 38 H 6.935053 5.329253 7.797767 6.404566 7.571061 39 H 8.812811 7.054069 9.703380 8.131109 9.404815 40 H 11.149474 10.261989 12.389702 11.594112 12.599182 41 H 11.223884 9.516784 12.161598 10.598417 11.881921 42 H 9.152462 8.580795 10.278432 9.771111 10.565821 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583605 8.222292 10.304557 9.046025 10.061638 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382943 3.251868 0.000000 34 H 10.015364 2.606354 1.778875 0.000000 35 H 8.269199 3.059450 4.266353 4.749416 0.000000 36 H 9.998160 2.496823 4.716713 4.527015 1.776029 37 H 9.045588 2.473855 4.854830 4.877628 1.774130 38 H 8.740952 4.034335 2.601023 3.460932 3.492713 39 H 10.555309 4.319343 4.530199 4.581150 3.546234 40 H 13.958030 4.494154 6.149627 4.650795 6.438180 41 H 13.028365 5.806303 6.602089 6.116052 5.556435 42 H 11.840552 4.914941 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667226 5.397812 5.926894 44 H 11.044970 6.969110 4.766343 5.189957 7.122295 45 H 4.580833 6.844873 5.867891 7.052058 6.736297 46 H 4.596554 5.573833 4.583338 6.086136 3.783313 47 H 2.676188 8.956405 7.685663 9.113527 8.221639 48 H 2.676179 8.048937 6.776191 8.410503 6.060107 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712192 2.412101 0.000000 40 H 4.931223 6.132755 6.056463 4.951067 0.000000 41 H 4.521624 6.288712 4.768499 2.498557 4.300578 42 H 6.420181 7.187040 4.508445 5.357779 4.701720 43 H 6.815412 5.592390 6.667614 8.347278 9.354872 44 H 7.266354 8.338939 3.662965 4.661077 7.154618 45 H 8.031766 6.782141 7.433372 9.307416 11.178194 46 H 5.501059 4.869635 4.466150 6.052912 9.516938 47 H 9.758050 8.562454 8.810670 10.753771 13.285692 48 H 7.826496 7.162024 6.520981 8.117780 11.943912 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485521 7.610399 0.000000 44 H 5.807103 4.167826 9.291382 0.000000 45 H 11.654825 9.148554 2.249666 10.009623 0.000000 46 H 8.508361 8.075495 4.798838 7.532865 4.298456 47 H 13.207283 11.061248 4.700577 11.198751 2.451503 48 H 10.550633 10.212665 6.348172 9.066431 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3016718439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 10. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000447 -0.000003153 -0.000002099 2 9 0.000000303 -0.000002333 -0.000000762 3 9 -0.000000153 0.000001410 -0.000000225 4 8 -0.000000178 0.000001483 0.000000605 5 7 0.000000013 -0.000001120 0.000003008 6 7 0.000000041 -0.000000294 -0.000001333 7 7 -0.000000106 0.000000424 0.000003729 8 7 -0.000000015 -0.000001149 0.000005201 9 7 -0.000000322 0.000002396 -0.000000019 10 6 -0.000000016 0.000000068 0.000000079 11 6 0.000000138 -0.000000389 -0.000001653 12 6 0.000000134 -0.000001396 0.000001313 13 6 -0.000000055 0.000000419 0.000000033 14 6 -0.000000027 0.000001101 -0.000002850 15 6 0.000000214 -0.000001012 -0.000001692 16 6 0.000000114 -0.000000780 -0.000000418 17 6 -0.000000274 0.000002008 0.000000319 18 6 0.000000230 -0.000001189 -0.000001490 19 6 0.000000071 -0.000000501 -0.000000513 20 6 -0.000000286 0.000002360 0.000000273 21 6 0.000000014 -0.000001777 0.000003776 22 6 0.000000406 -0.000002791 -0.000001856 23 6 -0.000000126 0.000001093 -0.000000127 24 6 0.000000086 -0.000000446 -0.000001164 25 6 -0.000000318 0.000000289 0.000005221 26 6 0.000000189 -0.000001324 -0.000001278 27 6 -0.000000127 0.000001201 -0.000000727 28 6 0.000000102 -0.000000626 -0.000000910 29 6 -0.000000283 0.000001939 -0.000000493 30 6 -0.000000159 0.000001030 -0.000000549 31 6 -0.000000059 0.000001879 -0.000000325 32 1 0.000000240 -0.000001351 -0.000002141 33 1 0.000000124 -0.000001489 0.000001437 34 1 0.000000259 -0.000002500 0.000000887 35 1 -0.000000159 0.000002072 -0.000002449 36 1 -0.000000080 0.000001571 -0.000002914 37 1 0.000000072 0.000000723 -0.000004111 38 1 -0.000000257 0.000001554 0.000001800 39 1 -0.000000382 0.000002958 0.000000651 40 1 0.000000209 -0.000001463 -0.000000824 41 1 -0.000000450 0.000003577 0.000000536 42 1 0.000000229 -0.000003063 0.000003459 43 1 0.000000533 -0.000003811 -0.000002009 44 1 -0.000000358 0.000001174 0.000006090 45 1 0.000000388 -0.000002621 -0.000001607 46 1 -0.000000201 0.000001914 -0.000000652 47 1 0.000000208 -0.000001316 -0.000001086 48 1 -0.000000372 0.000003251 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000045 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 Trust test= 0.00D+00 RLast= 5.70D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.82676498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12671 0.87329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 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D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.109281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714527 2.562703 2 9 0 -3.569187 -1.142748 1.731916 3 9 0 -7.010347 -1.112177 -1.438191 4 8 0 -0.873557 0.290253 -1.258489 5 7 0 -2.130701 2.040712 0.730730 6 7 0 1.550273 -1.017727 0.229866 7 7 0 -1.823362 2.743133 -0.382168 8 7 0 -3.484763 3.761564 0.751124 9 7 0 8.660944 0.929712 -1.670670 10 6 0 -1.561301 -0.209822 -0.138803 11 6 0 -0.886717 -1.562271 0.256180 12 6 0 -1.438137 0.801593 1.025620 13 6 0 -3.038210 -0.457607 -0.476235 14 6 0 -0.805315 -2.513712 -0.940723 15 6 0 0.478421 -1.383343 0.866213 16 6 0 -3.968980 -0.907484 0.461862 17 6 0 -3.519363 -0.242494 -1.770089 18 6 0 2.652166 -0.968566 1.055231 19 6 0 -5.304171 -1.134873 0.170785 20 6 0 -4.851004 -0.456617 -2.113588 21 6 0 -3.122130 2.659656 1.390281 22 6 0 2.404218 -1.316053 2.361016 23 6 0 -5.722419 -0.899782 -1.130720 24 6 0 3.948872 -0.565544 0.491440 25 6 0 -2.665681 3.762721 -0.326460 26 6 0 5.113818 -0.522536 1.273524 27 6 0 4.033844 -0.212243 -0.863911 28 6 0 6.325768 -0.139258 0.723636 29 6 0 5.240848 0.172663 -1.425695 30 6 0 6.396807 0.211597 -0.633206 31 6 0 7.644677 0.607374 -1.205044 32 1 0 -1.527035 -2.012005 1.020962 33 1 0 -0.380145 1.026612 1.182487 34 1 0 -1.859318 0.401289 1.947612 35 1 0 -0.152189 -2.100536 -1.710740 36 1 0 -1.796846 -2.677976 -1.370232 37 1 0 -0.403929 -3.479725 -0.623541 38 1 0 -1.072256 1.245515 -1.315189 39 1 0 -2.815623 0.095700 -2.522179 40 1 0 -5.989076 -1.482668 0.934846 41 1 0 -5.210879 -0.286134 -3.121962 42 1 0 -3.535522 2.282959 2.315528 43 1 0 3.087329 -1.361063 3.197089 44 1 0 -2.679984 4.529045 -1.089458 45 1 0 5.080920 -0.791607 2.323982 46 1 0 3.135395 -0.243897 -1.469653 47 1 0 7.219392 -0.110213 1.337825 48 1 0 5.294546 0.443922 -2.474729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611017 4.273457 6.297563 0.000000 5 N 5.075929 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336726 8.722129 3.130648 4.811910 7 N 5.930677 4.755767 6.548543 2.772488 1.351442 8 N 7.156490 5.002135 6.401265 4.786120 2.189802 9 N 9.352683 12.862689 15.805465 9.564806 11.111285 10 C 3.861521 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369640 2.392957 3.841117 12 C 3.672603 2.969964 6.386109 2.407773 1.449835 13 C 5.017661 2.372190 4.139045 2.420111 2.919236 14 C 3.916169 4.081853 6.380767 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229515 1.352117 3.591937 3.738426 3.484740 17 C 6.259415 3.616210 3.612959 2.746971 3.659988 18 C 2.538000 6.260469 9.980077 4.400982 5.660113 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405278 4.111171 2.355564 4.136314 4.661206 21 C 5.959286 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008940 10.154288 5.140510 5.872920 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641541 11.141219 5.201006 6.618991 25 C 7.072811 5.396003 6.623948 4.017265 2.090255 26 C 4.702404 8.717187 12.437702 6.551364 7.703760 27 C 4.977177 8.087659 11.095667 4.948816 6.754281 28 C 6.077504 9.996687 13.545185 7.479544 8.732938 29 C 6.294681 9.450795 12.318390 6.117820 7.904398 30 C 6.767070 10.331945 13.496376 7.297627 8.827479 31 C 8.191641 11.723455 14.757403 8.524303 10.067756 32 H 2.767164 2.330547 6.076499 3.305045 4.107695 33 H 3.271005 3.895893 7.443248 2.596929 2.072904 34 H 3.416343 2.313920 6.347231 3.356059 2.059650 35 H 4.384972 4.944200 6.934369 2.537868 5.198579 36 H 4.784381 3.888629 5.443981 3.110520 5.176052 37 H 3.821401 4.585684 7.064963 3.851811 5.940625 38 H 5.208262 4.606876 6.390208 0.977354 2.436889 39 H 6.469725 4.494322 4.497744 2.325163 3.851442 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360965 5.195101 2.599138 4.755746 5.453892 42 H 5.866821 3.475227 6.139362 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186084 6.699466 44 H 8.005971 6.396879 7.120185 4.610760 3.131548 45 H 4.433126 8.677453 12.667100 7.032802 7.909991 46 H 4.909744 7.483942 10.182876 4.049889 6.147592 47 H 6.775524 10.845039 14.532573 8.508645 9.613495 48 H 7.118556 9.938769 12.446133 6.288747 8.243725 6 7 8 9 10 6 N 0.000000 7 N 5.089210 0.000000 8 N 6.961675 2.254286 0.000000 9 N 7.613554 10.717715 12.704435 0.000000 10 C 3.235818 2.974533 4.501509 10.399012 0.000000 11 C 2.497226 4.452111 5.944580 10.053883 1.562112 12 C 3.588000 2.428959 3.609080 10.453604 1.547259 13 C 4.676161 3.424827 4.416699 11.841517 1.535095 14 C 3.026061 5.383570 7.029998 10.099508 2.553918 15 C 1.299030 4.887173 6.495394 8.873538 2.558842 16 C 5.525226 4.317762 4.702993 12.939782 2.577683 17 C 5.504727 3.703609 4.731828 12.236987 2.548759 18 C 1.377612 5.989422 7.754257 6.865815 4.444627 19 C 6.855699 5.240298 5.255676 14.236499 3.867899 20 C 6.839807 4.733163 5.278848 13.590100 3.844845 21 C 6.058139 2.198942 1.324472 12.296462 3.606687 22 C 2.315172 6.471049 7.940657 7.774611 4.816449 23 C 7.399807 5.388302 5.502416 14.509298 4.332995 24 C 2.454826 6.710382 8.605245 5.395751 5.557495 25 C 6.398159 1.323693 1.353545 11.752671 4.127465 26 C 3.746104 7.844130 9.620915 4.833157 6.830056 27 C 2.830773 6.578236 8.656150 4.833733 5.641935 28 C 4.880664 8.714316 10.557637 3.511189 7.934396 29 C 4.216427 7.589422 9.682718 3.511438 6.933369 30 C 5.073956 8.604817 10.590754 2.591975 7.984580 31 C 6.468515 9.740758 11.732006 1.163403 9.303478 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968724 2.734495 4.159890 9.481096 2.160950 34 H 4.073028 3.303544 3.919835 11.137643 2.194401 35 H 2.799429 5.293303 7.178513 9.319620 2.833969 36 H 4.064473 5.510480 6.986908 11.066664 2.768336 37 H 3.257091 6.387254 7.988587 10.134670 3.502392 38 H 3.793035 1.917693 4.052202 9.744808 1.934180 39 H 5.279632 3.545861 4.959921 11.538294 2.710562 40 H 7.586497 6.078247 5.814405 15.074196 4.730544 41 H 7.581764 5.306430 5.862093 14.000429 4.714285 42 H 6.411694 3.228129 2.153186 12.902513 4.016871 43 H 3.359291 7.332830 8.684264 7.746477 5.836377 44 H 7.099462 2.103222 2.150451 11.912584 4.961054 45 H 4.111195 8.215031 9.827318 5.633539 7.107945 46 H 2.449447 5.890182 8.049973 5.652386 4.881728 47 H 5.847228 9.636979 11.397974 3.494361 8.904545 48 H 4.844670 7.767225 9.924169 3.495017 7.272314 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439159 22 C 3.914231 4.586000 6.197333 4.757833 2.438782 23 C 5.074091 5.089160 2.798008 5.178685 6.532380 24 C 4.942847 5.583393 7.054599 5.333737 3.585147 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174338 6.689012 8.337951 6.625995 4.732208 27 C 5.223897 5.877139 7.086920 5.359116 4.123813 28 C 7.366371 7.826533 9.445905 7.698083 5.979929 29 C 6.586786 7.142362 8.357123 6.633845 5.509510 30 C 7.548996 8.030327 9.460022 7.706650 6.310260 31 C 8.923409 9.354737 10.760549 9.011849 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092851 3.427756 5.608224 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034027 42 H 5.103222 2.873558 3.943599 6.408218 5.626191 43 H 4.947976 5.465547 7.199428 5.796790 3.498554 44 H 6.490815 4.462022 5.036970 7.289508 6.982585 45 H 6.362579 6.835359 8.594942 6.947784 4.863973 46 H 4.570995 5.313815 6.256672 4.578321 3.716735 47 H 8.305867 8.711009 10.422566 8.681274 6.876334 48 H 7.049162 7.596669 8.616353 6.950473 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826228 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827792 4.543889 4.997725 22 C 6.662684 7.301189 1.373790 8.015560 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925288 7.809829 1.470284 9.276086 9.178010 25 C 4.912316 4.342187 7.250768 5.585276 5.076640 26 C 9.127113 9.158265 2.511240 10.494069 10.524949 27 C 8.141635 7.607432 2.482773 9.440359 8.975630 28 C 10.326691 10.156571 3.780616 11.685563 11.535632 29 C 9.463113 8.776802 3.762801 10.745037 10.134824 30 C 10.483371 9.991454 4.273867 11.805604 11.364475 31 C 11.830064 11.210591 5.702421 13.137770 12.573766 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632057 5.471891 5.749144 34 H 2.893270 4.122076 4.798576 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348041 3.009738 5.347772 4.130040 3.849012 37 H 4.528147 4.636827 4.296966 5.490142 5.579955 38 H 4.022974 2.899904 4.938862 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803171 7.102693 4.405636 5.371484 43 H 7.581471 8.341010 2.220580 8.923394 9.593667 44 H 5.798616 4.892382 7.953316 6.368244 5.533443 45 H 9.240216 9.540850 2.745886 10.611513 10.883352 46 H 7.392106 6.661536 2.670898 8.643561 8.015140 47 H 11.250894 11.180228 4.655769 12.619491 12.558929 48 H 9.811359 8.868634 4.630109 11.037397 10.191838 21 22 23 24 25 21 C 0.000000 22 C 6.876707 0.000000 23 C 5.078045 8.854814 0.000000 24 C 7.823612 2.538609 9.812084 0.000000 25 C 2.091004 7.662919 5.632886 7.947021 0.000000 26 C 8.830108 3.025598 11.106157 1.403782 9.024631 27 C 8.033502 3.778125 9.784098 1.403217 7.808510 28 C 9.876291 4.409582 12.213757 2.425957 9.857703 29 C 9.168111 4.960033 11.019545 2.426841 8.752715 30 C 10.034823 5.219181 12.180244 2.803777 9.738238 31 C 11.263735 6.624106 13.452000 4.232348 10.818115 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824877 6.132032 4.664000 3.871290 34 H 2.646797 4.614964 5.108078 6.065498 4.137735 35 H 6.410640 4.871327 5.727626 4.901479 6.527760 36 H 6.153627 5.781521 4.316186 6.398552 6.582318 37 H 7.009714 4.634085 5.932932 5.355606 7.593208 38 H 3.677138 5.671153 5.124485 5.635208 3.138935 39 H 4.687767 7.285971 3.372922 7.434887 4.276763 40 H 5.058225 8.515227 2.162735 9.990022 6.336398 41 H 5.779350 9.439994 2.145526 9.850675 5.539502 42 H 1.081145 6.945175 5.175808 8.213247 3.150622 43 H 7.614993 1.080595 9.826209 2.948837 8.471463 44 H 3.136752 8.480568 6.223365 8.508573 1.081491 45 H 8.948354 2.727847 11.342786 2.165836 9.368915 46 H 7.467694 4.044523 8.888528 2.147345 7.142293 47 H 10.706167 5.068222 13.198773 3.408811 10.746354 48 H 9.523036 5.902197 11.179687 3.409988 8.887896 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708921 5.020538 6.821955 6.255190 7.063149 34 H 7.066290 6.558234 8.293729 7.864084 8.652179 35 H 6.255137 4.669651 7.192825 5.859482 7.028256 36 H 7.706662 6.350838 8.763917 7.593310 8.719449 37 H 6.541357 5.516162 7.632983 6.771034 7.737956 38 H 6.935052 5.329256 7.797767 6.404569 7.571063 39 H 8.812810 7.054068 9.703379 8.131108 9.404814 40 H 11.149475 10.261989 12.389703 11.594113 12.599183 41 H 11.223883 9.516783 12.161597 10.598415 11.881920 42 H 9.152467 8.580802 10.278439 9.771119 10.565829 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583606 8.222297 10.304559 9.046032 10.061643 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382949 3.251867 0.000000 34 H 10.015370 2.606353 1.778875 0.000000 35 H 8.269198 3.059450 4.266355 4.749416 0.000000 36 H 9.998159 2.496823 4.716714 4.527014 1.776029 37 H 9.045584 2.473855 4.854831 4.877627 1.774130 38 H 8.740954 4.034335 2.601023 3.460932 3.492713 39 H 10.555309 4.319344 4.530199 4.581150 3.546233 40 H 13.958031 4.494154 6.149628 4.650795 6.438178 41 H 13.028364 5.806304 6.602089 6.116052 5.556434 42 H 11.840560 4.914941 3.580306 2.546705 6.846372 43 H 6.634978 5.143113 4.667225 5.397813 5.926895 44 H 11.044976 6.969110 4.766343 5.189957 7.122295 45 H 4.580833 6.844873 5.867892 7.052060 6.736297 46 H 4.596554 5.573833 4.583346 6.086141 3.783310 47 H 2.676188 8.956405 7.685666 9.113531 8.221639 48 H 2.676179 8.048937 6.776198 8.410509 6.060104 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412101 0.000000 40 H 4.931220 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420179 7.187040 4.508445 5.357777 4.701719 43 H 6.815413 5.592390 6.667612 8.347277 9.354874 44 H 7.266355 8.338939 3.662965 4.661077 7.154620 45 H 8.031766 6.782141 7.433371 9.307415 11.178196 46 H 5.501056 4.869630 4.466154 6.052912 9.516939 47 H 9.758050 8.562453 8.810670 10.753770 13.285693 48 H 7.826493 7.162019 6.520985 8.117780 11.943913 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485521 7.610401 0.000000 44 H 5.807103 4.167826 9.291380 0.000000 45 H 11.654824 9.148557 2.249666 10.009622 0.000000 46 H 8.508360 8.075502 4.798838 7.532871 4.298456 47 H 13.207282 11.061254 4.700578 11.198753 2.451503 48 H 10.550632 10.212674 6.348172 9.066439 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741272 0.0622986 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3015870102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2422 661. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000478 -0.000003147 -0.000002097 2 9 0.000000308 -0.000002318 -0.000000757 3 9 -0.000000154 0.000001421 -0.000000212 4 8 -0.000000198 0.000001490 0.000000595 5 7 0.000000058 -0.000001040 0.000002894 6 7 0.000000104 -0.000000229 -0.000001383 7 7 -0.000000231 0.000000341 0.000003825 8 7 -0.000000098 -0.000001023 0.000005231 9 7 -0.000000253 0.000002448 -0.000000037 10 6 -0.000000019 0.000000090 0.000000104 11 6 0.000000101 -0.000000376 -0.000001692 12 6 0.000000097 -0.000001316 0.000001323 13 6 -0.000000047 0.000000408 0.000000004 14 6 -0.000000027 0.000001086 -0.000002857 15 6 0.000000193 -0.000001067 -0.000001641 16 6 0.000000094 -0.000000787 -0.000000415 17 6 -0.000000261 0.000001987 0.000000328 18 6 0.000000187 -0.000001212 -0.000001424 19 6 0.000000074 -0.000000476 -0.000000508 20 6 -0.000000302 0.000002343 0.000000280 21 6 0.000000137 -0.000001916 0.000003817 22 6 0.000000406 -0.000002811 -0.000001874 23 6 -0.000000113 0.000001100 -0.000000140 24 6 0.000000091 -0.000000457 -0.000001137 25 6 -0.000000207 0.000000212 0.000005136 26 6 0.000000263 -0.000001341 -0.000001287 27 6 -0.000000114 0.000001235 -0.000000778 28 6 0.000000115 -0.000000595 -0.000001086 29 6 -0.000000116 0.000001983 -0.000000409 30 6 -0.000000031 0.000001069 -0.000000578 31 6 -0.000000409 0.000001749 -0.000000178 32 1 0.000000239 -0.000001354 -0.000002131 33 1 0.000000119 -0.000001504 0.000001432 34 1 0.000000271 -0.000002509 0.000000890 35 1 -0.000000152 0.000002075 -0.000002449 36 1 -0.000000082 0.000001576 -0.000002913 37 1 0.000000070 0.000000720 -0.000004104 38 1 -0.000000248 0.000001541 0.000001796 39 1 -0.000000380 0.000002944 0.000000647 40 1 0.000000208 -0.000001452 -0.000000823 41 1 -0.000000448 0.000003572 0.000000536 42 1 0.000000215 -0.000003051 0.000003488 43 1 0.000000521 -0.000003813 -0.000002027 44 1 -0.000000379 0.000001197 0.000006080 45 1 0.000000378 -0.000002643 -0.000001607 46 1 -0.000000223 0.000001923 -0.000000653 47 1 0.000000169 -0.000001334 -0.000001093 48 1 -0.000000401 0.000003259 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000018 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= -2.27D-11 DEPred=-3.11D-12 R= 7.31D+00 Trust test= 7.31D+00 RLast= 7.10D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.45031888D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.10291 -0.10291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 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0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 -0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 -0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 -0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 -0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 0.00000 -0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14024 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 -0.00000 -0.00000 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3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D102 0.00233 0.00000 -0.00000 0.00000 0.00000 0.00233 D103 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D107 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00116 0.00000 0.00000 0.00000 0.00000 -0.00116 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 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 0.000008 0.000004 NO Predicted change in Energy=-8.305846D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714539 2.562699 2 9 0 -3.569184 -1.142742 1.731919 3 9 0 -7.010351 -1.112171 -1.438180 4 8 0 -0.873558 0.290247 -1.258495 5 7 0 -2.130695 2.040711 0.730725 6 7 0 1.550271 -1.017729 0.229865 7 7 0 -1.823358 2.743129 -0.382176 8 7 0 -3.484751 3.761567 0.751121 9 7 0 8.660940 0.929730 -1.670661 10 6 0 -1.561300 -0.209825 -0.138807 11 6 0 -0.886718 -1.562275 0.256177 12 6 0 -1.438132 0.801591 1.025614 13 6 0 -3.038210 -0.457608 -0.476235 14 6 0 -0.805318 -2.513716 -0.940726 15 6 0 0.478420 -1.383348 0.866210 16 6 0 -3.968980 -0.907480 0.461865 17 6 0 -3.519366 -0.242498 -1.770089 18 6 0 2.652165 -0.968571 1.055230 19 6 0 -5.304172 -1.134867 0.170792 20 6 0 -4.851008 -0.456618 -2.113584 21 6 0 -3.122118 2.659659 1.390280 22 6 0 2.404216 -1.316063 2.361014 23 6 0 -5.722422 -0.899778 -1.130713 24 6 0 3.948870 -0.565545 0.491441 25 6 0 -2.665674 3.762719 -0.326467 26 6 0 5.113815 -0.522536 1.273526 27 6 0 4.033842 -0.212240 -0.863909 28 6 0 6.325765 -0.139254 0.723640 29 6 0 5.240845 0.172671 -1.425691 30 6 0 6.396804 0.211605 -0.633201 31 6 0 7.644673 0.607388 -1.205037 32 1 0 -1.527037 -2.012007 1.020959 33 1 0 -0.380139 1.026609 1.182478 34 1 0 -1.859311 0.401289 1.947608 35 1 0 -0.152190 -2.100542 -1.710742 36 1 0 -1.796849 -2.677978 -1.370236 37 1 0 -0.403933 -3.479730 -0.623543 38 1 0 -1.072256 1.245509 -1.315196 39 1 0 -2.815627 0.095694 -2.522181 40 1 0 -5.989076 -1.482659 0.934855 41 1 0 -5.210885 -0.286136 -3.121958 42 1 0 -3.535507 2.282967 2.315529 43 1 0 3.087328 -1.361076 3.197086 44 1 0 -2.679979 4.529041 -1.089466 45 1 0 5.080917 -0.791611 2.323983 46 1 0 3.135393 -0.243894 -1.469652 47 1 0 7.219388 -0.110208 1.337830 48 1 0 5.294543 0.443933 -2.474724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611021 4.273457 6.297563 0.000000 5 N 5.075934 3.634008 6.201279 2.932833 0.000000 6 N 2.562360 5.336724 8.722130 3.130649 4.811905 7 N 5.930684 4.755765 6.548540 2.772487 1.351442 8 N 7.156494 5.002134 6.401267 4.786121 2.189802 9 N 9.352683 12.862683 15.805466 9.564803 11.111269 10 C 3.861523 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369640 2.392957 3.841117 12 C 3.672607 2.969963 6.386109 2.407773 1.449835 13 C 5.017661 2.372190 4.139045 2.420111 2.919236 14 C 3.916167 4.081857 6.380770 2.822737 5.029233 15 C 1.749953 4.146136 7.839990 3.023762 4.306973 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259416 3.616210 3.612958 2.746971 3.659989 18 C 2.538000 6.260465 9.980076 4.400985 5.660108 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405277 4.111171 2.355564 4.136314 4.661207 21 C 5.959289 3.843806 6.111075 4.205490 1.342025 22 C 1.711993 6.008936 10.154286 5.140514 5.872920 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641537 11.141220 5.201007 6.618983 25 C 7.072817 5.396001 6.623947 4.017265 2.090255 26 C 4.702404 8.717182 12.437702 6.551365 7.703752 27 C 4.977177 8.087655 11.095669 4.948815 6.754270 28 C 6.077504 9.996681 13.545185 7.479544 8.732927 29 C 6.294681 9.450790 12.318392 6.117819 7.904385 30 C 6.767070 10.331939 13.496377 7.297626 8.827466 31 C 8.191640 11.723449 14.757404 8.524301 10.067741 32 H 2.767164 2.330548 6.076496 3.305045 4.107696 33 H 3.271011 3.895892 7.443248 2.596929 2.072904 34 H 3.416346 2.313919 6.347231 3.356059 2.059650 35 H 4.384970 4.944203 6.934374 2.537867 5.198579 36 H 4.784379 3.888635 5.443985 3.110517 5.176052 37 H 3.821397 4.585687 7.064965 3.851810 5.940625 38 H 5.208268 4.606875 6.390207 0.977354 2.436890 39 H 6.469727 4.494322 4.497744 2.325164 3.851444 40 H 6.938231 2.570356 2.609896 5.841447 5.229045 41 H 8.360965 5.195101 2.599138 4.755746 5.453894 42 H 5.866822 3.475229 6.139368 4.881655 2.131617 43 H 2.446111 6.819350 11.113540 6.186089 6.699467 44 H 8.005978 6.396876 7.120183 4.610760 3.131548 45 H 4.433126 8.677447 12.667099 7.032804 7.909985 46 H 4.909744 7.483939 10.182879 4.049887 6.147582 47 H 6.775523 10.845032 14.532572 8.508645 9.613484 48 H 7.118556 9.938765 12.446136 6.288744 8.243710 6 7 8 9 10 6 N 0.000000 7 N 5.089207 0.000000 8 N 6.961669 2.254286 0.000000 9 N 7.613554 10.717701 12.704414 0.000000 10 C 3.235816 2.974532 4.501510 10.399007 0.000000 11 C 2.497226 4.452111 5.944581 10.053883 1.562112 12 C 3.587994 2.428959 3.609080 10.453591 1.547259 13 C 4.676160 3.424826 4.416701 11.841515 1.535095 14 C 3.026063 5.383568 7.030000 10.099513 2.553918 15 C 1.299030 4.887174 6.495393 8.873538 2.558842 16 C 5.525225 4.317759 4.702994 12.939779 2.577683 17 C 5.504727 3.703608 4.731832 12.236988 2.548759 18 C 1.377612 5.989420 7.754252 6.865814 4.444627 19 C 6.855699 5.240295 5.255678 14.236497 3.867899 20 C 6.839808 4.733161 5.278852 13.590102 3.844845 21 C 6.058133 2.198942 1.324472 12.296441 3.606688 22 C 2.315172 6.471052 7.940656 7.774611 4.816450 23 C 7.399808 5.388300 5.502419 14.509299 4.332995 24 C 2.454826 6.710377 8.605235 5.395751 5.557493 25 C 6.398155 1.323693 1.353545 11.752654 4.127464 26 C 3.746104 7.844125 9.620904 4.833157 6.830054 27 C 2.830773 6.578227 8.656138 4.833733 5.641932 28 C 4.880663 8.714309 10.557623 3.511188 7.934393 29 C 4.216427 7.589411 9.682703 3.511438 6.933366 30 C 5.073956 8.604807 10.590738 2.591975 7.984576 31 C 6.468515 9.740745 11.731986 1.163403 9.303474 32 H 3.329301 4.966681 6.102428 10.940452 2.143384 33 H 2.968716 2.734496 4.159890 9.481081 2.160950 34 H 4.073022 3.303544 3.919835 11.137629 2.194401 35 H 2.799431 5.293301 7.178514 9.319625 2.833969 36 H 4.064475 5.510478 6.986910 11.066668 2.768335 37 H 3.257095 6.387253 7.988588 10.134679 3.502392 38 H 3.793035 1.917693 4.052203 9.744803 1.934180 39 H 5.279634 3.545861 4.959926 11.538297 2.710562 40 H 7.586496 6.078244 5.814405 15.074193 4.730544 41 H 7.581766 5.306429 5.862097 14.000433 4.714285 42 H 6.411687 3.228129 2.153186 12.902491 4.016873 43 H 3.359291 7.332835 8.684265 7.746477 5.836378 44 H 7.099459 2.103222 2.150451 11.912567 4.961053 45 H 4.111195 8.215029 9.827309 5.633538 7.107943 46 H 2.449447 5.890172 8.049961 5.652386 4.881725 47 H 5.847228 9.636972 11.397959 3.494361 8.904542 48 H 4.844670 7.767212 9.924152 3.495017 7.272310 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910763 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815234 4.491025 17 C 3.574689 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457003 5.914967 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834913 5.829556 20 C 4.749088 4.804725 2.442775 4.687735 6.175824 21 C 4.909983 2.534010 3.634319 6.129026 5.439158 22 C 3.914231 4.586000 6.197333 4.757832 2.438782 23 C 5.074091 5.089160 2.798008 5.178688 6.532380 24 C 4.942847 5.583386 7.054598 5.333740 3.585147 25 C 5.644441 3.478974 4.239384 6.575095 6.147342 26 C 6.174339 6.689005 8.337950 6.625998 4.732208 27 C 5.223897 5.877130 7.086919 5.359120 4.123813 28 C 7.366371 7.826524 9.445903 7.698086 5.979929 29 C 6.586786 7.142351 8.357122 6.633850 5.509510 30 C 7.548996 8.030316 9.460021 7.706654 6.310260 31 C 8.923409 9.354725 10.760547 9.011853 7.720640 32 H 1.094147 2.815007 2.634652 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150021 2.577798 34 H 2.768114 1.089819 2.828873 4.236818 3.133582 35 H 2.167495 4.190903 3.542930 1.090969 2.748221 36 H 2.172176 4.239832 2.696342 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751536 39 H 3.766805 3.870741 2.131098 3.653951 4.951717 40 H 5.147912 5.092850 3.427756 5.608229 6.468622 41 H 5.633715 5.711320 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943603 6.408221 5.626189 43 H 4.947976 5.465547 7.199428 5.796789 3.498554 44 H 6.490814 4.462021 5.036969 7.289507 6.982586 45 H 6.362579 6.835353 8.594941 6.947786 4.863973 46 H 4.570995 5.313805 6.256671 4.578325 3.716734 47 H 8.305867 8.711000 10.422564 8.681278 6.876334 48 H 7.049162 7.596657 8.616352 6.950478 6.139694 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647959 6.826229 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782012 4.309089 6.827785 4.543891 4.997730 22 C 6.662682 7.301190 1.373790 8.015557 8.567319 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925285 7.809830 1.470284 9.276084 9.178011 25 C 4.912314 4.342188 7.250765 5.585274 5.076640 26 C 9.127110 9.158266 2.511240 10.494067 10.524950 27 C 8.141633 7.607433 2.482774 9.440358 8.975632 28 C 10.326687 10.156572 3.780616 11.685561 11.535633 29 C 9.463111 8.776804 3.762801 10.745036 10.134827 30 C 10.483368 9.991455 4.273867 11.805602 11.364477 31 C 11.830060 11.210592 5.702420 13.137768 12.573767 32 H 2.737819 3.858820 4.307628 3.969750 4.826322 33 H 4.140020 4.492553 3.632051 5.471891 5.749144 34 H 2.893270 4.122076 4.798569 4.169403 5.116595 35 H 4.550989 3.846262 4.098337 5.569167 4.994363 36 H 3.348046 3.009737 5.347773 4.130045 3.849013 37 H 4.528149 4.636827 4.296968 5.490145 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657356 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715228 4.803176 7.102684 4.405640 5.371491 43 H 7.581468 8.341011 2.220580 8.923391 9.593667 44 H 5.798614 4.892382 7.953315 6.368242 5.533442 45 H 9.240213 9.540850 2.745886 10.611510 10.883353 46 H 7.392105 6.661538 2.670898 8.643561 8.015143 47 H 11.250890 11.180229 4.655769 12.619488 12.558930 48 H 9.811357 8.868636 4.630109 11.037397 10.191841 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078049 8.854812 0.000000 24 C 7.823601 2.538609 9.812084 0.000000 25 C 2.091004 7.662922 5.632886 7.947015 0.000000 26 C 8.830096 3.025598 11.106157 1.403782 9.024624 27 C 8.033489 3.778125 9.784099 1.403217 7.808500 28 C 9.876276 4.409582 12.213756 2.425957 9.857693 29 C 9.168095 4.960033 11.019546 2.426841 8.752702 30 C 10.034806 5.219181 12.180244 2.803776 9.738224 31 C 11.263715 6.624105 13.452001 4.232348 10.818099 32 H 4.950268 4.211275 4.844379 5.688427 6.038172 33 H 3.198200 3.824878 6.132032 4.663991 3.871290 34 H 2.646797 4.614961 5.108078 6.065489 4.137735 35 H 6.410641 4.871326 5.727631 4.901482 6.527760 36 H 6.153630 5.781520 4.316190 6.398555 6.582317 37 H 7.009716 4.634085 5.932933 5.355611 7.593207 38 H 3.677139 5.671158 5.124484 5.635208 3.138935 39 H 4.687772 7.285974 3.372922 7.434890 4.276765 40 H 5.058227 8.515224 2.162735 9.990019 6.336396 41 H 5.779355 9.439995 2.145526 9.850678 5.539503 42 H 1.081145 6.945170 5.175814 8.213234 3.150622 43 H 7.614991 1.080595 9.826207 2.948837 8.471466 44 H 3.136752 8.480572 6.223363 8.508568 1.081491 45 H 8.948344 2.727847 11.342785 2.165836 9.368910 46 H 7.467682 4.044523 8.888530 2.147345 7.142283 47 H 10.706151 5.068222 13.198772 3.408811 10.746344 48 H 9.523019 5.902197 11.179689 3.409988 8.887880 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708912 5.020526 6.821944 6.255176 7.063135 34 H 7.066281 6.558224 8.293718 7.864072 8.652167 35 H 6.255140 4.669655 7.192828 5.859487 7.028260 36 H 7.706665 6.350841 8.763920 7.593314 8.719453 37 H 6.541362 5.516169 7.632989 6.771042 7.737964 38 H 6.935052 5.329253 7.797765 6.404564 7.571060 39 H 8.812812 7.054071 9.703381 8.131111 9.404817 40 H 11.149472 10.261988 12.389700 11.594112 12.599181 41 H 11.223886 9.516787 12.161600 10.598420 11.881924 42 H 9.152452 8.580788 10.278421 9.771102 10.565811 43 H 2.917170 4.325205 4.254205 5.325419 5.300666 44 H 9.583600 8.222288 10.304551 9.046019 10.061632 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382934 3.251869 0.000000 34 H 10.015356 2.606355 1.778875 0.000000 35 H 8.269202 3.059450 4.266352 4.749415 0.000000 36 H 9.998163 2.496823 4.716713 4.527016 1.776029 37 H 9.045592 2.473855 4.854830 4.877628 1.774130 38 H 8.740949 4.034335 2.601023 3.460933 3.492712 39 H 10.555311 4.319341 4.530199 4.581151 3.546235 40 H 13.958028 4.494154 6.149627 4.650794 6.438183 41 H 13.028368 5.806301 6.602089 6.116053 5.556437 42 H 11.840540 4.914943 3.580305 2.546706 6.846374 43 H 6.634978 5.143112 4.667228 5.397811 5.926894 44 H 11.044961 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844873 5.867886 7.052051 6.736299 46 H 4.596554 5.573834 4.583333 6.086131 3.783314 47 H 2.676188 8.956405 7.685655 9.113519 8.221641 48 H 2.676179 8.048938 6.776183 8.410497 6.060109 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990215 4.822129 0.000000 39 H 3.171457 4.712191 2.412101 0.000000 40 H 4.931227 6.132758 6.056463 4.951067 0.000000 41 H 4.521624 6.288712 4.768498 2.498557 4.300578 42 H 6.420184 7.187042 4.508446 5.357782 4.701723 43 H 6.815412 5.592389 6.667618 8.347279 9.354869 44 H 7.266353 8.338938 3.662965 4.661078 7.154616 45 H 8.031768 6.782144 7.433372 9.307418 11.178191 46 H 5.501060 4.869637 4.466150 6.052915 9.516939 47 H 9.758053 8.562459 8.810669 10.753772 13.285689 48 H 7.826497 7.162028 6.520979 8.117782 11.943912 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485521 7.610396 0.000000 44 H 5.807103 4.167826 9.291386 0.000000 45 H 11.654826 9.148544 2.249666 10.009619 0.000000 46 H 8.508364 8.075489 4.798839 7.532862 4.298456 47 H 13.207284 11.061236 4.700577 11.198744 2.451503 48 H 10.550637 10.212656 6.348172 9.066424 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741271 0.0622987 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3017507445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000406 -0.000003114 -0.000002124 2 9 0.000000293 -0.000002326 -0.000000804 3 9 -0.000000181 0.000001409 -0.000000227 4 8 -0.000000188 0.000001466 0.000000627 5 7 -0.000000024 -0.000001131 0.000003090 6 7 -0.000000074 -0.000000273 -0.000001326 7 7 -0.000000099 0.000000457 0.000003602 8 7 0.000000049 -0.000001260 0.000005181 9 7 -0.000000236 0.000002440 -0.000000053 10 6 -0.000000014 0.000000057 0.000000033 11 6 0.000000190 -0.000000412 -0.000001598 12 6 0.000000176 -0.000001438 0.000001288 13 6 -0.000000065 0.000000432 0.000000038 14 6 -0.000000022 0.000001122 -0.000002842 15 6 0.000000217 -0.000001059 -0.000001728 16 6 0.000000153 -0.000000765 -0.000000379 17 6 -0.000000254 0.000001994 0.000000333 18 6 0.000000247 -0.000001174 -0.000001555 19 6 0.000000086 -0.000000496 -0.000000473 20 6 -0.000000267 0.000002364 0.000000251 21 6 -0.000000057 -0.000001711 0.000003836 22 6 0.000000396 -0.000002832 -0.000001795 23 6 -0.000000143 0.000001093 -0.000000151 24 6 0.000000062 -0.000000430 -0.000001218 25 6 -0.000000356 0.000000372 0.000005246 26 6 0.000000269 -0.000001347 -0.000001224 27 6 -0.000000068 0.000001247 -0.000000794 28 6 0.000000173 -0.000000556 -0.000001189 29 6 -0.000000073 0.000001970 -0.000000339 30 6 -0.000000034 0.000001078 -0.000000650 31 6 -0.000000498 0.000001725 -0.000000123 32 1 0.000000244 -0.000001341 -0.000002151 33 1 0.000000134 -0.000001480 0.000001438 34 1 0.000000256 -0.000002502 0.000000889 35 1 -0.000000164 0.000002062 -0.000002447 36 1 -0.000000077 0.000001574 -0.000002914 37 1 0.000000066 0.000000728 -0.000004108 38 1 -0.000000271 0.000001542 0.000001826 39 1 -0.000000381 0.000002956 0.000000653 40 1 0.000000201 -0.000001461 -0.000000821 41 1 -0.000000452 0.000003572 0.000000539 42 1 0.000000258 -0.000003058 0.000003415 43 1 0.000000571 -0.000003813 -0.000001973 44 1 -0.000000348 0.000001153 0.000006099 45 1 0.000000363 -0.000002649 -0.000001586 46 1 -0.000000223 0.000001920 -0.000000641 47 1 0.000000174 -0.000001343 -0.000001071 48 1 -0.000000415 0.000003240 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000040 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 Trust test= 0.00D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.98873586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930358D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008983 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 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10531 A59 2.25474 0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 0.00000 0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 -0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 0.00000 0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 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-3.14139 D119 3.14092 -0.00000 0.00000 0.00001 0.00001 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000602 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.605534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714501 2.562693 2 9 0 -3.569191 -1.142786 1.731895 3 9 0 -7.010337 -1.112179 -1.438227 4 8 0 -0.873558 0.290295 -1.258468 5 7 0 -2.130729 2.040707 0.730777 6 7 0 1.550279 -1.017718 0.229852 7 7 0 -1.823386 2.743154 -0.382103 8 7 0 -3.484811 3.761543 0.751194 9 7 0 8.660978 0.929617 -1.670694 10 6 0 -1.561304 -0.209806 -0.138796 11 6 0 -0.886711 -1.562257 0.256166 12 6 0 -1.438155 0.801588 1.025647 13 6 0 -3.038210 -0.457597 -0.476239 14 6 0 -0.805305 -2.513679 -0.940751 15 6 0 0.478426 -1.383329 0.866200 16 6 0 -3.968981 -0.907500 0.461844 17 6 0 -3.519359 -0.242461 -1.770091 18 6 0 2.652171 -0.968549 1.055220 19 6 0 -5.304169 -1.134894 0.170756 20 6 0 -4.850996 -0.456587 -2.113601 21 6 0 -3.122171 2.659625 1.390332 22 6 0 2.404218 -1.316026 2.361007 23 6 0 -5.722412 -0.899780 -1.130746 24 6 0 3.948881 -0.565541 0.491429 25 6 0 -2.665718 3.762731 -0.326382 26 6 0 5.113796 -0.522392 1.273550 27 6 0 4.033889 -0.212399 -0.863962 28 6 0 6.325753 -0.139140 0.723659 29 6 0 5.240899 0.172482 -1.425749 30 6 0 6.396829 0.211551 -0.633224 31 6 0 7.644705 0.607302 -1.205065 32 1 0 -1.527026 -2.012006 1.020942 33 1 0 -0.380165 1.026614 1.182523 34 1 0 -1.859336 0.401263 1.947630 35 1 0 -0.152183 -2.100488 -1.710763 36 1 0 -1.796835 -2.677944 -1.370261 37 1 0 -0.403910 -3.479694 -0.623584 38 1 0 -1.072265 1.245556 -1.315151 39 1 0 -2.815618 0.095755 -2.522171 40 1 0 -5.989074 -1.482711 0.934806 41 1 0 -5.210868 -0.286086 -3.121973 42 1 0 -3.535567 2.282904 2.315567 43 1 0 3.087329 -1.361041 3.197080 44 1 0 -2.680022 4.529071 -1.089364 45 1 0 5.080869 -0.791325 2.324042 46 1 0 3.135463 -0.244157 -1.469733 47 1 0 7.219353 -0.109984 1.337877 48 1 0 5.294624 0.443615 -2.474814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.610999 4.273456 6.297563 0.000000 5 N 5.075901 3.634011 6.201278 2.932834 0.000000 6 N 2.562361 5.336736 8.722130 3.130652 4.811934 7 N 5.930648 4.755771 6.548546 2.772491 1.351442 8 N 7.156462 5.002133 6.401255 4.786120 2.189802 9 N 9.352683 12.862718 15.805476 9.564834 11.111369 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672577 2.969965 6.386109 2.407773 1.449835 13 C 5.017655 2.372189 4.139045 2.420111 2.919234 14 C 3.916180 4.081844 6.380760 2.822742 5.029233 15 C 1.749954 4.146142 7.839992 3.023754 4.306976 16 C 5.229513 1.352117 3.591937 3.738425 3.484740 17 C 6.259409 3.616210 3.612959 2.746971 3.659985 18 C 2.538000 6.260479 9.980078 4.400978 5.660125 19 C 6.536704 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661203 21 C 5.959260 3.843803 6.111063 4.205487 1.342025 22 C 1.711993 6.008945 10.154289 5.140495 5.872908 23 C 7.497791 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641556 11.141222 5.201011 6.619023 25 C 7.072781 5.396005 6.623946 4.017267 2.090255 26 C 4.702403 8.717181 12.437692 6.551335 7.703715 27 C 4.977179 8.087702 11.095688 4.948876 6.754420 28 C 6.077503 9.996688 13.545178 7.479527 8.732919 29 C 6.294683 9.450838 12.318413 6.117880 7.904541 30 C 6.767070 10.331969 13.496384 7.297648 8.827545 31 C 8.191640 11.723482 14.757413 8.524328 10.067832 32 H 2.767166 2.330545 6.076504 3.305045 4.107692 33 H 3.270972 3.895895 7.443248 2.596929 2.072904 34 H 3.416321 2.313922 6.347231 3.356059 2.059650 35 H 4.384982 4.944192 6.934357 2.537872 5.198582 36 H 4.784390 3.888615 5.443973 3.110528 5.176052 37 H 3.821421 4.585676 7.064958 3.851813 5.940625 38 H 5.208239 4.606877 6.390208 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325164 3.851439 40 H 6.938238 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195100 2.599138 4.755746 5.453889 42 H 5.866797 3.475221 6.139347 4.881650 2.131616 43 H 2.446110 6.819360 11.113544 6.186069 6.699452 44 H 8.005941 6.396881 7.120186 4.610763 3.131548 45 H 4.433124 8.677425 12.667078 7.032744 7.909869 46 H 4.909747 7.484005 10.182912 4.050003 6.147814 47 H 6.775522 10.845027 14.532557 8.508610 9.613432 48 H 7.118558 9.938828 12.446167 6.288838 8.243930 6 7 8 9 10 6 N 0.000000 7 N 5.089231 0.000000 8 N 6.961700 2.254286 0.000000 9 N 7.613556 10.717802 12.704547 0.000000 10 C 3.235827 2.974535 4.501507 10.399041 0.000000 11 C 2.497226 4.452114 5.944579 10.053885 1.562112 12 C 3.588022 2.428960 3.609080 10.453666 1.547259 13 C 4.676166 3.424831 4.416694 11.841540 1.535095 14 C 3.026052 5.383575 7.029996 10.099486 2.553919 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525233 4.317765 4.702989 12.939806 2.577683 17 C 5.504728 3.703611 4.731820 12.237003 2.548758 18 C 1.377612 5.989428 7.754272 6.865815 4.444630 19 C 6.855704 5.240302 5.255670 14.236519 3.867899 20 C 6.839807 4.733165 5.278838 13.590113 3.844844 21 C 6.058164 2.198942 1.324472 12.296561 3.606684 22 C 2.315172 6.471031 7.940646 7.774611 4.816441 23 C 7.399809 5.388306 5.502407 14.509313 4.332995 24 C 2.454827 6.710409 8.605283 5.395751 5.557506 25 C 6.398181 1.323693 1.353545 11.752776 4.127465 26 C 3.746106 7.844073 9.620863 4.833157 6.830037 27 C 2.830775 6.578385 8.656314 4.833733 5.641991 28 C 4.880666 8.714288 10.557616 3.511188 7.934387 29 C 4.216428 7.589577 9.682894 3.511437 6.933424 30 C 5.073958 8.604883 10.590838 2.591975 7.984603 31 C 6.468517 9.740836 11.732106 1.163404 9.303505 32 H 3.329300 4.966681 6.102422 10.940451 2.143383 33 H 2.968753 2.734493 4.159892 9.481167 2.160951 34 H 4.073051 3.303544 3.919835 11.137703 2.194402 35 H 2.799420 5.293310 7.178513 9.319600 2.833970 36 H 4.064466 5.510488 6.986904 11.066644 2.768337 37 H 3.257075 6.387259 7.988584 10.134627 3.502392 38 H 3.793044 1.917697 4.052203 9.744857 1.934180 39 H 5.279632 3.545862 4.959913 11.538310 2.710563 40 H 7.586503 6.078251 5.814400 15.074216 4.730544 41 H 7.581763 5.306432 5.862081 14.000438 4.714285 42 H 6.411719 3.228129 2.153186 12.902611 4.016866 43 H 3.359291 7.332810 8.684253 7.746477 5.836369 44 H 7.099482 2.103222 2.150451 11.912694 4.961055 45 H 4.111198 8.214895 9.827173 5.633537 7.107897 46 H 2.449447 5.890429 8.050228 5.652385 4.881823 47 H 5.847230 9.636901 11.397896 3.494361 8.904520 48 H 4.844671 7.767458 9.924427 3.495017 7.272393 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815224 4.491029 17 C 3.574691 3.638351 1.397083 3.634876 4.922793 18 C 3.676229 4.457020 5.914970 4.280825 2.221022 19 C 4.438903 4.407592 2.451919 4.834901 5.829559 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909979 2.534010 3.634310 6.129021 5.439162 22 C 3.914231 4.585990 6.197329 4.757838 2.438782 23 C 5.074092 5.089159 2.798008 5.178679 6.532381 24 C 4.942848 5.583421 7.054606 5.333729 3.585148 25 C 5.644442 3.478974 4.239384 6.575098 6.147343 26 C 6.174341 6.688979 8.337935 6.626018 4.732209 27 C 5.223898 5.877249 7.086962 5.359066 4.123815 28 C 7.366373 7.826521 9.445897 7.698096 5.979930 29 C 6.586787 7.142470 8.357165 6.633797 5.509512 30 C 7.548998 8.030378 9.460040 7.706632 6.310262 31 C 8.923410 9.354794 10.760570 9.011829 7.720642 32 H 1.094147 2.815001 2.634657 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150026 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133590 35 H 2.167496 4.190908 3.542921 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703084 4.011772 1.093114 2.718956 38 H 3.222931 2.410460 2.733028 3.787254 3.751529 39 H 3.766808 3.870739 2.131099 3.653956 4.951714 40 H 5.147911 5.092851 3.427756 5.608215 6.468627 41 H 5.633717 5.711318 3.427793 5.397118 7.034026 42 H 5.103218 2.873557 3.943588 6.408210 5.626195 43 H 4.947976 5.465537 7.199424 5.796795 3.498554 44 H 6.490816 4.462022 5.036971 7.289512 6.982585 45 H 6.362583 6.835267 8.594904 6.947836 4.863975 46 H 4.570995 5.313989 6.256741 4.578231 3.716737 47 H 8.305870 8.710964 10.422545 8.681303 6.876335 48 H 7.049162 7.596821 8.616415 6.950401 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826226 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782004 4.309076 6.827808 4.543881 4.997715 22 C 6.662685 7.301184 1.373790 8.015562 8.567315 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925298 7.809831 1.470284 9.276094 9.178011 25 C 4.912316 4.342184 7.250778 5.585276 5.076637 26 C 9.127103 9.158247 2.511240 10.494061 10.524933 27 C 8.141673 7.607465 2.482774 9.440389 8.975656 28 C 10.326687 10.156559 3.780617 11.685560 11.535621 29 C 9.463152 8.776837 3.762802 10.745069 10.134852 30 C 10.483390 9.991465 4.273868 11.805619 11.364484 31 C 11.830085 11.210606 5.702420 13.137788 12.573776 32 H 2.737822 3.858827 4.307628 3.969754 4.826331 33 H 4.140020 4.492552 3.632072 5.471892 5.749143 34 H 2.893271 4.122075 4.798591 4.169404 5.116594 35 H 4.550977 3.846253 4.098335 5.569151 4.994350 36 H 3.348029 3.009740 5.347770 4.130027 3.849011 37 H 4.528141 4.636828 4.296960 5.490136 5.579955 38 H 4.022975 2.899903 4.938861 5.077743 4.220619 39 H 3.352777 1.084096 6.620210 3.867717 2.148203 40 H 2.152984 3.867064 8.657365 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715213 4.803158 7.102712 4.405623 5.371470 43 H 7.581472 8.341004 2.220580 8.923397 9.593664 44 H 5.798618 4.892382 7.953323 6.368246 5.533442 45 H 9.240187 9.540812 2.745886 10.611488 10.883320 46 H 7.392166 6.661596 2.670899 8.643610 8.015187 47 H 11.250879 11.180204 4.655769 12.619477 12.558908 48 H 9.811414 8.868689 4.630109 11.037443 10.191882 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078036 8.854814 0.000000 24 C 7.823650 2.538609 9.812088 0.000000 25 C 2.091004 7.662903 5.632885 7.947054 0.000000 26 C 8.830064 3.025596 11.106146 1.403782 9.024572 27 C 8.033651 3.778127 9.784124 1.403217 7.808673 28 C 9.876275 4.409581 12.213750 2.425958 9.857674 29 C 9.168267 4.960034 11.019572 2.426841 8.752890 30 C 10.034899 5.219181 12.180254 2.803777 9.738315 31 C 11.263824 6.624105 13.452013 4.232348 10.818209 32 H 4.950260 4.211276 4.844386 5.688427 6.038170 33 H 3.198203 3.824863 6.132031 4.664034 3.871289 34 H 2.646796 4.614960 5.108079 6.065527 4.137735 35 H 6.410639 4.871333 5.727615 4.901473 6.527764 36 H 6.153620 5.781525 4.316178 6.398546 6.582320 37 H 7.009710 4.634095 5.932928 5.355589 7.593209 38 H 3.677138 5.671135 5.124485 5.635220 3.138937 39 H 4.687759 7.285962 3.372922 7.434887 4.276760 40 H 5.058219 8.515233 2.162735 9.990032 6.336399 41 H 5.779339 9.439989 2.145526 9.850673 5.539498 42 H 1.081145 6.945172 5.175793 8.213287 3.150622 43 H 7.614984 1.080595 9.826209 2.948837 8.471445 44 H 3.136752 8.480549 6.223366 8.508603 1.081491 45 H 8.948225 2.727844 11.342760 2.165836 9.368766 46 H 7.467925 4.044526 8.888571 2.147345 7.142556 47 H 10.706101 5.068220 13.198756 3.408811 10.746269 48 H 9.523261 5.902199 11.179728 3.409988 8.888157 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718367 2.452914 2.452764 1.428571 32 H 6.810527 6.141272 8.078499 7.520844 8.394519 33 H 5.708881 5.020670 6.821942 6.255317 7.063209 34 H 7.066265 6.558332 8.293722 7.864182 8.652228 35 H 6.255162 4.669598 7.192840 5.859433 7.028241 36 H 7.706683 6.350795 8.763930 7.593267 8.719434 37 H 6.541394 5.516073 7.633003 6.770948 7.737922 38 H 6.935010 5.329354 7.797743 6.404667 7.571100 39 H 8.812787 7.054103 9.703363 8.131144 9.404824 40 H 11.149470 10.262019 12.389703 11.594144 12.599200 41 H 11.223866 9.516805 12.161583 10.598438 11.881925 42 H 9.152430 8.580944 10.278429 9.771268 10.565906 43 H 2.917168 4.325207 4.254203 5.325421 5.300666 44 H 9.583540 8.222466 10.304525 9.046215 10.061723 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873727 1.084728 3.410527 2.159901 48 H 3.875061 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383016 3.251863 0.000000 34 H 10.015425 2.606348 1.778875 0.000000 35 H 8.269179 3.059450 4.266363 4.749418 0.000000 36 H 9.998140 2.496822 4.716716 4.527010 1.776029 37 H 9.045544 2.473856 4.854833 4.877626 1.774130 38 H 8.740998 4.034334 2.601022 3.460932 3.492717 39 H 10.555322 4.319349 4.530197 4.581149 3.546231 40 H 13.958049 4.494157 6.149629 4.650796 6.438166 41 H 13.028371 5.806310 6.602087 6.116052 5.556425 42 H 11.840650 4.914931 3.580309 2.546704 6.846367 43 H 6.634978 5.143112 4.667211 5.397809 5.926900 44 H 11.045074 6.969109 4.766342 5.189957 7.122300 45 H 4.580831 6.844881 5.867782 7.051978 6.736348 46 H 4.596553 5.573827 4.583553 6.086292 3.783209 47 H 2.676188 8.956410 7.685614 9.113493 8.221669 48 H 2.676179 8.048931 6.776374 8.410645 6.060028 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990225 4.822132 0.000000 39 H 3.171470 4.712197 2.412099 0.000000 40 H 4.931205 6.132746 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420166 7.187031 4.508443 5.357766 4.701707 43 H 6.815416 5.592399 6.667594 8.347268 9.354880 44 H 7.266361 8.338942 3.662968 4.661075 7.154622 45 H 8.031813 6.782229 7.433281 9.307373 11.178176 46 H 5.500979 4.869479 4.466331 6.052977 9.516984 47 H 9.758077 8.562501 8.810617 10.753741 13.285683 48 H 7.826427 7.161893 6.521135 8.117838 11.943956 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.485516 7.610398 0.000000 44 H 5.807101 4.167826 9.291359 0.000000 45 H 11.654793 9.148438 2.249660 10.009465 0.000000 46 H 8.508401 8.075715 4.798843 7.533144 4.298456 47 H 13.207258 11.061198 4.700574 11.198659 2.451502 48 H 10.550671 10.212885 6.348174 9.066720 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005374213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3349 1593. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000003007 -0.000002181 2 9 0.000000327 -0.000002312 -0.000000704 3 9 -0.000000168 0.000001418 -0.000000210 4 8 -0.000000211 0.000001550 0.000000576 5 7 0.000000017 -0.000000836 0.000002916 6 7 0.000000178 -0.000000251 -0.000001314 7 7 -0.000000185 0.000000173 0.000003648 8 7 -0.000000028 -0.000001131 0.000005265 9 7 -0.000000481 0.000002383 0.000000065 10 6 0.000000029 0.000000008 0.000000211 11 6 0.000000055 -0.000000347 -0.000001766 12 6 0.000000088 -0.000001244 0.000001250 13 6 -0.000000092 0.000000443 -0.000000152 14 6 -0.000000063 0.000001025 -0.000002905 15 6 0.000000252 -0.000001139 -0.000001542 16 6 0.000000064 -0.000000827 -0.000000361 17 6 -0.000000241 0.000002001 0.000000347 18 6 0.000000036 -0.000001096 -0.000001385 19 6 0.000000025 -0.000000455 -0.000000580 20 6 -0.000000391 0.000002299 0.000000322 21 6 0.000000088 -0.000001977 0.000003843 22 6 0.000000578 -0.000002927 -0.000001878 23 6 -0.000000012 0.000001133 -0.000000149 24 6 0.000000196 -0.000000466 -0.000001063 25 6 -0.000000168 0.000000185 0.000005251 26 6 0.000000231 -0.000001338 -0.000001347 27 6 -0.000000217 0.000001209 -0.000000776 28 6 -0.000000085 -0.000000721 -0.000000761 29 6 -0.000000397 0.000001948 -0.000000476 30 6 -0.000000177 0.000001026 -0.000000516 31 6 0.000000315 0.000001972 -0.000000517 32 1 0.000000268 -0.000001404 -0.000002094 33 1 0.000000104 -0.000001479 0.000001423 34 1 0.000000240 -0.000002517 0.000000900 35 1 -0.000000156 0.000002094 -0.000002420 36 1 -0.000000087 0.000001573 -0.000002917 37 1 0.000000068 0.000000724 -0.000004114 38 1 -0.000000207 0.000001602 0.000001767 39 1 -0.000000360 0.000002930 0.000000664 40 1 0.000000232 -0.000001452 -0.000000807 41 1 -0.000000448 0.000003574 0.000000530 42 1 0.000000181 -0.000003000 0.000003499 43 1 0.000000605 -0.000003788 -0.000002058 44 1 -0.000000389 0.000001209 0.000006055 45 1 0.000000301 -0.000002701 -0.000001601 46 1 -0.000000165 0.000001960 -0.000000650 47 1 0.000000255 -0.000001321 -0.000001078 48 1 -0.000000369 0.000003299 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000062 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -3.05D-11 DEPred=-1.61D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 2.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.81145863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32437 0.67563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -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 0.000365 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.546684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714502 2.562704 2 9 0 -3.569191 -1.142766 1.731906 3 9 0 -7.010339 -1.112184 -1.438213 4 8 0 -0.873556 0.290274 -1.258476 5 7 0 -2.130718 2.040711 0.730751 6 7 0 1.550277 -1.017722 0.229862 7 7 0 -1.823377 2.743143 -0.382139 8 7 0 -3.484792 3.761554 0.751151 9 7 0 8.660961 0.929661 -1.670686 10 6 0 -1.561303 -0.209813 -0.138798 11 6 0 -0.886713 -1.562262 0.256178 12 6 0 -1.438149 0.801593 1.025634 13 6 0 -3.038209 -0.457603 -0.476237 14 6 0 -0.805309 -2.513696 -0.940731 15 6 0 0.478424 -1.383332 0.866210 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519359 -0.242480 -1.770091 18 6 0 2.652169 -0.968555 1.055228 19 6 0 -5.304169 -1.134886 0.170769 20 6 0 -4.850997 -0.456606 -2.113596 21 6 0 -3.122155 2.659642 1.390301 22 6 0 2.404219 -1.316031 2.361015 23 6 0 -5.722414 -0.899785 -1.130735 24 6 0 3.948878 -0.565542 0.491435 25 6 0 -2.665703 3.762725 -0.326427 26 6 0 5.113814 -0.522488 1.273531 27 6 0 4.033862 -0.212299 -0.863930 28 6 0 6.325767 -0.139224 0.723640 29 6 0 5.240869 0.172594 -1.425717 30 6 0 6.396819 0.211572 -0.633217 31 6 0 7.644691 0.607335 -1.205058 32 1 0 -1.527029 -2.012003 1.020958 33 1 0 -0.380158 1.026617 1.182507 34 1 0 -1.859330 0.401280 1.947621 35 1 0 -0.152185 -2.100513 -1.710746 36 1 0 -1.796839 -2.677962 -1.370240 37 1 0 -0.403918 -3.479709 -0.623555 38 1 0 -1.072259 1.245535 -1.315169 39 1 0 -2.815618 0.095725 -2.522175 40 1 0 -5.989075 -1.482692 0.934824 41 1 0 -5.210870 -0.286116 -3.121970 42 1 0 -3.535550 2.282935 2.315542 43 1 0 3.087330 -1.361039 3.197088 44 1 0 -2.680006 4.529056 -1.089419 45 1 0 5.080905 -0.791511 2.324001 46 1 0 3.135420 -0.243987 -1.469682 47 1 0 7.219383 -0.110143 1.337838 48 1 0 5.294576 0.443808 -2.474762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753077 4.678898 0.000000 4 O 4.611005 4.273457 6.297563 0.000000 5 N 5.075913 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336733 8.722129 3.130650 4.811925 7 N 5.930659 4.755769 6.548543 2.772489 1.351442 8 N 7.156474 5.002135 6.401259 4.786119 2.189802 9 N 9.352683 12.862705 15.805468 9.564819 11.111331 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672588 2.969965 6.386109 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420111 2.919235 14 C 3.916176 4.081847 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229515 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659985 18 C 2.538000 6.260476 9.980077 4.400979 5.660122 19 C 6.536705 2.333959 2.345283 4.868691 4.524244 20 C 7.405277 4.111171 2.355564 4.136314 4.661204 21 C 5.959271 3.843806 6.111067 4.205488 1.342025 22 C 1.711993 6.008945 10.154289 5.140501 5.872915 23 C 7.497792 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641551 11.141220 5.201008 6.619012 25 C 7.072793 5.396005 6.623947 4.017265 2.090255 26 C 4.702403 8.717191 12.437700 6.551354 7.703755 27 C 4.977178 8.087678 11.095674 4.948838 6.754340 28 C 6.077504 9.996693 13.545183 7.479540 8.732944 29 C 6.294682 9.450815 12.318397 6.117844 7.904461 30 C 6.767070 10.331959 13.496378 7.297636 8.827516 31 C 8.191640 11.723470 14.757406 8.524314 10.067798 32 H 2.767166 2.330546 6.076503 3.305045 4.107694 33 H 3.270985 3.895894 7.443248 2.596929 2.072904 34 H 3.416332 2.313921 6.347231 3.356059 2.059650 35 H 4.384978 4.944194 6.934360 2.537871 5.198580 36 H 4.784387 3.888619 5.443975 3.110525 5.176051 37 H 3.821413 4.585679 7.064959 3.851812 5.940625 38 H 5.208247 4.606877 6.390209 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851439 40 H 6.938238 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453890 42 H 5.866808 3.475225 6.139354 4.881651 2.131617 43 H 2.446111 6.819360 11.113545 6.186074 6.699459 44 H 8.005953 6.396881 7.120185 4.610761 3.131548 45 H 4.433125 8.677448 12.667094 7.032781 7.909958 46 H 4.909745 7.483967 10.182887 4.049930 6.147679 47 H 6.775523 10.845041 14.532568 8.508634 9.613486 48 H 7.118557 9.938794 12.446143 6.288782 8.243810 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613555 10.717761 12.704496 0.000000 10 C 3.235823 2.974534 4.501508 10.399027 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588014 2.428959 3.609080 10.453638 1.547259 13 C 4.676164 3.424828 4.416696 11.841528 1.535095 14 C 3.026055 5.383572 7.029997 10.099496 2.553918 15 C 1.299030 4.887173 6.495396 8.873539 2.558842 16 C 5.525230 4.317763 4.702991 12.939794 2.577683 17 C 5.504727 3.703608 4.731823 12.236993 2.548759 18 C 1.377612 5.989427 7.754268 6.865814 4.444629 19 C 6.855702 5.240299 5.255673 14.236509 3.867899 20 C 6.839807 4.733163 5.278842 13.590104 3.844845 21 C 6.058155 2.198942 1.324472 12.296516 3.606685 22 C 2.315172 6.471040 7.940653 7.774611 4.816445 23 C 7.399808 5.388303 5.502411 14.509304 4.332995 24 C 2.454827 6.710399 8.605269 5.395751 5.557501 25 C 6.398172 1.323693 1.353545 11.752727 4.127465 26 C 3.746104 7.844119 9.620910 4.833157 6.830052 27 C 2.830774 6.578298 8.656220 4.833733 5.641958 28 C 4.880664 8.714318 10.557646 3.511188 7.934397 29 C 4.216428 7.589489 9.682796 3.511437 6.933392 30 C 5.073957 8.604854 10.590801 2.591975 7.984592 31 C 6.468516 9.740800 11.732060 1.163403 9.303492 32 H 3.329300 4.966681 6.102424 10.940451 2.143384 33 H 2.968743 2.734494 4.159891 9.481136 2.160951 34 H 4.073043 3.303544 3.919835 11.137677 2.194402 35 H 2.799423 5.293306 7.178512 9.319609 2.833969 36 H 4.064469 5.510483 6.986905 11.066653 2.768336 37 H 3.257081 6.387256 7.988585 10.134646 3.502392 38 H 3.793039 1.917694 4.052202 9.744832 1.934180 39 H 5.279631 3.545860 4.959916 11.538299 2.710562 40 H 7.586501 6.078249 5.814403 15.074206 4.730544 41 H 7.581763 5.306429 5.862085 14.000430 4.714285 42 H 6.411711 3.228129 2.153186 12.902568 4.016868 43 H 3.359291 7.332818 8.684259 7.746476 5.836373 44 H 7.099474 2.103222 2.150451 11.912642 4.961054 45 H 4.111195 8.214991 9.827279 5.633538 7.107930 46 H 2.449448 5.890277 8.050072 5.652385 4.881764 47 H 5.847228 9.636963 11.397964 3.494361 8.904540 48 H 4.844671 7.767320 9.924276 3.495017 7.272346 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638351 1.397083 3.634876 4.922793 18 C 3.676229 4.457017 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634313 6.129022 5.439162 22 C 3.914231 4.585997 6.197332 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942847 5.583411 7.054603 5.333732 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689010 8.337948 6.626000 4.732209 27 C 5.223898 5.877187 7.086936 5.359095 4.123814 28 C 7.366372 7.826540 9.445905 7.698084 5.979929 29 C 6.586787 7.142411 8.357140 6.633825 5.509511 30 C 7.548997 8.030356 9.460031 7.706640 6.310261 31 C 8.923409 9.354769 10.760559 9.011837 7.720641 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748221 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718956 38 H 3.222931 2.410460 2.733029 3.787253 3.751530 39 H 3.766807 3.870739 2.131099 3.653954 4.951714 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633717 5.711318 3.427793 5.397118 7.034027 42 H 5.103221 2.873558 3.943593 6.408214 5.626195 43 H 4.947976 5.465542 7.199427 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289510 6.982585 45 H 6.362580 6.835335 8.594931 6.947799 4.863973 46 H 4.570995 5.313884 6.256697 4.578287 3.716736 47 H 8.305868 8.711004 10.422562 8.681280 6.876334 48 H 7.049162 7.596734 8.616377 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826227 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160946 2.425645 0.000000 21 C 3.782007 4.309079 6.827804 4.543885 4.997719 22 C 6.662686 7.301187 1.373790 8.015563 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925294 7.809829 1.470284 9.276091 9.178009 25 C 4.912316 4.342184 7.250775 5.585276 5.076637 26 C 9.127113 9.158259 2.511240 10.494069 10.524943 27 C 8.141651 7.607443 2.482774 9.440371 8.975638 28 C 10.326693 10.156568 3.780616 11.685565 11.535628 29 C 9.463130 8.776814 3.762801 10.745050 10.134833 30 C 10.483381 9.991458 4.273868 11.805612 11.364478 31 C 11.830075 11.210596 5.702420 13.137779 12.573768 32 H 2.737822 3.858826 4.307628 3.969754 4.826329 33 H 4.140020 4.492552 3.632069 5.471892 5.749143 34 H 2.893271 4.122075 4.798587 4.169404 5.116593 35 H 4.550979 3.846254 4.098334 5.569154 4.994352 36 H 3.348032 3.009738 5.347770 4.130031 3.849011 37 H 4.528143 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899904 4.938861 5.077744 4.220620 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715219 4.803164 7.102707 4.405629 5.371476 43 H 7.581473 8.341006 2.220580 8.923398 9.593666 44 H 5.798617 4.892381 7.953321 6.368245 5.533441 45 H 9.240210 9.540837 2.745885 10.611507 10.883341 46 H 7.392129 6.661556 2.670899 8.643578 8.015154 47 H 11.250893 11.180220 4.655769 12.619490 12.558922 48 H 9.811381 8.868653 4.630109 11.037414 10.191852 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078040 8.854815 0.000000 24 C 7.823636 2.538609 9.812086 0.000000 25 C 2.091004 7.662912 5.632885 7.947041 0.000000 26 C 8.830106 3.025597 11.106155 1.403782 9.024621 27 C 8.033566 3.778126 9.784106 1.403217 7.808578 28 C 9.876301 4.409582 12.213755 2.425957 9.857706 29 C 9.168181 4.960033 11.019554 2.426841 8.752791 30 C 10.034866 5.219181 12.180248 2.803777 9.738280 31 C 11.263784 6.624105 13.452005 4.232348 10.818165 32 H 4.950263 4.211276 4.844385 5.688427 6.038171 33 H 3.198202 3.824871 6.132031 4.664022 3.871289 34 H 2.646797 4.614965 5.108078 6.065517 4.137735 35 H 6.410639 4.871330 5.727618 4.901474 6.527762 36 H 6.153622 5.781523 4.316180 6.398548 6.582318 37 H 7.009712 4.634090 5.932929 5.355595 7.593208 38 H 3.677138 5.671142 5.124485 5.635214 3.138935 39 H 4.687762 7.285966 3.372922 7.434885 4.276760 40 H 5.058223 8.515232 2.162735 9.990028 6.336399 41 H 5.779343 9.439991 2.145526 9.850673 5.539499 42 H 1.081145 6.945177 5.175800 8.213273 3.150622 43 H 7.614990 1.080595 9.826210 2.948837 8.471453 44 H 3.136752 8.480559 6.223365 8.508591 1.081491 45 H 8.948321 2.727845 11.342779 2.165836 9.368872 46 H 7.467785 4.044524 8.888542 2.147345 7.142394 47 H 10.706161 5.068221 13.198769 3.408811 10.746339 48 H 9.523130 5.902198 11.179701 3.409988 8.888002 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394518 33 H 5.708918 5.020597 6.821963 6.255248 7.063184 34 H 7.066292 6.558278 8.293738 7.864129 8.652208 35 H 6.255143 4.669629 7.192827 5.859461 7.028247 36 H 7.706667 6.350820 8.763918 7.593292 8.719440 37 H 6.541364 5.516125 7.632983 6.770997 7.737937 38 H 6.935040 5.329294 7.797762 6.404608 7.571081 39 H 8.812801 7.054079 9.703372 8.131120 9.404816 40 H 11.149477 10.262002 12.389707 11.594126 12.599192 41 H 11.223876 9.516788 12.161591 10.598421 11.881920 42 H 9.152469 8.580865 10.278453 9.771187 10.565873 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583592 8.222366 10.304560 9.046110 10.061686 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382987 3.251865 0.000000 34 H 10.015402 2.606350 1.778875 0.000000 35 H 8.269187 3.059450 4.266360 4.749417 0.000000 36 H 9.998148 2.496823 4.716716 4.527012 1.776029 37 H 9.045562 2.473856 4.854833 4.877627 1.774130 38 H 8.740976 4.034335 2.601022 3.460932 3.492715 39 H 10.555312 4.319348 4.530198 4.581149 3.546231 40 H 13.958040 4.494156 6.149628 4.650795 6.438170 41 H 13.028364 5.806309 6.602088 6.116051 5.556427 42 H 11.840611 4.914936 3.580308 2.546705 6.846370 43 H 6.634977 5.143113 4.667218 5.397813 5.926898 44 H 11.045028 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844875 5.867863 7.052041 6.736312 46 H 4.596554 5.573831 4.583430 6.086202 3.783272 47 H 2.676188 8.956406 7.685661 9.113530 8.221646 48 H 2.676179 8.048935 6.776274 8.410568 6.060074 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171467 4.712195 2.412100 0.000000 40 H 4.931210 6.132749 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420172 7.187036 4.508444 5.357770 4.701714 43 H 6.815415 5.592396 6.667600 8.347271 9.354880 44 H 7.266357 8.338940 3.662966 4.661074 7.154621 45 H 8.031779 6.782166 7.433340 9.307399 11.178193 46 H 5.501028 4.869573 4.466219 6.052933 9.516955 47 H 9.758056 8.562462 8.810655 10.753759 13.285694 48 H 7.826467 7.161968 6.521044 8.117799 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485518 7.610402 0.000000 44 H 5.807101 4.167826 9.291368 0.000000 45 H 11.654812 9.148530 2.249663 10.009575 0.000000 46 H 8.508371 8.075587 4.798840 7.532975 4.298456 47 H 13.207272 11.061253 4.700576 11.198733 2.451503 48 H 10.550642 10.212763 6.348172 9.066553 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010841462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2247 2056. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000497 -0.000003195 -0.000002102 2 9 0.000000333 -0.000002319 -0.000000703 3 9 -0.000000124 0.000001424 -0.000000202 4 8 -0.000000210 0.000001485 0.000000579 5 7 0.000000036 -0.000000893 0.000002780 6 7 0.000000242 -0.000000248 -0.000001399 7 7 -0.000000201 0.000000317 0.000003896 8 7 -0.000000153 -0.000000991 0.000005347 9 7 -0.000000356 0.000002404 0.000000011 10 6 0.000000024 0.000000090 0.000000125 11 6 0.000000029 -0.000000351 -0.000001771 12 6 0.000000050 -0.000001271 0.000001329 13 6 -0.000000024 0.000000415 -0.000000031 14 6 -0.000000024 0.000001053 -0.000002878 15 6 0.000000168 -0.000001021 -0.000001563 16 6 0.000000043 -0.000000803 -0.000000424 17 6 -0.000000278 0.000001993 0.000000303 18 6 0.000000141 -0.000001219 -0.000001370 19 6 0.000000050 -0.000000471 -0.000000552 20 6 -0.000000335 0.000002324 0.000000313 21 6 0.000000149 -0.000002024 0.000003868 22 6 0.000000430 -0.000002778 -0.000001909 23 6 -0.000000099 0.000001108 -0.000000142 24 6 0.000000139 -0.000000466 -0.000001081 25 6 -0.000000115 0.000000074 0.000005044 26 6 0.000000184 -0.000001330 -0.000001330 27 6 -0.000000189 0.000001192 -0.000000739 28 6 0.000000008 -0.000000673 -0.000000795 29 6 -0.000000342 0.000001947 -0.000000536 30 6 -0.000000148 0.000001032 -0.000000507 31 6 0.000000089 0.000001919 -0.000000417 32 1 0.000000234 -0.000001370 -0.000002100 33 1 0.000000122 -0.000001514 0.000001428 34 1 0.000000267 -0.000002515 0.000000888 35 1 -0.000000151 0.000002087 -0.000002436 36 1 -0.000000080 0.000001578 -0.000002907 37 1 0.000000071 0.000000721 -0.000004102 38 1 -0.000000246 0.000001557 0.000001786 39 1 -0.000000369 0.000002943 0.000000655 40 1 0.000000221 -0.000001452 -0.000000820 41 1 -0.000000444 0.000003574 0.000000534 42 1 0.000000204 -0.000003015 0.000003477 43 1 0.000000504 -0.000003801 -0.000002062 44 1 -0.000000394 0.000001230 0.000006062 45 1 0.000000380 -0.000002629 -0.000001626 46 1 -0.000000189 0.000001922 -0.000000655 47 1 0.000000226 -0.000001311 -0.000001089 48 1 -0.000000367 0.000003271 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000039 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 2.32D-11 DEPred=-2.55D-11 R=-9.11D-01 Trust test=-9.11D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.89409621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47798 0.52202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 -0.00000 -0.00001 -0.00000 -0.00001 3.13894 D87 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 0.00000 -0.00000 -0.00177 D89 -3.11816 -0.00000 -0.00004 -0.00000 -0.00004 -3.11820 D90 0.02378 -0.00000 -0.00004 -0.00000 -0.00004 0.02374 D91 0.02252 -0.00000 -0.00005 -0.00000 -0.00005 0.02248 D92 -3.11872 -0.00000 -0.00005 -0.00000 -0.00005 -3.11877 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00001 0.00000 -0.00001 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00038 D104 -3.13961 -0.00000 -0.00001 0.00000 -0.00001 -3.13962 D105 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.510658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714508 2.562694 2 9 0 -3.569187 -1.142772 1.731903 3 9 0 -7.010343 -1.112178 -1.438207 4 8 0 -0.873560 0.290281 -1.258479 5 7 0 -2.130720 2.040708 0.730760 6 7 0 1.550278 -1.017722 0.229855 7 7 0 -1.823383 2.743145 -0.382129 8 7 0 -3.484793 3.761551 0.751173 9 7 0 8.660970 0.929650 -1.670680 10 6 0 -1.561304 -0.209811 -0.138801 11 6 0 -0.886713 -1.562262 0.256167 12 6 0 -1.438148 0.801590 1.025635 13 6 0 -3.038211 -0.457601 -0.476238 14 6 0 -0.805308 -2.513689 -0.940747 15 6 0 0.478424 -1.383334 0.866201 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519364 -0.242473 -1.770090 18 6 0 2.652169 -0.968555 1.055223 19 6 0 -5.304169 -1.134887 0.170770 20 6 0 -4.851003 -0.456598 -2.113593 21 6 0 -3.122153 2.659637 1.390318 22 6 0 2.404217 -1.316035 2.361009 23 6 0 -5.722417 -0.899780 -1.130732 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665709 3.762726 -0.326410 26 6 0 5.113803 -0.522440 1.273544 27 6 0 4.033876 -0.212349 -0.863945 28 6 0 6.325758 -0.139179 0.723655 29 6 0 5.240885 0.172541 -1.425730 30 6 0 6.396824 0.211566 -0.633215 31 6 0 7.644699 0.607326 -1.205053 32 1 0 -1.527028 -2.012007 1.020944 33 1 0 -0.380157 1.026615 1.182506 34 1 0 -1.859326 0.401272 1.947622 35 1 0 -0.152184 -2.100501 -1.710760 36 1 0 -1.796838 -2.677953 -1.370257 37 1 0 -0.403916 -3.479704 -0.623576 38 1 0 -1.072265 1.245543 -1.315168 39 1 0 -2.815624 0.095735 -2.522175 40 1 0 -5.989073 -1.482695 0.934826 41 1 0 -5.210878 -0.286103 -3.121966 42 1 0 -3.535544 2.282926 2.315559 43 1 0 3.087328 -1.361048 3.197082 44 1 0 -2.680016 4.529060 -1.089398 45 1 0 5.080883 -0.791418 2.324024 46 1 0 3.135443 -0.244073 -1.469708 47 1 0 7.219365 -0.110058 1.337865 48 1 0 5.294603 0.443715 -2.474784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075908 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130655 4.811927 7 N 5.930657 4.755766 6.548539 2.772488 1.351442 8 N 7.156468 5.002133 6.401259 4.786121 2.189802 9 N 9.352683 12.862707 15.805479 9.564830 11.111342 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672584 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916178 4.081850 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400983 5.660120 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959264 3.843804 6.111069 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140502 5.872911 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641549 11.141223 5.201013 6.619013 25 C 7.072790 5.396001 6.623943 4.017266 2.090255 26 C 4.702402 8.717179 12.437696 6.551348 7.703729 27 C 4.977179 8.087687 11.095686 4.948861 6.754376 28 C 6.077503 9.996684 13.545182 7.479537 8.732924 29 C 6.294682 9.450823 12.318411 6.117865 7.904496 30 C 6.767070 10.331959 13.496386 7.297646 8.827524 31 C 8.191640 11.723472 14.757415 8.524324 10.067808 32 H 2.767165 2.330546 6.076500 3.305045 4.107694 33 H 3.270983 3.895893 7.443248 2.596929 2.072904 34 H 3.416324 2.313920 6.347231 3.356059 2.059650 35 H 4.384980 4.944197 6.934365 2.537870 5.198580 36 H 4.784388 3.888624 5.443978 3.110522 5.176051 37 H 3.821417 4.585681 7.064961 3.851812 5.940625 38 H 5.208248 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609896 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866799 3.475226 6.139359 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186077 6.699456 44 H 8.005950 6.396877 7.120180 4.610761 3.131548 45 H 4.433123 8.677428 12.667084 7.032765 7.909908 46 H 4.909747 7.483985 10.182906 4.049970 6.147744 47 H 6.775521 10.845027 14.532563 8.508625 9.613451 48 H 7.118558 9.938809 12.446164 6.288814 8.243865 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961692 2.254287 0.000000 9 N 7.613556 10.717779 12.704511 0.000000 10 C 3.235825 2.974532 4.501509 10.399034 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609080 10.453645 1.547259 13 C 4.676166 3.424826 4.416697 11.841536 1.535095 14 C 3.026055 5.383570 7.029998 10.099495 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317760 4.702990 12.939800 2.577683 17 C 5.504730 3.703606 4.731825 12.237005 2.548759 18 C 1.377612 5.989429 7.754266 6.865815 4.444630 19 C 6.855703 5.240295 5.255673 14.236515 3.867899 20 C 6.839810 4.733160 5.278844 13.590116 3.844845 21 C 6.058156 2.198942 1.324472 12.296526 3.606686 22 C 2.315172 6.471039 7.940648 7.774611 4.816444 23 C 7.399810 5.388299 5.502412 14.509313 4.332995 24 C 2.454827 6.710405 8.605270 5.395752 5.557504 25 C 6.398176 1.323693 1.353545 11.752746 4.127464 26 C 3.746105 7.844096 9.620878 4.833157 6.830044 27 C 2.830775 6.578342 8.656262 4.833733 5.641975 28 C 4.880665 8.714302 10.557621 3.511189 7.934391 29 C 4.216428 7.589532 9.682838 3.511438 6.933408 30 C 5.073958 8.604867 10.590811 2.591975 7.984597 31 C 6.468517 9.740817 11.732073 1.163403 9.303499 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968743 2.734495 4.159890 9.481142 2.160950 34 H 4.073042 3.303544 3.919835 11.137681 2.194402 35 H 2.799423 5.293305 7.178513 9.319608 2.833969 36 H 4.064469 5.510481 6.986906 11.066652 2.768336 37 H 3.257080 6.387255 7.988586 10.134643 3.502392 38 H 3.793045 1.917694 4.052204 9.744847 1.934180 39 H 5.279635 3.545859 4.959919 11.538313 2.710563 40 H 7.586501 6.078245 5.814401 15.074211 4.730544 41 H 7.581767 5.306427 5.862088 14.000444 4.714285 42 H 6.411710 3.228129 2.153186 12.902574 4.016870 43 H 3.359291 7.332819 8.684254 7.746476 5.836372 44 H 7.099479 2.103222 2.150451 11.912666 4.961053 45 H 4.111196 8.214943 9.827217 5.633539 7.107912 46 H 2.449448 5.890353 8.050147 5.652385 4.881795 47 H 5.847229 9.636931 11.397919 3.494361 8.904528 48 H 4.844671 7.767388 9.924346 3.495017 7.272370 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585992 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942848 5.583411 7.054605 5.333732 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688988 8.337941 6.626011 4.732209 27 C 5.223898 5.877213 7.086951 5.359083 4.123815 28 C 7.366373 7.826524 9.445901 7.698093 5.979929 29 C 6.586788 7.142435 8.357155 6.633814 5.509512 30 C 7.548998 8.030361 9.460037 7.706639 6.310262 31 C 8.923411 9.354775 10.760567 9.011837 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828874 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626192 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362581 6.835294 8.594916 6.947819 4.863973 46 H 4.570996 5.313933 6.256723 4.578261 3.716737 47 H 8.305869 8.710977 10.422553 8.681295 6.876334 48 H 7.049163 7.596772 8.616399 6.950425 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309083 6.827800 4.543886 4.997722 22 C 6.662682 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809834 1.470284 9.276091 9.178014 25 C 4.912313 4.342184 7.250776 5.585272 5.076635 26 C 9.127105 9.158256 2.511239 10.494062 10.524941 27 C 8.141662 7.607459 2.482774 9.440382 8.975653 28 C 10.326687 10.156567 3.780616 11.685561 11.535628 29 C 9.463142 8.776832 3.762802 10.745062 10.134849 30 C 10.483384 9.991467 4.273868 11.805616 11.364487 31 C 11.830079 11.210607 5.702421 13.137784 12.573780 32 H 2.737821 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169404 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130035 3.849011 37 H 4.528145 4.636827 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715222 4.803169 7.102701 4.405633 5.371482 43 H 7.581469 8.341006 2.220580 8.923393 9.593664 44 H 5.798613 4.892379 7.953324 6.368241 5.533438 45 H 9.240193 9.540825 2.745885 10.611493 10.883331 46 H 7.392150 6.661583 2.670899 8.643598 8.015178 47 H 11.250882 11.180215 4.655769 12.619480 12.558918 48 H 9.811400 8.868678 4.630109 11.037432 10.191876 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078042 8.854812 0.000000 24 C 7.823635 2.538608 9.812089 0.000000 25 C 2.091004 7.662909 5.632882 7.947046 0.000000 26 C 8.830074 3.025596 11.106150 1.403782 9.024594 27 C 8.033602 3.778126 9.784119 1.403217 7.808624 28 C 9.876276 4.409581 12.213754 2.425957 9.857686 29 C 9.168216 4.960033 11.019568 2.426841 8.752838 30 C 10.034872 5.219181 12.180255 2.803777 9.738294 31 C 11.263793 6.624105 13.452014 4.232348 10.818183 32 H 4.950264 4.211275 4.844383 5.688426 6.038170 33 H 3.198201 3.824868 6.132031 4.664021 3.871289 34 H 2.646796 4.614958 5.108078 6.065514 4.137734 35 H 6.410641 4.871331 5.727623 4.901475 6.527762 36 H 6.153624 5.781525 4.316183 6.398548 6.582317 37 H 7.009713 4.634093 5.932930 5.355595 7.593208 38 H 3.677140 5.671145 5.124484 5.635221 3.138936 39 H 4.687766 7.285967 3.372922 7.434892 4.276761 40 H 5.058222 8.515227 2.162735 9.990027 6.336395 41 H 5.779347 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945167 5.175805 8.213269 3.150622 43 H 7.614983 1.080595 9.826207 2.948837 8.471451 44 H 3.136752 8.480558 6.223360 8.508598 1.081491 45 H 8.948262 2.727844 11.342767 2.165836 9.368816 46 H 7.467851 4.044525 8.888562 2.147345 7.142475 47 H 10.706118 5.068219 13.198763 3.408811 10.746300 48 H 9.523188 5.902198 11.179722 3.409988 8.888078 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708892 5.020626 6.821944 6.255274 7.063187 34 H 7.066269 6.558298 8.293720 7.864148 8.652209 35 H 6.255154 4.669616 7.192836 5.859450 7.028247 36 H 7.706677 6.350809 8.763926 7.593282 8.719440 37 H 6.541383 5.516102 7.632998 6.770976 7.737934 38 H 6.935028 5.329327 7.797756 6.404640 7.571093 39 H 8.812799 7.054098 9.703374 8.131140 9.404828 40 H 11.149469 10.262011 12.389701 11.594136 12.599195 41 H 11.223875 9.516805 12.161593 10.598439 11.881931 42 H 9.152435 8.580895 10.278425 9.771216 10.565875 43 H 2.917167 4.325206 4.254202 5.325419 5.300665 44 H 9.583567 8.222417 10.304542 9.046162 10.061704 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382992 3.251867 0.000000 34 H 10.015404 2.606352 1.778875 0.000000 35 H 8.269186 3.059450 4.266358 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527013 1.776029 37 H 9.045559 2.473855 4.854833 4.877627 1.774130 38 H 8.740990 4.034335 2.601022 3.460933 3.492714 39 H 10.555325 4.319346 4.530198 4.581150 3.546232 40 H 13.958044 4.494155 6.149627 4.650795 6.438174 41 H 13.028377 5.806306 6.602088 6.116052 5.556431 42 H 11.840615 4.914938 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397806 5.926899 44 H 11.045049 6.969109 4.766342 5.189957 7.122296 45 H 4.580832 6.844877 5.867816 7.051999 6.736332 46 H 4.596554 5.573830 4.583485 6.086242 3.783242 47 H 2.676188 8.956407 7.685629 9.113501 8.221660 48 H 2.676179 8.048934 6.776315 8.410600 6.060054 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508446 5.357776 4.701716 43 H 6.815416 5.592398 6.667603 8.347272 9.354873 44 H 7.266355 8.338939 3.662966 4.661074 7.154616 45 H 8.031797 6.782201 7.433314 9.307390 11.178178 46 H 5.501005 4.869529 4.466279 6.052963 9.516972 47 H 9.758069 8.562486 8.810639 10.753756 13.285684 48 H 7.826450 7.161934 6.521092 8.117828 11.943946 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610391 0.000000 44 H 5.807098 4.167826 9.291369 0.000000 45 H 11.654805 9.148468 2.249660 10.009520 0.000000 46 H 8.508396 8.075645 4.798841 7.533061 4.298456 47 H 13.207271 11.061208 4.700573 11.198695 2.451503 48 H 10.550668 10.212815 6.348173 9.066636 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008678876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2716 1530. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003149 -0.000002080 2 9 0.000000308 -0.000002331 -0.000000738 3 9 -0.000000168 0.000001421 -0.000000218 4 8 -0.000000204 0.000001479 0.000000617 5 7 0.000000110 -0.000001026 0.000002806 6 7 0.000000069 -0.000000208 -0.000001361 7 7 -0.000000305 0.000000358 0.000003933 8 7 -0.000000089 -0.000000981 0.000005172 9 7 -0.000000294 0.000002434 -0.000000019 10 6 -0.000000004 0.000000095 0.000000101 11 6 0.000000107 -0.000000385 -0.000001667 12 6 0.000000084 -0.000001292 0.000001309 13 6 -0.000000050 0.000000403 0.000000008 14 6 -0.000000021 0.000001095 -0.000002846 15 6 0.000000174 -0.000001069 -0.000001692 16 6 0.000000129 -0.000000756 -0.000000459 17 6 -0.000000264 0.000001989 0.000000332 18 6 0.000000209 -0.000001228 -0.000001444 19 6 0.000000043 -0.000000483 -0.000000513 20 6 -0.000000274 0.000002348 0.000000272 21 6 0.000000149 -0.000002006 0.000003866 22 6 0.000000399 -0.000002797 -0.000001870 23 6 -0.000000124 0.000001086 -0.000000128 24 6 0.000000098 -0.000000448 -0.000001175 25 6 -0.000000187 0.000000239 0.000005071 26 6 0.000000231 -0.000001346 -0.000001313 27 6 -0.000000119 0.000001220 -0.000000700 28 6 0.000000129 -0.000000615 -0.000001050 29 6 -0.000000191 0.000001993 -0.000000437 30 6 -0.000000117 0.000001037 -0.000000514 31 6 -0.000000237 0.000001802 -0.000000262 32 1 0.000000249 -0.000001352 -0.000002128 33 1 0.000000128 -0.000001513 0.000001436 34 1 0.000000277 -0.000002514 0.000000868 35 1 -0.000000152 0.000002072 -0.000002449 36 1 -0.000000083 0.000001576 -0.000002913 37 1 0.000000073 0.000000717 -0.000004102 38 1 -0.000000263 0.000001520 0.000001827 39 1 -0.000000378 0.000002946 0.000000654 40 1 0.000000210 -0.000001452 -0.000000816 41 1 -0.000000447 0.000003568 0.000000536 42 1 0.000000209 -0.000003040 0.000003486 43 1 0.000000541 -0.000003802 -0.000002022 44 1 -0.000000385 0.000001194 0.000006095 45 1 0.000000360 -0.000002663 -0.000001601 46 1 -0.000000208 0.000001936 -0.000000659 47 1 0.000000195 -0.000001336 -0.000001102 48 1 -0.000000383 0.000003267 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000021 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= -1.41D-11 DEPred=-1.51D-11 R= 9.33D-01 Trust test= 9.33D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.99385212D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62192 0.37808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 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 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.692675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714510 2.562697 2 9 0 -3.569187 -1.142769 1.731905 3 9 0 -7.010343 -1.112179 -1.438206 4 8 0 -0.873559 0.290277 -1.258479 5 7 0 -2.130717 2.040709 0.730755 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823379 2.743143 -0.382135 8 7 0 -3.484789 3.761553 0.751164 9 7 0 8.660965 0.929659 -1.670680 10 6 0 -1.561303 -0.209813 -0.138800 11 6 0 -0.886714 -1.562263 0.256170 12 6 0 -1.438147 0.801590 1.025633 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805309 -2.513693 -0.940742 15 6 0 0.478424 -1.383334 0.866204 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519363 -0.242477 -1.770090 18 6 0 2.652169 -0.968556 1.055224 19 6 0 -5.304170 -1.134885 0.170771 20 6 0 -4.851002 -0.456601 -2.113593 21 6 0 -3.122151 2.659640 1.390310 22 6 0 2.404217 -1.316036 2.361011 23 6 0 -5.722417 -0.899781 -1.130731 24 6 0 3.948878 -0.565543 0.491434 25 6 0 -2.665704 3.762725 -0.326419 26 6 0 5.113806 -0.522458 1.273539 27 6 0 4.033870 -0.212329 -0.863939 28 6 0 6.325761 -0.139195 0.723651 29 6 0 5.240878 0.172564 -1.425724 30 6 0 6.396821 0.211571 -0.633214 31 6 0 7.644695 0.607334 -1.205053 32 1 0 -1.527029 -2.012006 1.020948 33 1 0 -0.380156 1.026614 1.182504 34 1 0 -1.859327 0.401275 1.947620 35 1 0 -0.152185 -2.100507 -1.710755 36 1 0 -1.796839 -2.677957 -1.370251 37 1 0 -0.403917 -3.479707 -0.623569 38 1 0 -1.072263 1.245538 -1.315170 39 1 0 -2.815623 0.095730 -2.522175 40 1 0 -5.989074 -1.482692 0.934828 41 1 0 -5.210877 -0.286108 -3.121966 42 1 0 -3.535543 2.282932 2.315552 43 1 0 3.087328 -1.361048 3.197084 44 1 0 -2.680009 4.529058 -1.089408 45 1 0 5.080891 -0.791455 2.324015 46 1 0 3.135434 -0.244039 -1.469698 47 1 0 7.219371 -0.110089 1.337856 48 1 0 5.294592 0.443753 -2.474774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075912 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811925 7 N 5.930660 4.755768 6.548541 2.772488 1.351442 8 N 7.156472 5.002135 6.401260 4.786120 2.189802 9 N 9.352683 12.862705 15.805475 9.564825 11.111333 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672587 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843806 6.111069 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141222 5.201011 6.619010 25 C 7.072793 5.396003 6.623945 4.017265 2.090255 26 C 4.702403 8.717182 12.437698 6.551351 7.703736 27 C 4.977178 8.087682 11.095682 4.948852 6.754359 28 C 6.077503 9.996686 13.545183 7.479538 8.732929 29 C 6.294682 9.450819 12.318406 6.117856 7.904478 30 C 6.767070 10.331957 13.496383 7.297642 8.827517 31 C 8.191640 11.723470 14.757412 8.524320 10.067800 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270986 3.895893 7.443248 2.596929 2.072904 34 H 3.416329 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944197 6.934364 2.537870 5.198580 36 H 4.784387 3.888624 5.443978 3.110523 5.176052 37 H 3.821414 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453890 42 H 5.866804 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186077 6.699457 44 H 8.005953 6.396879 7.120182 4.610760 3.131548 45 H 4.433124 8.677434 12.667087 7.032772 7.909925 46 H 4.909746 7.483978 10.182900 4.049955 6.147716 47 H 6.775522 10.845030 14.532565 8.508629 9.613462 48 H 7.118558 9.938802 12.446157 6.288801 8.243840 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613555 10.717768 12.704499 0.000000 10 C 3.235824 2.974533 4.501509 10.399030 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453639 1.547259 13 C 4.676165 3.424827 4.416697 11.841533 1.535095 14 C 3.026056 5.383571 7.029998 10.099496 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702992 12.939797 2.577683 17 C 5.504729 3.703607 4.731825 12.237001 2.548759 18 C 1.377612 5.989428 7.754266 6.865815 4.444629 19 C 6.855702 5.240297 5.255674 14.236512 3.867899 20 C 6.839809 4.733161 5.278844 13.590112 3.844845 21 C 6.058154 2.198942 1.324473 12.296517 3.606686 22 C 2.315172 6.471040 7.940650 7.774611 4.816445 23 C 7.399810 5.388301 5.502413 14.509310 4.332995 24 C 2.454827 6.710400 8.605267 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752733 4.127464 26 C 3.746104 7.844103 9.620887 4.833157 6.830046 27 C 2.830774 6.578322 8.656242 4.833733 5.641967 28 C 4.880665 8.714305 10.557626 3.511189 7.934392 29 C 4.216428 7.589511 9.682817 3.511438 6.933401 30 C 5.073957 8.604858 10.590802 2.591975 7.984594 31 C 6.468516 9.740806 11.732063 1.163403 9.303495 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968741 2.734494 4.159891 9.481136 2.160950 34 H 4.073041 3.303544 3.919835 11.137676 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510482 6.986907 11.066654 2.768336 37 H 3.257081 6.387255 7.988586 10.134646 3.502392 38 H 3.793043 1.917694 4.052203 9.744840 1.934180 39 H 5.279635 3.545859 4.959918 11.538309 2.710563 40 H 7.586500 6.078247 5.814403 15.074208 4.730544 41 H 7.581766 5.306428 5.862088 14.000440 4.714285 42 H 6.411708 3.228129 2.153186 12.902566 4.016870 43 H 3.359291 7.332820 8.684256 7.746476 5.836372 44 H 7.099475 2.103222 2.150451 11.912651 4.961054 45 H 4.111196 8.214960 9.827238 5.633539 7.107919 46 H 2.449448 5.890321 8.050115 5.652385 4.881782 47 H 5.847229 9.636941 11.397932 3.494361 8.904532 48 H 4.844671 7.767357 9.924313 3.495017 7.272360 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583409 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174340 6.688995 8.337943 6.626007 4.732209 27 C 5.223898 5.877200 7.086945 5.359088 4.123814 28 C 7.366372 7.826527 9.445902 7.698090 5.979929 29 C 6.586788 7.142422 8.357149 6.633819 5.509512 30 C 7.548998 8.030356 9.460034 7.706640 6.310261 31 C 8.923410 9.354770 10.760563 9.011838 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465540 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982585 45 H 6.362580 6.835308 8.594921 6.947812 4.863973 46 H 4.570996 5.313912 6.256713 4.578272 3.716737 47 H 8.305869 8.710985 10.422556 8.681290 6.876334 48 H 7.049163 7.596754 8.616390 6.950434 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827800 4.543886 4.997722 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809832 1.470284 9.276091 9.178013 25 C 4.912315 4.342184 7.250775 5.585274 5.076637 26 C 9.127107 9.158257 2.511239 10.494064 10.524942 27 C 8.141657 7.607454 2.482774 9.440377 8.975648 28 C 10.326689 10.156568 3.780616 11.685562 11.535628 29 C 9.463136 8.776826 3.762801 10.745057 10.134844 30 C 10.483382 9.991464 4.273868 11.805614 11.364484 31 C 11.830077 11.210604 5.702421 13.137782 12.573776 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893270 4.122076 4.798583 4.169403 5.116594 35 H 4.550982 3.846256 4.098335 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296962 5.490140 5.579956 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803168 7.102702 4.405633 5.371481 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798615 4.892380 7.953322 6.368243 5.533440 45 H 9.240198 9.540830 2.745885 10.611498 10.883335 46 H 7.392141 6.661573 2.670899 8.643590 8.015170 47 H 11.250885 11.180217 4.655769 12.619483 12.558920 48 H 9.811392 8.868669 4.630109 11.037425 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823632 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947042 0.000000 26 C 8.830083 3.025596 11.106152 1.403782 9.024602 27 C 8.033584 3.778126 9.784115 1.403217 7.808603 28 C 9.876282 4.409581 12.213754 2.425957 9.857690 29 C 9.168198 4.960033 11.019563 2.426841 8.752815 30 C 10.034865 5.219181 12.180252 2.803777 9.738284 31 C 11.263784 6.624105 13.452011 4.232348 10.818171 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664019 3.871289 34 H 2.646796 4.614960 5.108078 6.065513 4.137734 35 H 6.410640 4.871331 5.727622 4.901476 6.527761 36 H 6.153624 5.781524 4.316183 6.398549 6.582317 37 H 7.009713 4.634092 5.932930 5.355596 7.593208 38 H 3.677139 5.671145 5.124485 5.635218 3.138935 39 H 4.687765 7.285967 3.372922 7.434890 4.276761 40 H 5.058223 8.515228 2.162735 9.990027 6.336397 41 H 5.779346 9.439991 2.145526 9.850677 5.539499 42 H 1.081145 6.945170 5.175804 8.213267 3.150622 43 H 7.614985 1.080595 9.826208 2.948837 8.471452 44 H 3.136752 8.480559 6.223363 8.508593 1.081491 45 H 8.948282 2.727844 11.342771 2.165836 9.368836 46 H 7.467822 4.044525 8.888555 2.147345 7.142440 47 H 10.706130 5.068220 13.198765 3.408811 10.746311 48 H 9.523161 5.902198 11.179715 3.409988 8.888044 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708899 5.020611 6.821948 6.255260 7.063182 34 H 7.066275 6.558288 8.293724 7.864138 8.652206 35 H 6.255151 4.669622 7.192833 5.859455 7.028248 36 H 7.706674 6.350814 8.763924 7.593287 8.719441 37 H 6.541377 5.516113 7.632993 6.770986 7.737937 38 H 6.935033 5.329313 7.797758 6.404627 7.571087 39 H 8.812801 7.054092 9.703374 8.131133 9.404824 40 H 11.149471 10.262007 12.389702 11.594132 12.599193 41 H 11.223876 9.516800 12.161593 10.598434 11.881928 42 H 9.152444 8.580880 10.278431 9.771201 10.565870 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583574 8.222394 10.304545 9.046138 10.061693 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382986 3.251866 0.000000 34 H 10.015400 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045562 2.473856 4.854832 4.877628 1.774130 38 H 8.740983 4.034335 2.601022 3.460932 3.492714 39 H 10.555321 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494155 6.149627 4.650795 6.438173 41 H 13.028374 5.806307 6.602088 6.116052 5.556431 42 H 11.840608 4.914938 3.580307 2.546705 6.846371 43 H 6.634977 5.143112 4.667217 5.397809 5.926899 44 H 11.045036 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867832 7.052013 6.736325 46 H 4.596554 5.573830 4.583460 6.086224 3.783255 47 H 2.676188 8.956407 7.685638 9.113509 8.221656 48 H 2.676179 8.048935 6.776295 8.410585 6.060063 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171464 4.712195 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357774 4.701716 43 H 6.815416 5.592396 6.667603 8.347273 9.354874 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031791 6.782188 7.433324 9.307394 11.178182 46 H 5.501015 4.869547 4.466255 6.052953 9.516966 47 H 9.758065 8.562478 8.810645 10.753758 13.285687 48 H 7.826458 7.161949 6.521072 8.117817 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610395 0.000000 44 H 5.807099 4.167826 9.291370 0.000000 45 H 11.654808 9.148489 2.249661 10.009540 0.000000 46 H 8.508388 8.075619 4.798841 7.533024 4.298456 47 H 13.207272 11.061220 4.700574 11.198706 2.451503 48 H 10.550660 10.212790 6.348173 9.066599 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009616988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003117 -0.000002108 2 9 0.000000301 -0.000002327 -0.000000762 3 9 -0.000000198 0.000001409 -0.000000225 4 8 -0.000000226 0.000001510 0.000000608 5 7 0.000000181 -0.000001022 0.000002720 6 7 0.000000034 -0.000000225 -0.000001357 7 7 -0.000000340 0.000000263 0.000003992 8 7 -0.000000129 -0.000000895 0.000005085 9 7 -0.000000331 0.000002423 -0.000000001 10 6 -0.000000044 0.000000072 0.000000133 11 6 0.000000112 -0.000000361 -0.000001630 12 6 0.000000059 -0.000001254 0.000001321 13 6 -0.000000087 0.000000403 -0.000000037 14 6 -0.000000026 0.000001093 -0.000002847 15 6 0.000000190 -0.000001101 -0.000001694 16 6 0.000000168 -0.000000747 -0.000000479 17 6 -0.000000205 0.000001978 0.000000418 18 6 0.000000206 -0.000001196 -0.000001447 19 6 0.000000083 -0.000000492 -0.000000458 20 6 -0.000000270 0.000002358 0.000000252 21 6 0.000000210 -0.000002067 0.000003887 22 6 0.000000421 -0.000002828 -0.000001859 23 6 -0.000000125 0.000001102 -0.000000149 24 6 0.000000074 -0.000000442 -0.000001186 25 6 -0.000000184 0.000000244 0.000005143 26 6 0.000000228 -0.000001341 -0.000001285 27 6 -0.000000132 0.000001211 -0.000000719 28 6 0.000000131 -0.000000611 -0.000000977 29 6 -0.000000258 0.000001963 -0.000000475 30 6 -0.000000167 0.000001015 -0.000000488 31 6 -0.000000069 0.000001854 -0.000000340 32 1 0.000000260 -0.000001349 -0.000002149 33 1 0.000000103 -0.000001505 0.000001437 34 1 0.000000284 -0.000002505 0.000000871 35 1 -0.000000152 0.000002070 -0.000002452 36 1 -0.000000080 0.000001575 -0.000002915 37 1 0.000000070 0.000000718 -0.000004104 38 1 -0.000000235 0.000001522 0.000001792 39 1 -0.000000392 0.000002942 0.000000651 40 1 0.000000197 -0.000001456 -0.000000819 41 1 -0.000000456 0.000003570 0.000000529 42 1 0.000000189 -0.000003046 0.000003513 43 1 0.000000542 -0.000003811 -0.000002011 44 1 -0.000000385 0.000001186 0.000006096 45 1 0.000000365 -0.000002632 -0.000001593 46 1 -0.000000201 0.000001913 -0.000000657 47 1 0.000000198 -0.000001312 -0.000001091 48 1 -0.000000375 0.000003248 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000032 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= 3.77D-11 DEPred=-3.69D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.44833674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37655 0.62345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.156174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714508 2.562696 2 9 0 -3.569189 -1.142773 1.731903 3 9 0 -7.010342 -1.112178 -1.438210 4 8 0 -0.873559 0.290279 -1.258477 5 7 0 -2.130719 2.040708 0.730758 6 7 0 1.550277 -1.017722 0.229856 7 7 0 -1.823380 2.743144 -0.382130 8 7 0 -3.484790 3.761553 0.751169 9 7 0 8.660967 0.929654 -1.670682 10 6 0 -1.561304 -0.209812 -0.138799 11 6 0 -0.886713 -1.562263 0.256170 12 6 0 -1.438149 0.801590 1.025636 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805309 -2.513691 -0.940743 15 6 0 0.478424 -1.383334 0.866203 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519362 -0.242474 -1.770090 18 6 0 2.652169 -0.968555 1.055223 19 6 0 -5.304170 -1.134887 0.170768 20 6 0 -4.851001 -0.456598 -2.113595 21 6 0 -3.122153 2.659638 1.390315 22 6 0 2.404218 -1.316035 2.361010 23 6 0 -5.722416 -0.899781 -1.130734 24 6 0 3.948878 -0.565543 0.491433 25 6 0 -2.665705 3.762726 -0.326412 26 6 0 5.113804 -0.522446 1.273541 27 6 0 4.033873 -0.212341 -0.863943 28 6 0 6.325759 -0.139184 0.723652 29 6 0 5.240882 0.172549 -1.425728 30 6 0 6.396822 0.211568 -0.633216 31 6 0 7.644696 0.607329 -1.205055 32 1 0 -1.527028 -2.012007 1.020948 33 1 0 -0.380158 1.026614 1.182508 34 1 0 -1.859329 0.401273 1.947622 35 1 0 -0.152185 -2.100504 -1.710756 36 1 0 -1.796839 -2.677955 -1.370253 37 1 0 -0.403917 -3.479705 -0.623571 38 1 0 -1.072263 1.245541 -1.315167 39 1 0 -2.815622 0.095734 -2.522174 40 1 0 -5.989074 -1.482695 0.934823 41 1 0 -5.210875 -0.286104 -3.121967 42 1 0 -3.535545 2.282929 2.315556 43 1 0 3.087329 -1.361047 3.197083 44 1 0 -2.680010 4.529060 -1.089401 45 1 0 5.080886 -0.791431 2.324020 46 1 0 3.135439 -0.244061 -1.469704 47 1 0 7.219367 -0.110069 1.337860 48 1 0 5.294598 0.443729 -2.474782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611005 4.273456 6.297563 0.000000 5 N 5.075909 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336732 8.722131 3.130652 4.811926 7 N 5.930657 4.755768 6.548541 2.772488 1.351441 8 N 7.156470 5.002136 6.401262 4.786120 2.189802 9 N 9.352683 12.862707 15.805475 9.564826 11.111338 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672585 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420111 2.919235 14 C 3.916178 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400981 5.660120 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843807 6.111070 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140501 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641550 11.141222 5.201011 6.619012 25 C 7.072790 5.396004 6.623946 4.017265 2.090255 26 C 4.702402 8.717182 12.437696 6.551347 7.703732 27 C 4.977178 8.087686 11.095683 4.948856 6.754369 28 C 6.077503 9.996687 13.545182 7.479536 8.732926 29 C 6.294682 9.450822 12.318407 6.117860 7.904489 30 C 6.767070 10.331960 13.496384 7.297643 8.827521 31 C 8.191640 11.723472 14.757412 8.524321 10.067805 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270982 3.895894 7.443248 2.596929 2.072904 34 H 3.416328 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944196 6.934363 2.537870 5.198580 36 H 4.784388 3.888622 5.443977 3.110523 5.176051 37 H 3.821416 4.585680 7.064961 3.851812 5.940625 38 H 5.208247 4.606877 6.390208 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475229 6.139359 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186075 6.699456 44 H 8.005951 6.396880 7.120183 4.610760 3.131548 45 H 4.433123 8.677432 12.667085 7.032766 7.909914 46 H 4.909747 7.483983 10.182902 4.049963 6.147733 47 H 6.775522 10.845030 14.532564 8.508625 9.613455 48 H 7.118558 9.938807 12.446159 6.288808 8.243856 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613556 10.717773 12.704505 0.000000 10 C 3.235824 2.974533 4.501509 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609080 10.453644 1.547259 13 C 4.676165 3.424827 4.416698 11.841534 1.535095 14 C 3.026055 5.383570 7.029998 10.099495 2.553918 15 C 1.299030 4.887173 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702993 12.939798 2.577683 17 C 5.504729 3.703607 4.731826 12.237001 2.548759 18 C 1.377612 5.989427 7.754266 6.865815 4.444629 19 C 6.855703 5.240297 5.255676 14.236513 3.867899 20 C 6.839809 4.733160 5.278845 13.590112 3.844845 21 C 6.058155 2.198941 1.324473 12.296522 3.606686 22 C 2.315172 6.471038 7.940648 7.774610 4.816444 23 C 7.399809 5.388301 5.502414 14.509310 4.332995 24 C 2.454827 6.710401 8.605268 5.395752 5.557503 25 C 6.398174 1.323693 1.353545 11.752739 4.127465 26 C 3.746105 7.844097 9.620880 4.833157 6.830044 27 C 2.830775 6.578332 8.656253 4.833733 5.641972 28 C 4.880665 8.714301 10.557622 3.511189 7.934391 29 C 4.216428 7.589522 9.682829 3.511438 6.933405 30 C 5.073957 8.604862 10.590806 2.591975 7.984596 31 C 6.468517 9.740811 11.732068 1.163403 9.303497 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968743 2.734495 4.159890 9.481141 2.160950 34 H 4.073043 3.303543 3.919835 11.137681 2.194402 35 H 2.799423 5.293304 7.178513 9.319609 2.833969 36 H 4.064469 5.510481 6.986907 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134644 3.502392 38 H 3.793042 1.917694 4.052203 9.744842 1.934180 39 H 5.279634 3.545858 4.959918 11.538309 2.710563 40 H 7.586501 6.078247 5.814405 15.074210 4.730544 41 H 7.581765 5.306427 5.862088 14.000439 4.714285 42 H 6.411710 3.228129 2.153186 12.902571 4.016870 43 H 3.359291 7.332818 8.684254 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912656 4.961054 45 H 4.111196 8.214948 9.827224 5.633539 7.107914 46 H 2.449448 5.890340 8.050134 5.652385 4.881790 47 H 5.847229 9.636933 11.397923 3.494361 8.904529 48 H 4.844671 7.767375 9.924332 3.495017 7.272366 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583411 7.054604 5.333732 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174340 6.688992 8.337941 6.626009 4.732209 27 C 5.223898 5.877209 7.086948 5.359085 4.123815 28 C 7.366373 7.826526 9.445901 7.698092 5.979929 29 C 6.586788 7.142431 8.357152 6.633816 5.509512 30 C 7.548998 8.030360 9.460035 7.706639 6.310262 31 C 8.923411 9.354774 10.760565 9.011837 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787252 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408216 5.626194 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835300 8.594918 6.947816 4.863973 46 H 4.570996 5.313926 6.256718 4.578265 3.716737 47 H 8.305869 8.710980 10.422553 8.681293 6.876334 48 H 7.049163 7.596766 8.616395 6.950429 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309082 6.827801 4.543888 4.997722 22 C 6.662684 7.301186 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178012 25 C 4.912316 4.342184 7.250774 5.585275 5.076637 26 C 9.127106 9.158255 2.511239 10.494063 10.524940 27 C 8.141660 7.607455 2.482774 9.440380 8.975649 28 C 10.326688 10.156566 3.780616 11.685561 11.535627 29 C 9.463139 8.776828 3.762802 10.745059 10.134845 30 C 10.483384 9.991464 4.273868 11.805615 11.364484 31 C 11.830078 11.210604 5.702421 13.137783 12.573776 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122075 4.798585 4.169404 5.116593 35 H 4.550981 3.846256 4.098335 5.569156 4.994355 36 H 3.348035 3.009738 5.347771 4.130034 3.849012 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899903 4.938862 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715224 4.803168 7.102703 4.405634 5.371481 43 H 7.581471 8.341006 2.220580 8.923395 9.593665 44 H 5.798616 4.892380 7.953321 6.368244 5.533440 45 H 9.240196 9.540826 2.745885 10.611496 10.883332 46 H 7.392146 6.661578 2.670899 8.643594 8.015173 47 H 11.250884 11.180214 4.655769 12.619482 12.558917 48 H 9.811396 8.868673 4.630109 11.037429 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823634 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632884 7.947043 0.000000 26 C 8.830078 3.025596 11.106151 1.403782 9.024595 27 C 8.033595 3.778126 9.784116 1.403217 7.808614 28 C 9.876278 4.409581 12.213753 2.425958 9.857686 29 C 9.168209 4.960033 11.019565 2.426841 8.752827 30 C 10.034869 5.219181 12.180253 2.803777 9.738288 31 C 11.263789 6.624105 13.452011 4.232348 10.818176 32 H 4.950265 4.211275 4.844384 5.688427 6.038171 33 H 3.198201 3.824868 6.132031 4.664022 3.871289 34 H 2.646796 4.614961 5.108078 6.065516 4.137734 35 H 6.410640 4.871331 5.727621 4.901475 6.527761 36 H 6.153625 5.781524 4.316182 6.398548 6.582318 37 H 7.009714 4.634093 5.932930 5.355595 7.593208 38 H 3.677139 5.671143 5.124485 5.635218 3.138935 39 H 4.687764 7.285966 3.372922 7.434889 4.276760 40 H 5.058225 8.515229 2.162735 9.990028 6.336399 41 H 5.779347 9.439991 2.145526 9.850676 5.539498 42 H 1.081145 6.945170 5.175806 8.213270 3.150622 43 H 7.614984 1.080595 9.826208 2.948837 8.471451 44 H 3.136752 8.480557 6.223363 8.508594 1.081491 45 H 8.948270 2.727844 11.342769 2.165836 9.368822 46 H 7.467840 4.044525 8.888558 2.147345 7.142460 47 H 10.706122 5.068220 13.198763 3.408811 10.746302 48 H 9.523178 5.902198 11.179717 3.409988 8.888063 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708896 5.020622 6.821946 6.255270 7.063187 34 H 7.066273 6.558296 8.293724 7.864146 8.652210 35 H 6.255152 4.669618 7.192835 5.859452 7.028247 36 H 7.706675 6.350811 8.763925 7.593284 8.719440 37 H 6.541381 5.516106 7.632996 6.770980 7.737935 38 H 6.935028 5.329320 7.797754 6.404633 7.571089 39 H 8.812798 7.054093 9.703372 8.131135 9.404824 40 H 11.149471 10.262009 12.389702 11.594134 12.599194 41 H 11.223874 9.516800 12.161591 10.598434 11.881927 42 H 9.152440 8.580890 10.278429 9.771211 10.565874 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583567 8.222405 10.304540 9.046150 10.061696 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382991 3.251865 0.000000 34 H 10.015404 2.606352 1.778875 0.000000 35 H 8.269187 3.059450 4.266359 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527013 1.776029 37 H 9.045560 2.473855 4.854832 4.877628 1.774130 38 H 8.740985 4.034335 2.601022 3.460932 3.492714 39 H 10.555321 4.319347 4.530198 4.581149 3.546232 40 H 13.958044 4.494156 6.149628 4.650795 6.438172 41 H 13.028373 5.806308 6.602088 6.116051 5.556430 42 H 11.840614 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143113 4.667215 5.397809 5.926899 44 H 11.045040 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867822 7.052007 6.736329 46 H 4.596554 5.573830 4.583477 6.086237 3.783247 47 H 2.676188 8.956407 7.685633 9.113506 8.221658 48 H 2.676179 8.048934 6.776310 8.410596 6.060057 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357774 4.701718 43 H 6.815416 5.592397 6.667601 8.347272 9.354876 44 H 7.266356 8.338940 3.662966 4.661073 7.154620 45 H 8.031795 6.782196 7.433315 9.307390 11.178181 46 H 5.501008 4.869535 4.466268 6.052957 9.516970 47 H 9.758067 8.562483 8.810639 10.753754 13.285686 48 H 7.826453 7.161940 6.521083 8.117821 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610395 0.000000 44 H 5.807099 4.167826 9.291367 0.000000 45 H 11.654805 9.148478 2.249660 10.009524 0.000000 46 H 8.508390 8.075636 4.798841 7.533045 4.298456 47 H 13.207269 11.061214 4.700574 11.198696 2.451503 48 H 10.550662 10.212806 6.348173 9.066619 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008846396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1627 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3040 1945. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000447 -0.000003164 -0.000002091 2 9 0.000000318 -0.000002320 -0.000000750 3 9 -0.000000137 0.000001419 -0.000000213 4 8 -0.000000197 0.000001465 0.000000584 5 7 -0.000000091 -0.000000930 0.000002963 6 7 0.000000123 -0.000000248 -0.000001365 7 7 -0.000000089 0.000000375 0.000003649 8 7 -0.000000049 -0.000001239 0.000005368 9 7 -0.000000283 0.000002434 -0.000000025 10 6 0.000000026 0.000000069 0.000000060 11 6 0.000000101 -0.000000389 -0.000001704 12 6 0.000000118 -0.000001392 0.000001314 13 6 -0.000000025 0.000000430 0.000000031 14 6 -0.000000025 0.000001087 -0.000002863 15 6 0.000000202 -0.000001036 -0.000001632 16 6 0.000000074 -0.000000792 -0.000000379 17 6 -0.000000289 0.000001990 0.000000274 18 6 0.000000184 -0.000001194 -0.000001476 19 6 0.000000059 -0.000000477 -0.000000529 20 6 -0.000000305 0.000002340 0.000000286 21 6 0.000000004 -0.000001821 0.000003898 22 6 0.000000404 -0.000002809 -0.000001852 23 6 -0.000000124 0.000001102 -0.000000135 24 6 0.000000125 -0.000000444 -0.000001148 25 6 -0.000000208 0.000000222 0.000005120 26 6 0.000000209 -0.000001349 -0.000001286 27 6 -0.000000119 0.000001223 -0.000000745 28 6 0.000000087 -0.000000629 -0.000000976 29 6 -0.000000211 0.000001974 -0.000000442 30 6 -0.000000081 0.000001066 -0.000000601 31 6 -0.000000255 0.000001799 -0.000000248 32 1 0.000000229 -0.000001353 -0.000002117 33 1 0.000000143 -0.000001491 0.000001432 34 1 0.000000253 -0.000002510 0.000000895 35 1 -0.000000159 0.000002074 -0.000002434 36 1 -0.000000080 0.000001576 -0.000002907 37 1 0.000000067 0.000000729 -0.000004099 38 1 -0.000000263 0.000001558 0.000001811 39 1 -0.000000366 0.000002945 0.000000648 40 1 0.000000217 -0.000001450 -0.000000820 41 1 -0.000000444 0.000003569 0.000000537 42 1 0.000000259 -0.000003007 0.000003388 43 1 0.000000535 -0.000003806 -0.000002020 44 1 -0.000000373 0.000001195 0.000006067 45 1 0.000000376 -0.000002653 -0.000001620 46 1 -0.000000207 0.000001936 -0.000000650 47 1 0.000000210 -0.000001340 -0.000001083 48 1 -0.000000391 0.000003269 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000018 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= -3.41D-11 DEPred=-4.16D-12 R= 8.21D+00 Trust test= 8.21D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.35138066D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74628 0.25372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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-0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.767573D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714510 2.562695 2 9 0 -3.569187 -1.142770 1.731904 3 9 0 -7.010343 -1.112178 -1.438206 4 8 0 -0.873560 0.290278 -1.258480 5 7 0 -2.130717 2.040709 0.730756 6 7 0 1.550277 -1.017722 0.229856 7 7 0 -1.823380 2.743143 -0.382133 8 7 0 -3.484789 3.761553 0.751168 9 7 0 8.660967 0.929657 -1.670679 10 6 0 -1.561303 -0.209812 -0.138801 11 6 0 -0.886713 -1.562263 0.256169 12 6 0 -1.438147 0.801590 1.025634 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805309 -2.513691 -0.940744 15 6 0 0.478424 -1.383335 0.866202 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519364 -0.242475 -1.770090 18 6 0 2.652169 -0.968556 1.055224 19 6 0 -5.304170 -1.134886 0.170771 20 6 0 -4.851003 -0.456600 -2.113593 21 6 0 -3.122150 2.659639 1.390314 22 6 0 2.404217 -1.316037 2.361010 23 6 0 -5.722417 -0.899781 -1.130731 24 6 0 3.948878 -0.565543 0.491433 25 6 0 -2.665705 3.762726 -0.326415 26 6 0 5.113804 -0.522450 1.273541 27 6 0 4.033873 -0.212338 -0.863941 28 6 0 6.325759 -0.139187 0.723653 29 6 0 5.240881 0.172554 -1.425726 30 6 0 6.396822 0.211569 -0.633214 31 6 0 7.644696 0.607332 -1.205052 32 1 0 -1.527029 -2.012007 1.020946 33 1 0 -0.380156 1.026614 1.182505 34 1 0 -1.859326 0.401274 1.947621 35 1 0 -0.152184 -2.100505 -1.710757 36 1 0 -1.796839 -2.677955 -1.370254 37 1 0 -0.403917 -3.479706 -0.623572 38 1 0 -1.072264 1.245540 -1.315170 39 1 0 -2.815624 0.095731 -2.522175 40 1 0 -5.989073 -1.482693 0.934827 41 1 0 -5.210877 -0.286106 -3.121965 42 1 0 -3.535541 2.282931 2.315556 43 1 0 3.087328 -1.361050 3.197083 44 1 0 -2.680011 4.529058 -1.089404 45 1 0 5.080887 -0.791438 2.324019 46 1 0 3.135438 -0.244055 -1.469702 47 1 0 7.219367 -0.110074 1.337861 48 1 0 5.294597 0.443737 -2.474779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075911 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336731 8.722131 3.130654 4.811925 7 N 5.930659 4.755767 6.548540 2.772488 1.351441 8 N 7.156471 5.002135 6.401261 4.786121 2.189802 9 N 9.352683 12.862705 15.805477 9.564827 11.111335 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959267 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140503 5.872912 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141223 5.201012 6.619010 25 C 7.072792 5.396003 6.623945 4.017265 2.090255 26 C 4.702403 8.717180 12.437697 6.551350 7.703732 27 C 4.977178 8.087684 11.095684 4.948856 6.754365 28 C 6.077503 9.996685 13.545182 7.479537 8.732926 29 C 6.294682 9.450820 12.318408 6.117860 7.904485 30 C 6.767070 10.331958 13.496384 7.297643 8.827519 31 C 8.191640 11.723470 14.757414 8.524322 10.067802 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270985 3.895893 7.443248 2.596929 2.072904 34 H 3.416327 2.313920 6.347230 3.356059 2.059650 35 H 4.384979 4.944197 6.934365 2.537870 5.198580 36 H 4.784388 3.888624 5.443979 3.110522 5.176052 37 H 3.821415 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453890 42 H 5.866802 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186077 6.699457 44 H 8.005953 6.396878 7.120182 4.610761 3.131548 45 H 4.433124 8.677431 12.667085 7.032769 7.909916 46 H 4.909746 7.483981 10.182903 4.049962 6.147728 47 H 6.775522 10.845028 14.532564 8.508627 9.613456 48 H 7.118558 9.938805 12.446160 6.288806 8.243850 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613556 10.717771 12.704501 0.000000 10 C 3.235824 2.974532 4.501509 10.399031 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453641 1.547259 13 C 4.676165 3.424826 4.416698 11.841534 1.535095 14 C 3.026056 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317761 4.702992 12.939798 2.577683 17 C 5.504730 3.703607 4.731826 12.237002 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444630 19 C 6.855703 5.240296 5.255675 14.236513 3.867899 20 C 6.839810 4.733160 5.278845 13.590114 3.844845 21 C 6.058154 2.198942 1.324473 12.296518 3.606686 22 C 2.315172 6.471040 7.940649 7.774611 4.816444 23 C 7.399810 5.388300 5.502413 14.509311 4.332995 24 C 2.454827 6.710401 8.605267 5.395752 5.557503 25 C 6.398174 1.323693 1.353545 11.752737 4.127464 26 C 3.746105 7.844099 9.620881 4.833157 6.830045 27 C 2.830774 6.578330 8.656250 4.833733 5.641970 28 C 4.880665 8.714302 10.557622 3.511189 7.934391 29 C 4.216428 7.589519 9.682825 3.511438 6.933404 30 C 5.073957 8.604861 10.590804 2.591975 7.984595 31 C 6.468517 9.740809 11.732065 1.163403 9.303496 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481137 2.160950 34 H 4.073041 3.303543 3.919835 11.137677 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510481 6.986907 11.066654 2.768336 37 H 3.257081 6.387255 7.988586 10.134646 3.502392 38 H 3.793043 1.917694 4.052203 9.744842 1.934180 39 H 5.279635 3.545859 4.959919 11.538311 2.710563 40 H 7.586500 6.078246 5.814403 15.074209 4.730544 41 H 7.581766 5.306427 5.862089 14.000442 4.714285 42 H 6.411708 3.228129 2.153186 12.902567 4.016871 43 H 3.359291 7.332820 8.684255 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912655 4.961054 45 H 4.111196 8.214952 9.827227 5.633539 7.107915 46 H 2.449448 5.890335 8.050128 5.652385 4.881788 47 H 5.847229 9.636935 11.397924 3.494361 8.904530 48 H 4.844671 7.767370 9.924326 3.495017 7.272364 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804723 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942848 5.583409 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688991 8.337942 6.626009 4.732209 27 C 5.223898 5.877205 7.086948 5.359086 4.123815 28 C 7.366373 7.826525 9.445901 7.698092 5.979929 29 C 6.586788 7.142427 8.357151 6.633817 5.509512 30 C 7.548998 8.030357 9.460035 7.706640 6.310262 31 C 8.923411 9.354771 10.760565 9.011838 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626193 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835301 8.594919 6.947815 4.863973 46 H 4.570996 5.313921 6.256717 4.578267 3.716737 47 H 8.305869 8.710980 10.422554 8.681293 6.876334 48 H 7.049163 7.596761 8.616394 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543887 4.997723 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276091 9.178013 25 C 4.912315 4.342184 7.250775 5.585274 5.076636 26 C 9.127106 9.158256 2.511239 10.494063 10.524941 27 C 8.141659 7.607456 2.482774 9.440379 8.975651 28 C 10.326688 10.156567 3.780616 11.685561 11.535628 29 C 9.463139 8.776829 3.762802 10.745059 10.134846 30 C 10.483383 9.991465 4.273868 11.805614 11.364485 31 C 11.830078 11.210605 5.702421 13.137783 12.573778 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893270 4.122076 4.798582 4.169403 5.116594 35 H 4.550982 3.846257 4.098336 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803170 7.102701 4.405634 5.371482 43 H 7.581469 8.341006 2.220580 8.923393 9.593665 44 H 5.798615 4.892380 7.953323 6.368242 5.533439 45 H 9.240196 9.540828 2.745885 10.611495 10.883333 46 H 7.392145 6.661578 2.670899 8.643594 8.015174 47 H 11.250884 11.180216 4.655769 12.619482 12.558919 48 H 9.811395 8.868673 4.630109 11.037429 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823632 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632883 7.947043 0.000000 26 C 8.830078 3.025596 11.106151 1.403782 9.024597 27 C 8.033591 3.778126 9.784117 1.403217 7.808611 28 C 9.876277 4.409581 12.213754 2.425957 9.857687 29 C 9.168204 4.960033 11.019566 2.426841 8.752824 30 C 10.034866 5.219181 12.180253 2.803777 9.738287 31 C 11.263786 6.624105 13.452012 4.232348 10.818174 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664019 3.871289 34 H 2.646796 4.614959 5.108078 6.065513 4.137734 35 H 6.410641 4.871331 5.727622 4.901476 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009714 4.634092 5.932930 5.355596 7.593208 38 H 3.677139 5.671145 5.124484 5.635219 3.138936 39 H 4.687766 7.285967 3.372922 7.434891 4.276761 40 H 5.058224 8.515227 2.162735 9.990027 6.336397 41 H 5.779348 9.439991 2.145526 9.850678 5.539499 42 H 1.081145 6.945168 5.175806 8.213267 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471452 44 H 3.136752 8.480559 6.223362 8.508595 1.081491 45 H 8.948271 2.727844 11.342769 2.165836 9.368826 46 H 7.467834 4.044525 8.888559 2.147345 7.142455 47 H 10.706122 5.068220 13.198764 3.408811 10.746304 48 H 9.523171 5.902198 11.179718 3.409988 8.888057 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708895 5.020617 6.821945 6.255265 7.063184 34 H 7.066272 6.558292 8.293722 7.864142 8.652207 35 H 6.255153 4.669620 7.192835 5.859454 7.028248 36 H 7.706675 6.350813 8.763925 7.593285 8.719441 37 H 6.541380 5.516109 7.632996 6.770982 7.737936 38 H 6.935030 5.329319 7.797756 6.404632 7.571090 39 H 8.812800 7.054095 9.703374 8.131136 9.404826 40 H 11.149470 10.262008 12.389701 11.594133 12.599193 41 H 11.223876 9.516802 12.161593 10.598436 11.881929 42 H 9.152438 8.580885 10.278426 9.771206 10.565870 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583570 8.222403 10.304542 9.046147 10.061696 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382988 3.251866 0.000000 34 H 10.015401 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473855 4.854832 4.877627 1.774130 38 H 8.740985 4.034335 2.601023 3.460932 3.492714 39 H 10.555323 4.319346 4.530198 4.581150 3.546232 40 H 13.958043 4.494155 6.149627 4.650795 6.438174 41 H 13.028375 5.806306 6.602088 6.116052 5.556431 42 H 11.840609 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397808 5.926899 44 H 11.045040 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844877 5.867824 7.052007 6.736328 46 H 4.596554 5.573830 4.583471 6.086232 3.783250 47 H 2.676188 8.956407 7.685633 9.113505 8.221658 48 H 2.676179 8.048934 6.776303 8.410591 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701718 43 H 6.815416 5.592397 6.667603 8.347273 9.354874 44 H 7.266355 8.338939 3.662966 4.661074 7.154618 45 H 8.031794 6.782194 7.433319 9.307392 11.178180 46 H 5.501011 4.869539 4.466265 6.052957 9.516969 47 H 9.758067 8.562482 8.810642 10.753757 13.285685 48 H 7.826455 7.161943 6.521081 8.117822 11.943942 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610393 0.000000 44 H 5.807099 4.167826 9.291370 0.000000 45 H 11.654807 9.148478 2.249660 10.009530 0.000000 46 H 8.508391 8.075630 4.798841 7.533040 4.298456 47 H 13.207272 11.061212 4.700574 11.198700 2.451503 48 H 10.550664 10.212800 6.348173 9.066614 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009192799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2528 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1285 574. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003126 -0.000002073 2 9 0.000000303 -0.000002319 -0.000000777 3 9 -0.000000127 0.000001424 -0.000000208 4 8 -0.000000187 0.000001461 0.000000600 5 7 -0.000000055 -0.000001059 0.000003064 6 7 0.000000155 -0.000000204 -0.000001368 7 7 -0.000000128 0.000000418 0.000003613 8 7 -0.000000018 -0.000001245 0.000005314 9 7 -0.000000284 0.000002434 -0.000000026 10 6 0.000000030 0.000000082 0.000000049 11 6 0.000000103 -0.000000404 -0.000001702 12 6 0.000000143 -0.000001403 0.000001307 13 6 -0.000000006 0.000000431 0.000000045 14 6 -0.000000017 0.000001097 -0.000002859 15 6 0.000000182 -0.000001087 -0.000001638 16 6 0.000000044 -0.000000812 -0.000000326 17 6 -0.000000307 0.000001998 0.000000245 18 6 0.000000188 -0.000001193 -0.000001496 19 6 0.000000077 -0.000000473 -0.000000531 20 6 -0.000000318 0.000002337 0.000000293 21 6 -0.000000010 -0.000001752 0.000003826 22 6 0.000000414 -0.000002815 -0.000001884 23 6 -0.000000127 0.000001095 -0.000000150 24 6 0.000000118 -0.000000444 -0.000001142 25 6 -0.000000251 0.000000301 0.000005145 26 6 0.000000144 -0.000001359 -0.000001300 27 6 -0.000000128 0.000001207 -0.000000688 28 6 0.000000096 -0.000000633 -0.000000926 29 6 -0.000000262 0.000001968 -0.000000483 30 6 -0.000000112 0.000001052 -0.000000582 31 6 -0.000000163 0.000001825 -0.000000284 32 1 0.000000228 -0.000001350 -0.000002116 33 1 0.000000152 -0.000001492 0.000001433 34 1 0.000000255 -0.000002518 0.000000897 35 1 -0.000000156 0.000002074 -0.000002441 36 1 -0.000000086 0.000001578 -0.000002910 37 1 0.000000067 0.000000727 -0.000004096 38 1 -0.000000268 0.000001548 0.000001825 39 1 -0.000000360 0.000002952 0.000000650 40 1 0.000000213 -0.000001451 -0.000000826 41 1 -0.000000440 0.000003570 0.000000543 42 1 0.000000262 -0.000003036 0.000003401 43 1 0.000000530 -0.000003811 -0.000002016 44 1 -0.000000365 0.000001183 0.000006078 45 1 0.000000380 -0.000002637 -0.000001622 46 1 -0.000000199 0.000001928 -0.000000652 47 1 0.000000219 -0.000001326 -0.000001087 48 1 -0.000000378 0.000003262 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 6.98D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.56244035D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56513 0.43487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.985267D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562695 2 9 0 -3.569187 -1.142771 1.731904 3 9 0 -7.010343 -1.112179 -1.438207 4 8 0 -0.873560 0.290280 -1.258479 5 7 0 -2.130719 2.040709 0.730758 6 7 0 1.550278 -1.017722 0.229855 7 7 0 -1.823382 2.743145 -0.382131 8 7 0 -3.484792 3.761551 0.751170 9 7 0 8.660969 0.929652 -1.670680 10 6 0 -1.561303 -0.209812 -0.138801 11 6 0 -0.886713 -1.562262 0.256168 12 6 0 -1.438148 0.801590 1.025634 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513690 -0.940745 15 6 0 0.478424 -1.383333 0.866202 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519363 -0.242474 -1.770090 18 6 0 2.652169 -0.968555 1.055223 19 6 0 -5.304169 -1.134887 0.170770 20 6 0 -4.851002 -0.456599 -2.113593 21 6 0 -3.122153 2.659638 1.390315 22 6 0 2.404217 -1.316034 2.361010 23 6 0 -5.722417 -0.899781 -1.130732 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665708 3.762726 -0.326413 26 6 0 5.113804 -0.522448 1.273541 27 6 0 4.033874 -0.212340 -0.863942 28 6 0 6.325760 -0.139186 0.723653 29 6 0 5.240883 0.172550 -1.425727 30 6 0 6.396823 0.211567 -0.633214 31 6 0 7.644698 0.607328 -1.205053 32 1 0 -1.527028 -2.012007 1.020946 33 1 0 -0.380157 1.026615 1.182506 34 1 0 -1.859327 0.401273 1.947621 35 1 0 -0.152184 -2.100503 -1.710758 36 1 0 -1.796838 -2.677954 -1.370255 37 1 0 -0.403916 -3.479705 -0.623573 38 1 0 -1.072264 1.245541 -1.315168 39 1 0 -2.815624 0.095733 -2.522175 40 1 0 -5.989073 -1.482695 0.934826 41 1 0 -5.210877 -0.286105 -3.121966 42 1 0 -3.535544 2.282928 2.315556 43 1 0 3.087328 -1.361045 3.197083 44 1 0 -2.680014 4.529059 -1.089401 45 1 0 5.080886 -0.791434 2.324020 46 1 0 3.135440 -0.244058 -1.469704 47 1 0 7.219368 -0.110073 1.337861 48 1 0 5.294599 0.443730 -2.474780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611006 4.273457 6.297563 0.000000 5 N 5.075909 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130654 4.811927 7 N 5.930657 4.755767 6.548540 2.772489 1.351442 8 N 7.156469 5.002134 6.401260 4.786120 2.189802 9 N 9.352683 12.862707 15.805478 9.564828 11.111340 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672584 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919235 14 C 3.916178 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959265 3.843805 6.111068 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140502 5.872911 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641549 11.141223 5.201013 6.619013 25 C 7.072790 5.396003 6.623945 4.017266 2.090255 26 C 4.702402 8.717181 12.437697 6.551350 7.703733 27 C 4.977178 8.087685 11.095684 4.948858 6.754369 28 C 6.077503 9.996685 13.545183 7.479538 8.732928 29 C 6.294682 9.450822 12.318409 6.117862 7.904490 30 C 6.767070 10.331959 13.496385 7.297645 8.827523 31 C 8.191640 11.723471 14.757414 8.524323 10.067806 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270983 3.895893 7.443248 2.596929 2.072904 34 H 3.416325 2.313921 6.347230 3.356059 2.059650 35 H 4.384980 4.944196 6.934364 2.537870 5.198580 36 H 4.784388 3.888623 5.443978 3.110523 5.176051 37 H 3.821416 4.585681 7.064961 3.851812 5.940625 38 H 5.208248 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866800 3.475226 6.139358 4.881653 2.131617 43 H 2.446111 6.819354 11.113541 6.186076 6.699456 44 H 8.005951 6.396879 7.120181 4.610761 3.131548 45 H 4.433123 8.677431 12.667085 7.032768 7.909916 46 H 4.909747 7.483983 10.182904 4.049964 6.147733 47 H 6.775522 10.845029 14.532564 8.508627 9.613457 48 H 7.118558 9.938807 12.446161 6.288809 8.243856 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961692 2.254286 0.000000 9 N 7.613556 10.717776 12.704508 0.000000 10 C 3.235825 2.974533 4.501509 10.399033 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609080 10.453644 1.547259 13 C 4.676166 3.424827 4.416697 11.841535 1.535095 14 C 3.026055 5.383571 7.029998 10.099495 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702991 12.939799 2.577683 17 C 5.504730 3.703607 4.731825 12.237004 2.548759 18 C 1.377612 5.989429 7.754266 6.865815 4.444630 19 C 6.855703 5.240297 5.255673 14.236514 3.867899 20 C 6.839810 4.733160 5.278844 13.590115 3.844845 21 C 6.058156 2.198942 1.324472 12.296524 3.606686 22 C 2.315172 6.471039 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502412 14.509312 4.332995 24 C 2.454827 6.710404 8.605270 5.395752 5.557503 25 C 6.398175 1.323693 1.353545 11.752743 4.127464 26 C 3.746104 7.844100 9.620883 4.833157 6.830045 27 C 2.830774 6.578334 8.656255 4.833733 5.641972 28 C 4.880665 8.714304 10.557625 3.511189 7.934392 29 C 4.216428 7.589525 9.682831 3.511438 6.933406 30 C 5.073957 8.604865 10.590809 2.591975 7.984597 31 C 6.468517 9.740814 11.732071 1.163403 9.303498 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968743 2.734495 4.159890 9.481141 2.160950 34 H 4.073042 3.303544 3.919835 11.137680 2.194402 35 H 2.799423 5.293305 7.178513 9.319609 2.833969 36 H 4.064469 5.510481 6.986907 11.066653 2.768336 37 H 3.257080 6.387255 7.988586 10.134643 3.502392 38 H 3.793044 1.917694 4.052203 9.744845 1.934180 39 H 5.279635 3.545859 4.959919 11.538312 2.710563 40 H 7.586501 6.078246 5.814402 15.074210 4.730544 41 H 7.581766 5.306427 5.862088 14.000443 4.714285 42 H 6.411710 3.228129 2.153186 12.902572 4.016870 43 H 3.359291 7.332818 8.684253 7.746476 5.836372 44 H 7.099478 2.103222 2.150451 11.912662 4.961054 45 H 4.111196 8.214951 9.827227 5.633539 7.107915 46 H 2.449448 5.890340 8.050134 5.652385 4.881790 47 H 5.847229 9.636937 11.397926 3.494361 8.904531 48 H 4.844671 7.767377 9.924334 3.495017 7.272367 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914970 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829557 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583411 7.054605 5.333732 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688992 8.337942 6.626009 4.732208 27 C 5.223898 5.877208 7.086949 5.359085 4.123815 28 C 7.366373 7.826526 9.445902 7.698091 5.979929 29 C 6.586788 7.142431 8.357153 6.633816 5.509512 30 C 7.548998 8.030360 9.460036 7.706639 6.310262 31 C 8.923411 9.354774 10.760566 9.011837 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034028 42 H 5.103221 2.873557 3.943597 6.408216 5.626192 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835301 8.594918 6.947815 4.863973 46 H 4.570996 5.313925 6.256719 4.578266 3.716737 47 H 8.305869 8.710981 10.422554 8.681292 6.876334 48 H 7.049163 7.596766 8.616396 6.950429 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827801 4.543886 4.997722 22 C 6.662683 7.301186 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809833 1.470284 9.276091 9.178014 25 C 4.912314 4.342184 7.250776 5.585274 5.076636 26 C 9.127106 9.158257 2.511239 10.494063 10.524941 27 C 8.141661 7.607457 2.482774 9.440380 8.975652 28 C 10.326688 10.156568 3.780616 11.685561 11.535629 29 C 9.463140 8.776830 3.762802 10.745060 10.134848 30 C 10.483384 9.991466 4.273868 11.805615 11.364486 31 C 11.830079 11.210606 5.702421 13.137784 12.573779 32 H 2.737821 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893270 4.122076 4.798583 4.169403 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296962 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803168 7.102702 4.405633 5.371481 43 H 7.581469 8.341006 2.220580 8.923393 9.593664 44 H 5.798615 4.892380 7.953324 6.368242 5.533439 45 H 9.240195 9.540828 2.745885 10.611495 10.883333 46 H 7.392147 6.661579 2.670899 8.643595 8.015175 47 H 11.250884 11.180216 4.655769 12.619482 12.558919 48 H 9.811397 8.868675 4.630109 11.037430 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078042 8.854812 0.000000 24 C 7.823635 2.538608 9.812089 0.000000 25 C 2.091004 7.662909 5.632883 7.947045 0.000000 26 C 8.830079 3.025596 11.106151 1.403782 9.024599 27 C 8.033596 3.778126 9.784118 1.403217 7.808616 28 C 9.876280 4.409581 12.213754 2.425957 9.857690 29 C 9.168210 4.960033 11.019567 2.426841 8.752830 30 C 10.034871 5.219180 12.180254 2.803777 9.738292 31 C 11.263791 6.624105 13.452013 4.232348 10.818180 32 H 4.950264 4.211275 4.844383 5.688426 6.038171 33 H 3.198201 3.824868 6.132031 4.664021 3.871289 34 H 2.646796 4.614959 5.108078 6.065515 4.137734 35 H 6.410640 4.871331 5.727622 4.901475 6.527762 36 H 6.153624 5.781524 4.316183 6.398548 6.582318 37 H 7.009713 4.634093 5.932930 5.355595 7.593208 38 H 3.677139 5.671144 5.124484 5.635220 3.138936 39 H 4.687765 7.285967 3.372922 7.434891 4.276761 40 H 5.058223 8.515227 2.162735 9.990027 6.336396 41 H 5.779346 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945168 5.175804 8.213269 3.150622 43 H 7.614983 1.080595 9.826207 2.948836 8.471451 44 H 3.136752 8.480558 6.223362 8.508597 1.081491 45 H 8.948271 2.727844 11.342769 2.165836 9.368825 46 H 7.467839 4.044525 8.888560 2.147345 7.142461 47 H 10.706125 5.068220 13.198764 3.408811 10.746306 48 H 9.523178 5.902198 11.179719 3.409988 8.888065 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708896 5.020621 6.821947 6.255269 7.063187 34 H 7.066273 6.558295 8.293723 7.864145 8.652209 35 H 6.255152 4.669618 7.192835 5.859452 7.028247 36 H 7.706675 6.350812 8.763925 7.593284 8.719440 37 H 6.541380 5.516106 7.632995 6.770980 7.737934 38 H 6.935031 5.329322 7.797758 6.404636 7.571092 39 H 8.812800 7.054096 9.703375 8.131137 9.404827 40 H 11.149470 10.262009 12.389702 11.594134 12.599194 41 H 11.223876 9.516803 12.161593 10.598437 11.881930 42 H 9.152440 8.580890 10.278429 9.771211 10.565875 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583571 8.222408 10.304545 9.046154 10.061701 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382991 3.251866 0.000000 34 H 10.015404 2.606351 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527013 1.776029 37 H 9.045559 2.473855 4.854832 4.877627 1.774130 38 H 8.740988 4.034335 2.601022 3.460932 3.492714 39 H 10.555324 4.319346 4.530198 4.581150 3.546232 40 H 13.958044 4.494155 6.149627 4.650795 6.438173 41 H 13.028376 5.806307 6.602088 6.116052 5.556431 42 H 11.840614 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143112 4.667215 5.397807 5.926899 44 H 11.045046 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867824 7.052006 6.736328 46 H 4.596554 5.573830 4.583475 6.086235 3.783248 47 H 2.676188 8.956407 7.685634 9.113506 8.221658 48 H 2.676179 8.048934 6.776308 8.410594 6.060058 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712195 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357774 4.701716 43 H 6.815416 5.592398 6.667602 8.347272 9.354874 44 H 7.266356 8.338940 3.662966 4.661074 7.154618 45 H 8.031794 6.782194 7.433319 9.307392 11.178180 46 H 5.501009 4.869536 4.466269 6.052959 9.516970 47 H 9.758067 8.562482 8.810642 10.753757 13.285685 48 H 7.826453 7.161940 6.521085 8.117824 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807099 4.167826 9.291368 0.000000 45 H 11.654806 9.148478 2.249660 10.009529 0.000000 46 H 8.508393 8.075635 4.798841 7.533047 4.298456 47 H 13.207272 11.061215 4.700574 11.198702 2.451503 48 H 10.550665 10.212806 6.348173 9.066623 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008773773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 1 cycles NFock= 1 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 0.000000493 -0.000003156 -0.000002200 2 9 0.000000295 -0.000002306 -0.000000750 3 9 -0.000000260 0.000001415 -0.000000229 4 8 -0.000000241 0.000001512 0.000000637 5 7 0.000000139 -0.000000967 0.000002729 6 7 -0.000000131 -0.000000204 -0.000001377 7 7 -0.000000413 0.000000154 0.000004051 8 7 -0.000000187 -0.000000793 0.000005206 9 7 -0.000000282 0.000002510 -0.000000021 10 6 -0.000000123 0.000000060 0.000000166 11 6 0.000000125 -0.000000335 -0.000001617 12 6 0.000000069 -0.000001250 0.000001332 13 6 -0.000000156 0.000000379 -0.000000098 14 6 -0.000000029 0.000001092 -0.000002847 15 6 0.000000179 -0.000001090 -0.000001684 16 6 0.000000261 -0.000000708 -0.000000602 17 6 -0.000000111 0.000001946 0.000000559 18 6 0.000000224 -0.000001213 -0.000001394 19 6 0.000000086 -0.000000476 -0.000000402 20 6 -0.000000236 0.000002361 0.000000216 21 6 0.000000344 -0.000002126 0.000003851 22 6 0.000000402 -0.000002873 -0.000001776 23 6 -0.000000124 0.000001097 -0.000000140 24 6 0.000000077 -0.000000452 -0.000001210 25 6 -0.000000103 0.000000186 0.000005015 26 6 0.000000385 -0.000001382 -0.000001245 27 6 -0.000000086 0.000001286 -0.000000861 28 6 0.000000176 -0.000000568 -0.000001248 29 6 -0.000000026 0.000002031 -0.000000315 30 6 -0.000000020 0.000001080 -0.000000576 31 6 -0.000000511 0.000001670 -0.000000132 32 1 0.000000282 -0.000001343 -0.000002161 33 1 0.000000074 -0.000001507 0.000001437 34 1 0.000000300 -0.000002476 0.000000851 35 1 -0.000000158 0.000002054 -0.000002450 36 1 -0.000000059 0.000001576 -0.000002909 37 1 0.000000068 0.000000715 -0.000004110 38 1 -0.000000211 0.000001520 0.000001753 39 1 -0.000000417 0.000002920 0.000000652 40 1 0.000000182 -0.000001447 -0.000000814 41 1 -0.000000470 0.000003563 0.000000514 42 1 0.000000189 -0.000003025 0.000003523 43 1 0.000000561 -0.000003817 -0.000002003 44 1 -0.000000399 0.000001218 0.000006070 45 1 0.000000361 -0.000002688 -0.000001574 46 1 -0.000000241 0.000001936 -0.000000640 47 1 0.000000145 -0.000001359 -0.000001093 48 1 -0.000000426 0.000003279 -0.000000083 ------------------------------------------------------------------- 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 0.000000350 RMS 0.000000088 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 Trust test= 0.00D+00 RLast= 4.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.80259438D-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: 0.09581 0.90419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-6.624513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714515 2.562694 2 9 0 -3.569186 -1.142769 1.731905 3 9 0 -7.010345 -1.112176 -1.438203 4 8 0 -0.873560 0.290275 -1.258481 5 7 0 -2.130715 2.040708 0.730755 6 7 0 1.550276 -1.017723 0.229855 7 7 0 -1.823378 2.743142 -0.382136 8 7 0 -3.484784 3.761554 0.751167 9 7 0 8.660965 0.929664 -1.670676 10 6 0 -1.561303 -0.209814 -0.138802 11 6 0 -0.886714 -1.562265 0.256168 12 6 0 -1.438145 0.801589 1.025632 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805310 -2.513694 -0.940745 15 6 0 0.478423 -1.383337 0.866202 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519365 -0.242476 -1.770090 18 6 0 2.652168 -0.968558 1.055223 19 6 0 -5.304170 -1.134884 0.170773 20 6 0 -4.851004 -0.456600 -2.113592 21 6 0 -3.122146 2.659640 1.390312 22 6 0 2.404217 -1.316040 2.361009 23 6 0 -5.722418 -0.899779 -1.130729 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665701 3.762726 -0.326417 26 6 0 5.113803 -0.522449 1.273542 27 6 0 4.033872 -0.212337 -0.863941 28 6 0 6.325758 -0.139185 0.723654 29 6 0 5.240880 0.172557 -1.425725 30 6 0 6.396820 0.211573 -0.633212 31 6 0 7.644695 0.607337 -1.205050 32 1 0 -1.527030 -2.012008 1.020946 33 1 0 -0.380154 1.026612 1.182502 34 1 0 -1.859324 0.401273 1.947619 35 1 0 -0.152185 -2.100508 -1.710758 36 1 0 -1.796840 -2.677957 -1.370255 37 1 0 -0.403920 -3.479708 -0.623572 38 1 0 -1.072263 1.245537 -1.315172 39 1 0 -2.815625 0.095730 -2.522175 40 1 0 -5.989074 -1.482690 0.934830 41 1 0 -5.210879 -0.286106 -3.121964 42 1 0 -3.535537 2.282932 2.315555 43 1 0 3.087328 -1.361054 3.197082 44 1 0 -2.680007 4.529058 -1.089407 45 1 0 5.080885 -0.791439 2.324020 46 1 0 3.135437 -0.244054 -1.469702 47 1 0 7.219366 -0.110072 1.337862 48 1 0 5.294596 0.443740 -2.474777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611008 4.273457 6.297563 0.000000 5 N 5.075912 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130653 4.811923 7 N 5.930661 4.755767 6.548540 2.772488 1.351442 8 N 7.156472 5.002135 6.401262 4.786121 2.189802 9 N 9.352683 12.862703 15.805477 9.564825 11.111329 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672587 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081851 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260471 9.980078 4.400982 5.660117 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140504 5.872912 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641547 11.141223 5.201012 6.619007 25 C 7.072794 5.396003 6.623946 4.017266 2.090255 26 C 4.702402 8.717178 12.437696 6.551349 7.703728 27 C 4.977178 8.087683 11.095684 4.948855 6.754361 28 C 6.077503 9.996683 13.545182 7.479537 8.732921 29 C 6.294682 9.450819 12.318409 6.117859 7.904480 30 C 6.767070 10.331956 13.496385 7.297642 8.827514 31 C 8.191640 11.723468 14.757414 8.524321 10.067796 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270986 3.895893 7.443248 2.596929 2.072904 34 H 3.416328 2.313920 6.347230 3.356059 2.059650 35 H 4.384978 4.944198 6.934367 2.537869 5.198580 36 H 4.784387 3.888626 5.443980 3.110521 5.176052 37 H 3.821414 4.585682 7.064962 3.851811 5.940625 38 H 5.208250 4.606876 6.390208 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475228 6.139361 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186078 6.699457 44 H 8.005954 6.396879 7.120182 4.610761 3.131548 45 H 4.433123 8.677429 12.667085 7.032769 7.909913 46 H 4.909746 7.483980 10.182903 4.049961 6.147723 47 H 6.775521 10.845026 14.532564 8.508626 9.613451 48 H 7.118558 9.938804 12.446161 6.288805 8.243844 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613556 10.717765 12.704493 0.000000 10 C 3.235823 2.974533 4.501509 10.399029 0.000000 11 C 2.497227 4.452112 5.944580 10.053885 1.562112 12 C 3.588011 2.428959 3.609080 10.453636 1.547259 13 C 4.676165 3.424826 4.416699 11.841533 1.535095 14 C 3.026057 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887174 6.495394 8.873540 2.558842 16 C 5.525230 4.317761 4.702993 12.939796 2.577683 17 C 5.504730 3.703607 4.731827 12.237002 2.548759 18 C 1.377612 5.989426 7.754262 6.865815 4.444629 19 C 6.855702 5.240296 5.255675 14.236512 3.867899 20 C 6.839810 4.733160 5.278846 13.590114 3.844845 21 C 6.058151 2.198942 1.324473 12.296510 3.606687 22 C 2.315172 6.471040 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502414 14.509311 4.332995 24 C 2.454827 6.710398 8.605262 5.395752 5.557502 25 C 6.398171 1.323693 1.353545 11.752729 4.127465 26 C 3.746104 7.844095 9.620876 4.833157 6.830044 27 C 2.830774 6.578325 8.656244 4.833733 5.641969 28 C 4.880665 8.714298 10.557615 3.511189 7.934390 29 C 4.216428 7.589514 9.682818 3.511438 6.933403 30 C 5.073957 8.604856 10.590797 2.591975 7.984594 31 C 6.468517 9.740803 11.732057 1.163403 9.303495 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968738 2.734495 4.159890 9.481131 2.160950 34 H 4.073038 3.303544 3.919835 11.137672 2.194401 35 H 2.799424 5.293304 7.178514 9.319612 2.833969 36 H 4.064470 5.510480 6.986908 11.066656 2.768336 37 H 3.257083 6.387255 7.988587 10.134650 3.502392 38 H 3.793042 1.917694 4.052203 9.744839 1.934180 39 H 5.279635 3.545859 4.959920 11.538311 2.710563 40 H 7.586500 6.078246 5.814404 15.074208 4.730544 41 H 7.581767 5.306427 5.862090 14.000443 4.714285 42 H 6.411705 3.228129 2.153186 12.902559 4.016871 43 H 3.359291 7.332820 8.684254 7.746476 5.836372 44 H 7.099474 2.103222 2.150451 11.912647 4.961054 45 H 4.111196 8.214949 9.827222 5.633539 7.107914 46 H 2.449448 5.890330 8.050123 5.652385 4.881786 47 H 5.847229 9.636931 11.397917 3.494361 8.904529 48 H 4.844671 7.767364 9.924319 3.495017 7.272363 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438904 4.407591 2.451919 4.834908 5.829557 20 C 4.749090 4.804724 2.442775 4.687734 6.175825 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532381 24 C 4.942848 5.583406 7.054604 5.333734 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174340 6.688988 8.337941 6.626010 4.732208 27 C 5.223898 5.877202 7.086947 5.359088 4.123815 28 C 7.366373 7.826521 9.445900 7.698093 5.979929 29 C 6.586788 7.142423 8.357151 6.633819 5.509512 30 C 7.548998 8.030353 9.460034 7.706642 6.310262 31 C 8.923411 9.354766 10.760564 9.011840 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239831 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633717 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982586 45 H 6.362580 6.835299 8.594918 6.947816 4.863973 46 H 4.570996 5.313917 6.256717 4.578269 3.716737 47 H 8.305869 8.710976 10.422553 8.681294 6.876334 48 H 7.049164 7.596757 8.616394 6.950433 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309084 6.827797 4.543888 4.997724 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809833 1.470284 9.276090 9.178014 25 C 4.912315 4.342185 7.250773 5.585274 5.076637 26 C 9.127105 9.158256 2.511239 10.494062 10.524941 27 C 8.141659 7.607456 2.482774 9.440379 8.975651 28 C 10.326687 10.156567 3.780616 11.685560 11.535628 29 C 9.463138 8.776829 3.762801 10.745059 10.134847 30 C 10.483382 9.991465 4.273868 11.805614 11.364486 31 C 11.830077 11.210605 5.702421 13.137782 12.573778 32 H 2.737820 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798580 4.169403 5.116593 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803170 7.102698 4.405635 5.371483 43 H 7.581469 8.341007 2.220580 8.923392 9.593665 44 H 5.798615 4.892381 7.953321 6.368243 5.533440 45 H 9.240194 9.540828 2.745885 10.611494 10.883333 46 H 7.392145 6.661578 2.670899 8.643594 8.015174 47 H 11.250882 11.180216 4.655769 12.619480 12.558919 48 H 9.811395 8.868674 4.630109 11.037428 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823628 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632884 7.947039 0.000000 26 C 8.830073 3.025596 11.106151 1.403782 9.024593 27 C 8.033586 3.778126 9.784117 1.403217 7.808606 28 C 9.876271 4.409581 12.213754 2.425957 9.857681 29 C 9.168198 4.960033 11.019566 2.426841 8.752817 30 C 10.034860 5.219180 12.180253 2.803777 9.738280 31 C 11.263779 6.624105 13.452012 4.232348 10.818167 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824868 6.132031 4.664015 3.871289 34 H 2.646796 4.614958 5.108078 6.065510 4.137734 35 H 6.410641 4.871331 5.727624 4.901477 6.527761 36 H 6.153626 5.781524 4.316185 6.398550 6.582317 37 H 7.009714 4.634092 5.932931 5.355599 7.593208 38 H 3.677139 5.671146 5.124484 5.635218 3.138936 39 H 4.687766 7.285968 3.372922 7.434891 4.276762 40 H 5.058225 8.515226 2.162735 9.990026 6.336397 41 H 5.779348 9.439992 2.145526 9.850678 5.539499 42 H 1.081145 6.945167 5.175807 8.213262 3.150622 43 H 7.614983 1.080595 9.826207 2.948836 8.471452 44 H 3.136753 8.480559 6.223363 8.508591 1.081491 45 H 8.948267 2.727844 11.342768 2.165836 9.368822 46 H 7.467829 4.044525 8.888559 2.147345 7.142450 47 H 10.706116 5.068220 13.198763 3.408811 10.746299 48 H 9.523165 5.902198 11.179718 3.409988 8.888050 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708891 5.020612 6.821940 6.255260 7.063178 34 H 7.066268 6.558288 8.293717 7.864138 8.652202 35 H 6.255153 4.669621 7.192836 5.859455 7.028250 36 H 7.706676 6.350814 8.763927 7.593287 8.719443 37 H 6.541382 5.516112 7.632999 6.770986 7.737940 38 H 6.935029 5.329317 7.797755 6.404630 7.571087 39 H 8.812800 7.054095 9.703374 8.131136 9.404826 40 H 11.149469 10.262008 12.389700 11.594133 12.599193 41 H 11.223876 9.516803 12.161594 10.598437 11.881930 42 H 9.152433 8.580880 10.278420 9.771200 10.565864 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583566 8.222398 10.304537 9.046141 10.061689 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382982 3.251867 0.000000 34 H 10.015396 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266357 4.749417 0.000000 36 H 9.998151 2.496823 4.716714 4.527013 1.776029 37 H 9.045565 2.473855 4.854832 4.877627 1.774130 38 H 8.740983 4.034335 2.601022 3.460932 3.492714 39 H 10.555323 4.319345 4.530198 4.581150 3.546233 40 H 13.958042 4.494155 6.149627 4.650795 6.438175 41 H 13.028376 5.806306 6.602088 6.116052 5.556433 42 H 11.840602 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397807 5.926898 44 H 11.045032 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867821 7.052003 6.736328 46 H 4.596554 5.573831 4.583466 6.086228 3.783251 47 H 2.676188 8.956407 7.685629 9.113500 8.221659 48 H 2.676179 8.048935 6.776298 8.410586 6.060061 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931217 6.132752 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357776 4.701718 43 H 6.815416 5.592397 6.667604 8.347273 9.354873 44 H 7.266355 8.338940 3.662966 4.661075 7.154618 45 H 8.031794 6.782196 7.433318 9.307392 11.178178 46 H 5.501012 4.869542 4.466263 6.052958 9.516969 47 H 9.758068 8.562485 8.810640 10.753757 13.285684 48 H 7.826457 7.161947 6.521078 8.117822 11.943942 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610391 0.000000 44 H 5.807100 4.167826 9.291370 0.000000 45 H 11.654807 9.148473 2.249660 10.009526 0.000000 46 H 8.508392 8.075625 4.798841 7.533035 4.298456 47 H 13.207272 11.061206 4.700573 11.198694 2.451503 48 H 10.550665 10.212793 6.348173 9.066607 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009917869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2547 2112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000475 -0.000003145 -0.000002121 2 9 0.000000307 -0.000002325 -0.000000744 3 9 -0.000000207 0.000001406 -0.000000229 4 8 -0.000000222 0.000001506 0.000000622 5 7 0.000000101 -0.000001029 0.000002823 6 7 -0.000000005 -0.000000270 -0.000001359 7 7 -0.000000253 0.000000312 0.000003924 8 7 -0.000000138 -0.000000978 0.000005190 9 7 -0.000000310 0.000002417 -0.000000011 10 6 -0.000000069 0.000000072 0.000000119 11 6 0.000000120 -0.000000375 -0.000001654 12 6 0.000000094 -0.000001309 0.000001321 13 6 -0.000000098 0.000000400 -0.000000029 14 6 -0.000000031 0.000001098 -0.000002846 15 6 0.000000194 -0.000001040 -0.000001692 16 6 0.000000195 -0.000000733 -0.000000532 17 6 -0.000000195 0.000001977 0.000000441 18 6 0.000000209 -0.000001208 -0.000001437 19 6 0.000000067 -0.000000495 -0.000000468 20 6 -0.000000251 0.000002363 0.000000247 21 6 0.000000180 -0.000001974 0.000003825 22 6 0.000000401 -0.000002810 -0.000001825 23 6 -0.000000127 0.000001096 -0.000000127 24 6 0.000000074 -0.000000443 -0.000001188 25 6 -0.000000192 0.000000216 0.000005120 26 6 0.000000273 -0.000001339 -0.000001261 27 6 -0.000000118 0.000001232 -0.000000773 28 6 0.000000135 -0.000000607 -0.000001031 29 6 -0.000000197 0.000001973 -0.000000436 30 6 -0.000000117 0.000001040 -0.000000538 31 6 -0.000000198 0.000001823 -0.000000275 32 1 0.000000260 -0.000001349 -0.000002146 33 1 0.000000097 -0.000001496 0.000001436 34 1 0.000000281 -0.000002491 0.000000870 35 1 -0.000000157 0.000002065 -0.000002448 36 1 -0.000000068 0.000001574 -0.000002910 37 1 0.000000072 0.000000717 -0.000004109 38 1 -0.000000234 0.000001532 0.000001778 39 1 -0.000000401 0.000002939 0.000000655 40 1 0.000000199 -0.000001457 -0.000000816 41 1 -0.000000460 0.000003570 0.000000523 42 1 0.000000204 -0.000003047 0.000003494 43 1 0.000000537 -0.000003808 -0.000002013 44 1 -0.000000383 0.000001198 0.000006082 45 1 0.000000373 -0.000002650 -0.000001592 46 1 -0.000000213 0.000001927 -0.000000649 47 1 0.000000187 -0.000001337 -0.000001089 48 1 -0.000000391 0.000003260 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000022 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 1.36D-12 DEPred=-6.62D-12 R=-2.06D-01 Trust test=-2.06D-01 RLast= 9.72D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.89981961D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98433 0.01567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 0.00000 0.00000 0.00000 0.00000 -3.11819 D90 0.02375 -0.00000 -0.00000 0.00000 0.00000 0.02375 D91 0.02248 -0.00000 -0.00000 0.00000 0.00000 0.02249 D92 -3.11876 -0.00000 -0.00000 0.00000 0.00000 -3.11876 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-6.783090D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714504 2.562697 2 9 0 -3.569189 -1.142774 1.731902 3 9 0 -7.010341 -1.112182 -1.438213 4 8 0 -0.873559 0.290281 -1.258476 5 7 0 -2.130721 2.040709 0.730759 6 7 0 1.550278 -1.017721 0.229857 7 7 0 -1.823383 2.743145 -0.382129 8 7 0 -3.484795 3.761552 0.751169 9 7 0 8.660969 0.929648 -1.670684 10 6 0 -1.561304 -0.209811 -0.138798 11 6 0 -0.886713 -1.562261 0.256171 12 6 0 -1.438150 0.801591 1.025637 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805307 -2.513689 -0.940742 15 6 0 0.478424 -1.383332 0.866204 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519362 -0.242474 -1.770090 18 6 0 2.652169 -0.968554 1.055224 19 6 0 -5.304169 -1.134889 0.170767 20 6 0 -4.851000 -0.456599 -2.113596 21 6 0 -3.122156 2.659638 1.390315 22 6 0 2.404218 -1.316031 2.361011 23 6 0 -5.722415 -0.899783 -1.130736 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665708 3.762727 -0.326412 26 6 0 5.113806 -0.522449 1.273540 27 6 0 4.033873 -0.212339 -0.863943 28 6 0 6.325761 -0.139189 0.723650 29 6 0 5.240882 0.172550 -1.425729 30 6 0 6.396823 0.211565 -0.633217 31 6 0 7.644698 0.607325 -1.205057 32 1 0 -1.527028 -2.012006 1.020949 33 1 0 -0.380160 1.026616 1.182510 34 1 0 -1.859331 0.401273 1.947623 35 1 0 -0.152184 -2.100502 -1.710756 36 1 0 -1.796838 -2.677954 -1.370251 37 1 0 -0.403915 -3.479703 -0.623570 38 1 0 -1.072263 1.245543 -1.315165 39 1 0 -2.815621 0.095735 -2.522174 40 1 0 -5.989074 -1.482698 0.934821 41 1 0 -5.210873 -0.286105 -3.121968 42 1 0 -3.535549 2.282928 2.315556 43 1 0 3.087329 -1.361043 3.197084 44 1 0 -2.680014 4.529060 -1.089400 45 1 0 5.080888 -0.791436 2.324019 46 1 0 3.135439 -0.244056 -1.469703 47 1 0 7.219369 -0.110077 1.337858 48 1 0 5.294598 0.443731 -2.474782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075908 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336733 8.722131 3.130653 4.811928 7 N 5.930656 4.755768 6.548541 2.772488 1.351441 8 N 7.156469 5.002136 6.401261 4.786120 2.189802 9 N 9.352683 12.862709 15.805475 9.564827 11.111344 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672584 2.969965 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420111 2.919235 14 C 3.916178 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484741 17 C 6.259411 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400981 5.660122 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843807 6.111069 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140500 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641551 11.141222 5.201011 6.619015 25 C 7.072789 5.396005 6.623946 4.017265 2.090255 26 C 4.702403 8.717184 12.437697 6.551348 7.703737 27 C 4.977178 8.087687 11.095682 4.948856 6.754371 28 C 6.077503 9.996689 13.545182 7.479537 8.732931 29 C 6.294682 9.450823 12.318407 6.117861 7.904492 30 C 6.767070 10.331961 13.496383 7.297643 8.827526 31 C 8.191640 11.723474 14.757412 8.524322 10.067810 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347230 3.356059 2.059650 35 H 4.384980 4.944195 6.934361 2.537870 5.198580 36 H 4.784388 3.888620 5.443976 3.110524 5.176051 37 H 3.821417 4.585679 7.064960 3.851812 5.940625 38 H 5.208246 4.606877 6.390209 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851439 40 H 6.938236 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866802 3.475228 6.139359 4.881653 2.131617 43 H 2.446111 6.819357 11.113543 6.186074 6.699457 44 H 8.005949 6.396880 7.120183 4.610760 3.131548 45 H 4.433123 8.677435 12.667086 7.032767 7.909920 46 H 4.909747 7.483983 10.182901 4.049962 6.147734 47 H 6.775522 10.845033 14.532565 8.508626 9.613462 48 H 7.118558 9.938808 12.446158 6.288808 8.243858 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613556 10.717778 12.704512 0.000000 10 C 3.235825 2.974533 4.501509 10.399033 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453648 1.547259 13 C 4.676165 3.424827 4.416697 11.841535 1.535095 14 C 3.026054 5.383571 7.029998 10.099494 2.553918 15 C 1.299030 4.887173 6.495396 8.873540 2.558842 16 C 5.525231 4.317762 4.702993 12.939800 2.577683 17 C 5.504729 3.703607 4.731825 12.237001 2.548759 18 C 1.377612 5.989429 7.754268 6.865815 4.444630 19 C 6.855703 5.240298 5.255675 14.236514 3.867899 20 C 6.839809 4.733161 5.278844 13.590112 3.844845 21 C 6.058157 2.198941 1.324473 12.296529 3.606686 22 C 2.315172 6.471038 7.940649 7.774611 4.816444 23 C 7.399809 5.388301 5.502413 14.509311 4.332995 24 C 2.454827 6.710404 8.605272 5.395752 5.557504 25 C 6.398176 1.323693 1.353545 11.752745 4.127464 26 C 3.746105 7.844101 9.620887 4.833157 6.830046 27 C 2.830775 6.578334 8.656256 4.833733 5.641972 28 C 4.880665 8.714306 10.557629 3.511189 7.934393 29 C 4.216428 7.589525 9.682833 3.511438 6.933406 30 C 5.073957 8.604866 10.590812 2.591975 7.984597 31 C 6.468517 9.740816 11.732075 1.163403 9.303499 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734494 4.159890 9.481146 2.160950 34 H 4.073045 3.303543 3.919835 11.137685 2.194402 35 H 2.799423 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986907 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134641 3.502392 38 H 3.793043 1.917694 4.052203 9.744844 1.934180 39 H 5.279634 3.545858 4.959917 11.538309 2.710563 40 H 7.586501 6.078248 5.814405 15.074210 4.730544 41 H 7.581765 5.306427 5.862087 14.000439 4.714285 42 H 6.411712 3.228129 2.153186 12.902578 4.016870 43 H 3.359291 7.332817 8.684255 7.746476 5.836372 44 H 7.099478 2.103222 2.150451 11.912663 4.961054 45 H 4.111196 8.214953 9.827232 5.633539 7.107916 46 H 2.449448 5.890339 8.050134 5.652385 4.881790 47 H 5.847229 9.636939 11.397932 3.494361 8.904532 48 H 4.844671 7.767377 9.924335 3.495017 7.272367 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909982 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585994 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583414 7.054605 5.333731 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174340 6.688996 8.337943 6.626008 4.732209 27 C 5.223898 5.877211 7.086948 5.359084 4.123815 28 C 7.366373 7.826530 9.445902 7.698090 5.979929 29 C 6.586788 7.142434 8.357152 6.633815 5.509512 30 C 7.548998 8.030363 9.460036 7.706638 6.310262 31 C 8.923411 9.354778 10.760565 9.011836 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748222 36 H 2.172176 4.239832 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608218 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626194 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982585 45 H 6.362580 6.835305 8.594919 6.947814 4.863973 46 H 4.570996 5.313927 6.256717 4.578265 3.716737 47 H 8.305869 8.710985 10.422555 8.681291 6.876334 48 H 7.049163 7.596768 8.616395 6.950428 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827803 4.543887 4.997722 22 C 6.662685 7.301186 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809832 1.470284 9.276092 9.178012 25 C 4.912316 4.342184 7.250776 5.585275 5.076636 26 C 9.127108 9.158256 2.511239 10.494065 10.524940 27 C 8.141661 7.607455 2.482774 9.440380 8.975649 28 C 10.326690 10.156566 3.780616 11.685563 11.535627 29 C 9.463140 8.776827 3.762802 10.745059 10.134844 30 C 10.483385 9.991464 4.273868 11.805615 11.364484 31 C 11.830079 11.210604 5.702421 13.137784 12.573776 32 H 2.737821 3.858826 4.307628 3.969753 4.826329 33 H 4.140020 4.492552 3.632069 5.471891 5.749143 34 H 2.893271 4.122075 4.798587 4.169404 5.116593 35 H 4.550980 3.846255 4.098335 5.569155 4.994353 36 H 3.348033 3.009739 5.347770 4.130032 3.849011 37 H 4.528144 4.636828 4.296961 5.490138 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715223 4.803167 7.102706 4.405634 5.371480 43 H 7.581471 8.341006 2.220580 8.923396 9.593665 44 H 5.798616 4.892379 7.953323 6.368244 5.533440 45 H 9.240198 9.540827 2.745885 10.611497 10.883333 46 H 7.392146 6.661576 2.670899 8.643593 8.015171 47 H 11.250886 11.180215 4.655769 12.619484 12.558918 48 H 9.811396 8.868672 4.630109 11.037428 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078043 8.854814 0.000000 24 C 7.823638 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632884 7.947046 0.000000 26 C 8.830084 3.025596 11.106151 1.403782 9.024601 27 C 8.033598 3.778126 9.784116 1.403217 7.808616 28 C 9.876285 4.409581 12.213754 2.425958 9.857692 29 C 9.168212 4.960033 11.019564 2.426841 8.752830 30 C 10.034875 5.219181 12.180253 2.803777 9.738293 31 C 11.263796 6.624105 13.452011 4.232348 10.818182 32 H 4.950265 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824868 6.132031 4.664025 3.871289 34 H 2.646796 4.614962 5.108078 6.065519 4.137734 35 H 6.410640 4.871331 5.727619 4.901474 6.527761 36 H 6.153624 5.781524 4.316181 6.398547 6.582318 37 H 7.009713 4.634092 5.932929 5.355593 7.593208 38 H 3.677139 5.671142 5.124485 5.635219 3.138935 39 H 4.687764 7.285966 3.372922 7.434889 4.276759 40 H 5.058225 8.515230 2.162735 9.990029 6.336399 41 H 5.779346 9.439991 2.145526 9.850676 5.539498 42 H 1.081145 6.945171 5.175805 8.213274 3.150622 43 H 7.614985 1.080595 9.826209 2.948837 8.471450 44 H 3.136752 8.480557 6.223363 8.508597 1.081491 45 H 8.948277 2.727844 11.342770 2.165836 9.368828 46 H 7.467840 4.044525 8.888557 2.147345 7.142460 47 H 10.706130 5.068220 13.198764 3.408811 10.746309 48 H 9.523180 5.902198 11.179716 3.409988 8.888065 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708901 5.020624 6.821952 6.255274 7.063191 34 H 7.066278 6.558298 8.293728 7.864149 8.652214 35 H 6.255151 4.669618 7.192833 5.859451 7.028246 36 H 7.706674 6.350811 8.763924 7.593283 8.719439 37 H 6.541377 5.516105 7.632992 6.770978 7.737932 38 H 6.935030 5.329320 7.797757 6.404634 7.571091 39 H 8.812798 7.054092 9.703372 8.131134 9.404824 40 H 11.149473 10.262009 12.389704 11.594134 12.599195 41 H 11.223874 9.516799 12.161591 10.598433 11.881927 42 H 9.152446 8.580893 10.278436 9.771215 10.565880 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583572 8.222407 10.304546 9.046153 10.061702 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382996 3.251865 0.000000 34 H 10.015409 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045557 2.473856 4.854833 4.877628 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492714 39 H 10.555321 4.319347 4.530198 4.581149 3.546231 40 H 13.958044 4.494156 6.149628 4.650795 6.438170 41 H 13.028372 5.806308 6.602088 6.116051 5.556428 42 H 11.840620 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397810 5.926899 44 H 11.045047 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867828 7.052012 6.736327 46 H 4.596554 5.573830 4.583478 6.086238 3.783247 47 H 2.676188 8.956407 7.685639 9.113511 8.221657 48 H 2.676179 8.048934 6.776312 8.410598 6.060057 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931211 6.132749 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187038 4.508445 5.357773 4.701718 43 H 6.815416 5.592397 6.667600 8.347271 9.354877 44 H 7.266356 8.338940 3.662966 4.661073 7.154620 45 H 8.031793 6.782192 7.433318 9.307390 11.178183 46 H 5.501009 4.869535 4.466267 6.052955 9.516969 47 H 9.758065 8.562479 8.810642 10.753755 13.285688 48 H 7.826452 7.161938 6.521084 8.117820 11.943942 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807099 4.167826 9.291367 0.000000 45 H 11.654806 9.148485 2.249660 10.009531 0.000000 46 H 8.508388 8.075637 4.798841 7.533044 4.298456 47 H 13.207270 11.061222 4.700574 11.198703 2.451503 48 H 10.550660 10.212809 6.348173 9.066621 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008043912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2489 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000464 -0.000003141 -0.000002168 2 9 0.000000311 -0.000002323 -0.000000720 3 9 -0.000000252 0.000001409 -0.000000228 4 8 -0.000000219 0.000001514 0.000000603 5 7 0.000000069 -0.000000888 0.000002743 6 7 -0.000000021 -0.000000240 -0.000001377 7 7 -0.000000319 0.000000222 0.000003992 8 7 -0.000000171 -0.000000903 0.000005257 9 7 -0.000000406 0.000002412 0.000000037 10 6 -0.000000127 0.000000042 0.000000161 11 6 0.000000101 -0.000000322 -0.000001649 12 6 0.000000071 -0.000001261 0.000001318 13 6 -0.000000160 0.000000398 -0.000000115 14 6 -0.000000026 0.000001089 -0.000002861 15 6 0.000000216 -0.000001095 -0.000001657 16 6 0.000000237 -0.000000698 -0.000000614 17 6 -0.000000109 0.000001955 0.000000569 18 6 0.000000202 -0.000001203 -0.000001413 19 6 0.000000094 -0.000000496 -0.000000393 20 6 -0.000000247 0.000002367 0.000000215 21 6 0.000000264 -0.000002152 0.000003886 22 6 0.000000417 -0.000002838 -0.000001809 23 6 -0.000000114 0.000001104 -0.000000145 24 6 0.000000096 -0.000000443 -0.000001192 25 6 -0.000000107 0.000000181 0.000005025 26 6 0.000000248 -0.000001357 -0.000001258 27 6 -0.000000143 0.000001226 -0.000000780 28 6 0.000000098 -0.000000644 -0.000000882 29 6 -0.000000329 0.000001963 -0.000000491 30 6 -0.000000247 0.000001009 -0.000000489 31 6 0.000000164 0.000001921 -0.000000444 32 1 0.000000273 -0.000001353 -0.000002149 33 1 0.000000091 -0.000001510 0.000001437 34 1 0.000000298 -0.000002488 0.000000850 35 1 -0.000000161 0.000002061 -0.000002436 36 1 -0.000000061 0.000001575 -0.000002907 37 1 0.000000069 0.000000716 -0.000004106 38 1 -0.000000230 0.000001518 0.000001791 39 1 -0.000000416 0.000002926 0.000000643 40 1 0.000000186 -0.000001452 -0.000000819 41 1 -0.000000474 0.000003567 0.000000513 42 1 0.000000202 -0.000003008 0.000003480 43 1 0.000000546 -0.000003809 -0.000002015 44 1 -0.000000394 0.000001221 0.000006068 45 1 0.000000372 -0.000002652 -0.000001601 46 1 -0.000000203 0.000001927 -0.000000638 47 1 0.000000218 -0.000001326 -0.000001089 48 1 -0.000000371 0.000003280 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000045 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= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.35211537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930389D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10532 A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 0.00000 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D121 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.101865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714547 2.562698 2 9 0 -3.569183 -1.142739 1.731921 3 9 0 -7.010355 -1.112166 -1.438172 4 8 0 -0.873558 0.290239 -1.258499 5 7 0 -2.130688 2.040711 0.730718 6 7 0 1.550269 -1.017733 0.229865 7 7 0 -1.823353 2.743123 -0.382187 8 7 0 -3.484736 3.761574 0.751115 9 7 0 8.660934 0.929752 -1.670653 10 6 0 -1.561300 -0.209829 -0.138809 11 6 0 -0.886720 -1.562279 0.256177 12 6 0 -1.438129 0.801589 1.025610 13 6 0 -3.038211 -0.457611 -0.476235 14 6 0 -0.805321 -2.513722 -0.940725 15 6 0 0.478418 -1.383354 0.866210 16 6 0 -3.968980 -0.907479 0.461868 17 6 0 -3.519369 -0.242501 -1.770088 18 6 0 2.652163 -0.968575 1.055230 19 6 0 -5.304173 -1.134863 0.170797 20 6 0 -4.851011 -0.456619 -2.113581 21 6 0 -3.122106 2.659666 1.390275 22 6 0 2.404216 -1.316071 2.361013 23 6 0 -5.722425 -0.899776 -1.130707 24 6 0 3.948868 -0.565546 0.491442 25 6 0 -2.665664 3.762717 -0.326477 26 6 0 5.113814 -0.522546 1.273525 27 6 0 4.033838 -0.212228 -0.863905 28 6 0 6.325763 -0.139258 0.723641 29 6 0 5.240840 0.172689 -1.425685 30 6 0 6.396800 0.211615 -0.633197 31 6 0 7.644669 0.607404 -1.205031 32 1 0 -1.527038 -2.012011 1.020960 33 1 0 -0.380135 1.026605 1.182473 34 1 0 -1.859308 0.401291 1.947605 35 1 0 -0.152192 -2.100550 -1.710741 36 1 0 -1.796852 -2.677983 -1.370235 37 1 0 -0.403938 -3.479737 -0.623541 38 1 0 -1.072254 1.245502 -1.315202 39 1 0 -2.815630 0.095687 -2.522181 40 1 0 -5.989077 -1.482652 0.934862 41 1 0 -5.210890 -0.286139 -3.121954 42 1 0 -3.535492 2.282979 2.315528 43 1 0 3.087328 -1.361085 3.197085 44 1 0 -2.679968 4.529037 -1.089479 45 1 0 5.080918 -0.791632 2.323979 46 1 0 3.135387 -0.243876 -1.469647 47 1 0 7.219388 -0.110218 1.337829 48 1 0 5.294536 0.443961 -2.474716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678899 0.000000 4 O 4.611023 4.273456 6.297563 0.000000 5 N 5.075937 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336721 8.722130 3.130648 4.811900 7 N 5.930687 4.755764 6.548537 2.772485 1.351441 8 N 7.156497 5.002139 6.401274 4.786122 2.189802 9 N 9.352683 12.862678 15.805467 9.564800 11.111252 10 C 3.861524 2.898542 5.674042 1.405974 2.478953 11 C 2.833195 3.090217 6.369641 2.392957 3.841117 12 C 3.672610 2.969963 6.386109 2.407773 1.449835 13 C 5.017662 2.372190 4.139045 2.420111 2.919237 14 C 3.916166 4.081858 6.380773 2.822735 5.029233 15 C 1.749953 4.146134 7.839990 3.023763 4.306973 16 C 5.229513 1.352117 3.591937 3.738425 3.484741 17 C 6.259416 3.616210 3.612959 2.746971 3.659989 18 C 2.538000 6.260462 9.980076 4.400984 5.660103 19 C 6.536699 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661207 21 C 5.959291 3.843811 6.111081 4.205490 1.342025 22 C 1.711993 6.008935 10.154286 5.140515 5.872921 23 C 7.497789 3.590282 1.341047 4.994394 5.001194 24 C 3.979127 7.641534 11.141220 5.201005 6.618975 25 C 7.072820 5.396003 6.623949 4.017264 2.090255 26 C 4.702403 8.717179 12.437702 6.551366 7.703748 27 C 4.977177 8.087650 11.095669 4.948809 6.754253 28 C 6.077503 9.996678 13.545185 7.479544 8.732920 29 C 6.294681 9.450785 12.318392 6.117813 7.904366 30 C 6.767069 10.331935 13.496377 7.297623 8.827452 31 C 8.191640 11.723445 14.757405 8.524297 10.067725 32 H 2.767163 2.330548 6.076497 3.305045 4.107698 33 H 3.271015 3.895892 7.443248 2.596929 2.072904 34 H 3.416349 2.313919 6.347230 3.356059 2.059650 35 H 4.384968 4.944204 6.934378 2.537866 5.198577 36 H 4.784379 3.888638 5.443989 3.110514 5.176052 37 H 3.821395 4.585688 7.064967 3.851809 5.940625 38 H 5.208271 4.606876 6.390208 0.977354 2.436889 39 H 6.469728 4.494322 4.497744 2.325163 3.851444 40 H 6.938230 2.570356 2.609897 5.841447 5.229046 41 H 8.360966 5.195101 2.599138 4.755746 5.453893 42 H 5.866824 3.475237 6.139377 4.881657 2.131617 43 H 2.446112 6.819349 11.113540 6.186091 6.699468 44 H 8.005981 6.396878 7.120184 4.610758 3.131548 45 H 4.433124 8.677445 12.667099 7.032807 7.909987 46 H 4.909744 7.483933 10.182878 4.049878 6.147560 47 H 6.775523 10.845030 14.532572 8.508646 9.613480 48 H 7.118557 9.938759 12.446136 6.288736 8.243687 6 7 8 9 10 6 N 0.000000 7 N 5.089201 0.000000 8 N 6.961663 2.254286 0.000000 9 N 7.613555 10.717684 12.704388 0.000000 10 C 3.235814 2.974530 4.501512 10.399003 0.000000 11 C 2.497226 4.452109 5.944583 10.053884 1.562112 12 C 3.587989 2.428959 3.609080 10.453580 1.547259 13 C 4.676159 3.424824 4.416706 11.841512 1.535095 14 C 3.026065 5.383565 7.030002 10.099519 2.553918 15 C 1.299030 4.887173 6.495392 8.873539 2.558842 16 C 5.525223 4.317758 4.703000 12.939775 2.577683 17 C 5.504727 3.703605 4.731837 12.236986 2.548759 18 C 1.377612 5.989417 7.754245 6.865815 4.444625 19 C 6.855698 5.240293 5.255684 14.236495 3.867899 20 C 6.839809 4.733158 5.278858 13.590102 3.844845 21 C 6.058127 2.198941 1.324473 12.296418 3.606690 22 C 2.315172 6.471054 7.940655 7.774611 4.816451 23 C 7.399808 5.388297 5.502425 14.509298 4.332995 24 C 2.454826 6.710369 8.605223 5.395752 5.557491 25 C 6.398149 1.323693 1.353545 11.752630 4.127464 26 C 3.746103 7.844123 9.620897 4.833158 6.830054 27 C 2.830774 6.578209 8.656116 4.833734 5.641927 28 C 4.880664 8.714303 10.557611 3.511189 7.934392 29 C 4.216428 7.589391 9.682677 3.511438 6.933360 30 C 5.073956 8.604793 10.590717 2.591976 7.984573 31 C 6.468516 9.740730 11.731962 1.163403 9.303471 32 H 3.329301 4.966681 6.102432 10.940454 2.143384 33 H 2.968710 2.734497 4.159889 9.481067 2.160950 34 H 4.073018 3.303543 3.919835 11.137619 2.194401 35 H 2.799432 5.293297 7.178515 9.319631 2.833969 36 H 4.064476 5.510474 6.986914 11.066674 2.768335 37 H 3.257099 6.387251 7.988590 10.134690 3.502392 38 H 3.793032 1.917690 4.052203 9.744794 1.934181 39 H 5.279634 3.545858 4.959929 11.538296 2.710562 40 H 7.586495 6.078243 5.814412 15.074190 4.730544 41 H 7.581767 5.306425 5.862102 14.000434 4.714285 42 H 6.411681 3.228129 2.153186 12.902468 4.016876 43 H 3.359291 7.332837 8.684263 7.746476 5.836379 44 H 7.099453 2.103222 2.150451 11.912543 4.961053 45 H 4.111194 8.215034 9.827309 5.633539 7.107945 46 H 2.449448 5.890148 8.049934 5.652386 4.881718 47 H 5.847228 9.636969 11.397950 3.494361 8.904542 48 H 4.844671 7.767186 9.924120 3.495017 7.272304 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070691 0.000000 15 C 1.505907 2.910763 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815236 4.491025 17 C 3.574689 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457000 5.914966 4.280831 2.221021 19 C 4.438904 4.407591 2.451919 4.834915 5.829555 20 C 4.749089 4.804724 2.442775 4.687737 6.175825 21 C 4.909984 2.534010 3.634324 6.129029 5.439157 22 C 3.914232 4.586000 6.197333 4.757832 2.438782 23 C 5.074091 5.089159 2.798008 5.178690 6.532380 24 C 4.942847 5.583380 7.054596 5.333742 3.585148 25 C 5.644441 3.478974 4.239385 6.575095 6.147341 26 C 6.174338 6.689003 8.337949 6.625998 4.732208 27 C 5.223898 5.877117 7.086916 5.359126 4.123814 28 C 7.366371 7.826519 9.445902 7.698088 5.979929 29 C 6.586787 7.142338 8.357118 6.633856 5.509511 30 C 7.548997 8.030307 9.460018 7.706659 6.310261 31 C 8.923410 9.354714 10.760545 9.011860 7.720641 32 H 1.094147 2.815008 2.634653 2.149604 2.107371 33 H 2.795885 1.092972 3.466926 4.150020 2.577797 34 H 2.768115 1.089819 2.828873 4.236819 3.133582 35 H 2.167495 4.190902 3.542931 1.090969 2.748221 36 H 2.172176 4.239832 2.696342 1.092975 3.443051 37 H 2.164169 4.703084 4.011775 1.093114 2.718958 38 H 3.222932 2.410461 2.733028 3.787248 3.751536 39 H 3.766805 3.870740 2.131098 3.653951 4.951718 40 H 5.147912 5.092850 3.427756 5.608231 6.468622 41 H 5.633716 5.711319 3.427793 5.397122 7.034029 42 H 5.103227 2.873558 3.943610 6.408226 5.626188 43 H 4.947977 5.465549 7.199429 5.796789 3.498555 44 H 6.490814 4.462021 5.036970 7.289505 6.982585 45 H 6.362578 6.835355 8.594942 6.947783 4.863972 46 H 4.570996 5.313789 6.256666 4.578334 3.716735 47 H 8.305867 8.710997 10.422564 8.681278 6.876334 48 H 7.049163 7.596641 8.616347 6.950487 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647958 6.826229 0.000000 19 C 1.385340 2.783679 8.007069 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782017 4.309093 6.827779 4.543897 4.997735 22 C 6.662681 7.301191 1.373790 8.015557 8.567320 23 C 2.368739 2.386268 8.655448 1.387124 1.386286 24 C 7.925283 7.809829 1.470284 9.276083 9.178011 25 C 4.912316 4.342188 7.250760 5.585276 5.076641 26 C 9.127109 9.158267 2.511239 10.494066 10.524951 27 C 8.141630 7.607431 2.482774 9.440356 8.975631 28 C 10.326685 10.156573 3.780616 11.685559 11.535634 29 C 9.463107 8.776802 3.762801 10.745034 10.134826 30 C 10.483365 9.991454 4.273868 11.805600 11.364477 31 C 11.830057 11.210591 5.702421 13.137767 12.573768 32 H 2.737819 3.858820 4.307628 3.969750 4.826322 33 H 4.140019 4.492553 3.632047 5.471891 5.749144 34 H 2.893269 4.122076 4.798566 4.169402 5.116594 35 H 4.550991 3.846264 4.098337 5.569169 4.994366 36 H 3.348048 3.009737 5.347774 4.130049 3.849015 37 H 4.528151 4.636827 4.296971 5.490147 5.579957 38 H 4.022974 2.899904 4.938863 5.077742 4.220619 39 H 3.352776 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657354 1.083441 3.411882 41 H 3.843460 2.165800 8.929848 3.401653 1.084155 42 H 3.715237 4.803183 7.102677 4.405650 5.371498 43 H 7.581468 8.341012 2.220580 8.923390 9.593668 44 H 5.798615 4.892382 7.953310 6.368243 5.533442 45 H 9.240212 9.540852 2.745885 10.611509 10.883354 46 H 7.392101 6.661535 2.670898 8.643558 8.015141 47 H 11.250889 11.180230 4.655769 12.619487 12.558932 48 H 9.811353 8.868633 4.630109 11.037394 10.191840 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078054 8.854812 0.000000 24 C 7.823590 2.538609 9.812084 0.000000 25 C 2.091004 7.662922 5.632887 7.947005 0.000000 26 C 8.830089 3.025597 11.106157 1.403782 9.024620 27 C 8.033469 3.778125 9.784098 1.403217 7.808478 28 C 9.876265 4.409582 12.213756 2.425957 9.857683 29 C 9.168072 4.960033 11.019545 2.426841 8.752677 30 C 10.034788 5.219181 12.180243 2.803777 9.738206 31 C 11.263695 6.624105 13.452000 4.232348 10.818078 32 H 4.950272 4.211275 4.844379 5.688427 6.038173 33 H 3.198198 3.824878 6.132031 4.663983 3.871289 34 H 2.646797 4.614962 5.108077 6.065484 4.137734 35 H 6.410643 4.871325 5.727634 4.901484 6.527758 36 H 6.153634 5.781520 4.316193 6.398557 6.582316 37 H 7.009718 4.634085 5.932935 5.355616 7.593207 38 H 3.677140 5.671160 5.124484 5.635204 3.138934 39 H 4.687775 7.285975 3.372922 7.434890 4.276765 40 H 5.058233 8.515222 2.162735 9.990018 6.336398 41 H 5.779360 9.439996 2.145526 9.850678 5.539504 42 H 1.081145 6.945168 5.175823 8.213223 3.150622 43 H 7.614989 1.080595 9.826207 2.948837 8.471467 44 H 3.136753 8.480572 6.223364 8.508558 1.081491 45 H 8.948343 2.727845 11.342785 2.165835 9.368913 46 H 7.467659 4.044523 8.888528 2.147345 7.142256 47 H 10.706143 5.068221 13.198772 3.408811 10.746338 48 H 9.522991 5.902198 11.179688 3.409988 8.887849 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789006 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452766 1.428572 32 H 6.810523 6.141276 8.078496 7.520848 8.394520 33 H 5.708908 5.020510 6.821938 6.255159 7.063124 34 H 7.066278 6.558213 8.293713 7.864060 8.652158 35 H 6.255139 4.669661 7.192829 5.859493 7.028265 36 H 7.706665 6.350847 8.763921 7.593320 8.719457 37 H 6.541363 5.516180 7.632993 6.771054 7.737972 38 H 6.935052 5.329242 7.797763 6.404553 7.571052 39 H 8.812813 7.054069 9.703382 8.131109 9.404816 40 H 11.149470 10.261986 12.389698 11.594109 12.599178 41 H 11.223887 9.516787 12.161601 10.598420 11.881925 42 H 9.152444 8.580769 10.278409 9.771080 10.565792 43 H 2.917169 4.325204 4.254203 5.325418 5.300665 44 H 9.583596 8.222266 10.304542 9.045994 10.061613 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393645 1.084037 3.872978 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794722 0.000000 33 H 8.382922 3.251870 0.000000 34 H 10.015346 2.606357 1.778875 0.000000 35 H 8.269208 3.059450 4.266350 4.749415 0.000000 36 H 9.998168 2.496824 4.716712 4.527017 1.776029 37 H 9.045602 2.473855 4.854829 4.877629 1.774130 38 H 8.740941 4.034336 2.601024 3.460932 3.492710 39 H 10.555311 4.319341 4.530199 4.581150 3.546236 40 H 13.958026 4.494154 6.149627 4.650793 6.438186 41 H 13.028369 5.806301 6.602089 6.116052 5.556440 42 H 11.840519 4.914950 3.580303 2.546706 6.846378 43 H 6.634977 5.143112 4.667229 5.397812 5.926893 44 H 11.044939 6.969111 4.766343 5.189957 7.122292 45 H 4.580833 6.844872 5.867888 7.052053 6.736295 46 H 4.596555 5.573835 4.583313 6.086118 3.783325 47 H 2.676188 8.956405 7.685652 9.113516 8.221642 48 H 2.676179 8.048939 6.776164 8.410483 6.060119 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990213 4.822128 0.000000 39 H 3.171456 4.712191 2.412101 0.000000 40 H 4.931231 6.132760 6.056463 4.951067 0.000000 41 H 4.521625 6.288714 4.768498 2.498557 4.300578 42 H 6.420192 7.187047 4.508448 5.357787 4.701733 43 H 6.815412 5.592389 6.667620 8.347281 9.354868 44 H 7.266351 8.338937 3.662963 4.661077 7.154618 45 H 8.031765 6.782140 7.433376 9.307420 11.178190 46 H 5.501068 4.869653 4.466133 6.052911 9.516936 47 H 9.758053 8.562460 8.810669 10.753774 13.285687 48 H 7.826506 7.162043 6.520963 8.117779 11.943910 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485523 7.610393 0.000000 44 H 5.807103 4.167826 9.291387 0.000000 45 H 11.654828 9.148542 2.249664 10.009623 0.000000 46 H 8.508363 8.075468 4.798838 7.532834 4.298456 47 H 13.207286 11.061226 4.700576 11.198739 2.451504 48 H 10.550637 10.212631 6.348171 9.066391 4.959818 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478953 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741270 0.0622987 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3019159055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000003274 -0.000001879 2 9 0.000000318 -0.000002327 -0.000000802 3 9 0.000000034 0.000001443 -0.000000185 4 8 -0.000000146 0.000001384 0.000000553 5 7 -0.000000240 -0.000001142 0.000003206 6 7 0.000000353 -0.000000163 -0.000001392 7 7 0.000000060 0.000000643 0.000003452 8 7 0.000000014 -0.000001479 0.000005438 9 7 -0.000000082 0.000002474 -0.000000122 10 6 0.000000171 0.000000193 -0.000000088 11 6 0.000000117 -0.000000492 -0.000001716 12 6 0.000000158 -0.000001567 0.000001366 13 6 0.000000210 0.000000437 0.000000332 14 6 0.000000005 0.000001139 -0.000002825 15 6 0.000000138 -0.000000973 -0.000001669 16 6 -0.000000154 -0.000000881 -0.000000148 17 6 -0.000000517 0.000002029 -0.000000109 18 6 0.000000326 -0.000001265 -0.000001603 19 6 0.000000055 -0.000000469 -0.000000629 20 6 -0.000000337 0.000002336 0.000000324 21 6 -0.000000169 -0.000001507 0.000003880 22 6 0.000000280 -0.000002681 -0.000001994 23 6 -0.000000215 0.000001064 -0.000000099 24 6 0.000000069 -0.000000443 -0.000001152 25 6 -0.000000325 0.000000358 0.000005085 26 6 0.000000004 -0.000001362 -0.000001319 27 6 -0.000000096 0.000001175 -0.000000533 28 6 0.000000166 -0.000000608 -0.000000960 29 6 -0.000000211 0.000001980 -0.000000522 30 6 -0.000000017 0.000001083 -0.000000649 31 6 -0.000000570 0.000001714 -0.000000092 32 1 0.000000155 -0.000001322 -0.000002109 33 1 0.000000215 -0.000001507 0.000001427 34 1 0.000000244 -0.000002531 0.000000923 35 1 -0.000000148 0.000002076 -0.000002460 36 1 -0.000000114 0.000001577 -0.000002910 37 1 0.000000066 0.000000733 -0.000004077 38 1 -0.000000335 0.000001523 0.000001886 39 1 -0.000000322 0.000002981 0.000000620 40 1 0.000000242 -0.000001442 -0.000000844 41 1 -0.000000409 0.000003569 0.000000570 42 1 0.000000344 -0.000003040 0.000003280 43 1 0.000000437 -0.000003829 -0.000002021 44 1 -0.000000347 0.000001157 0.000006088 45 1 0.000000455 -0.000002575 -0.000001678 46 1 -0.000000208 0.000001904 -0.000000666 47 1 0.000000209 -0.000001325 -0.000001085 48 1 -0.000000379 0.000003233 -0.000000091 ------------------------------------------------------------------- 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 0.000000423 RMS 0.000000083 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -2.73D-12 DEPred=-1.10D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.14088086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15631 0.84369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 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 0.000313 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.089947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714542 2.562689 2 9 0 -3.569183 -1.142756 1.731912 3 9 0 -7.010353 -1.112164 -1.438184 4 8 0 -0.873561 0.290259 -1.258492 5 7 0 -2.130699 2.040707 0.730741 6 7 0 1.550272 -1.017729 0.229856 7 7 0 -1.823365 2.743133 -0.382156 8 7 0 -3.484755 3.761563 0.751153 9 7 0 8.660951 0.929709 -1.670660 10 6 0 -1.561302 -0.209822 -0.138807 11 6 0 -0.886718 -1.562274 0.256166 12 6 0 -1.438135 0.801586 1.025621 13 6 0 -3.038212 -0.457605 -0.476237 14 6 0 -0.805316 -2.513706 -0.940744 15 6 0 0.478420 -1.383350 0.866200 16 6 0 -3.968980 -0.907485 0.461861 17 6 0 -3.519369 -0.242485 -1.770088 18 6 0 2.652164 -0.968569 1.055223 19 6 0 -5.304172 -1.134871 0.170786 20 6 0 -4.851011 -0.456603 -2.113584 21 6 0 -3.122121 2.659651 1.390302 22 6 0 2.404215 -1.316064 2.361006 23 6 0 -5.722424 -0.899772 -1.130716 24 6 0 3.948872 -0.565545 0.491437 25 6 0 -2.665681 3.762722 -0.326437 26 6 0 5.113800 -0.522465 1.273542 27 6 0 4.033862 -0.212313 -0.863932 28 6 0 6.325753 -0.139189 0.723657 29 6 0 5.240868 0.172592 -1.425712 30 6 0 6.396811 0.211594 -0.633203 31 6 0 7.644683 0.607372 -1.205037 32 1 0 -1.527035 -2.012013 1.020945 33 1 0 -0.380142 1.026604 1.182486 34 1 0 -1.859312 0.401277 1.947612 35 1 0 -0.152189 -2.100526 -1.710757 36 1 0 -1.796847 -2.677966 -1.370254 37 1 0 -0.403931 -3.479722 -0.623568 38 1 0 -1.072260 1.245521 -1.315187 39 1 0 -2.815631 0.095713 -2.522178 40 1 0 -5.989075 -1.482669 0.934848 41 1 0 -5.210889 -0.286114 -3.121956 42 1 0 -3.535507 2.282952 2.315550 43 1 0 3.087327 -1.361082 3.197078 44 1 0 -2.679987 4.529050 -1.089432 45 1 0 5.080887 -0.791475 2.324015 46 1 0 3.135425 -0.244020 -1.469690 47 1 0 7.219363 -0.110087 1.337863 48 1 0 5.294580 0.443796 -2.474760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753070 4.678898 0.000000 4 O 4.611017 4.273456 6.297563 0.000000 5 N 5.075925 3.634009 6.201279 2.932833 0.000000 6 N 2.562360 5.336724 8.722131 3.130652 4.811909 7 N 5.930676 4.755764 6.548538 2.772487 1.351441 8 N 7.156485 5.002136 6.401269 4.786122 2.189802 9 N 9.352683 12.862690 15.805476 9.564816 11.111289 10 C 3.861519 2.898541 5.674042 1.405974 2.478953 11 C 2.833195 3.090217 6.369641 2.392956 3.841117 12 C 3.672599 2.969963 6.386109 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420111 2.919236 14 C 3.916170 4.081856 6.380771 2.822737 5.029233 15 C 1.749953 4.146135 7.839990 3.023762 4.306973 16 C 5.229510 1.352117 3.591937 3.738425 3.484740 17 C 6.259413 3.616210 3.612959 2.746971 3.659989 18 C 2.538000 6.260464 9.980077 4.400985 5.660107 19 C 6.536697 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661206 21 C 5.959279 3.843808 6.111077 4.205490 1.342025 22 C 1.711993 6.008933 10.154285 5.140511 5.872914 23 C 7.497787 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641538 11.141222 5.201010 6.618987 25 C 7.072808 5.396002 6.623947 4.017265 2.090255 26 C 4.702403 8.717171 12.437696 6.551352 7.703717 27 C 4.977178 8.087671 11.095683 4.948843 6.754323 28 C 6.077503 9.996673 13.545182 7.479536 8.732902 29 C 6.294682 9.450805 12.318407 6.117846 7.904438 30 C 6.767070 10.331944 13.496383 7.297635 8.827481 31 C 8.191641 11.723455 14.757413 8.524312 10.067759 32 H 2.767163 2.330547 6.076497 3.305045 4.107697 33 H 3.271002 3.895892 7.443248 2.596929 2.072904 34 H 3.416338 2.313919 6.347230 3.356059 2.059650 35 H 4.384972 4.944203 6.934376 2.537867 5.198579 36 H 4.784382 3.888635 5.443987 3.110516 5.176052 37 H 3.821403 4.585686 7.064966 3.851810 5.940625 38 H 5.208263 4.606875 6.390207 0.977354 2.436890 39 H 6.469725 4.494322 4.497744 2.325164 3.851443 40 H 6.938229 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453893 42 H 5.866812 3.475233 6.139371 4.881656 2.131617 43 H 2.446111 6.819348 11.113539 6.186086 6.699461 44 H 8.005969 6.396877 7.120182 4.610760 3.131548 45 H 4.433124 8.677424 12.667085 7.032777 7.909914 46 H 4.909746 7.483966 10.182901 4.049942 6.147677 47 H 6.775522 10.845018 14.532564 8.508628 9.613437 48 H 7.118558 9.938789 12.446159 6.288787 8.243793 6 7 8 9 10 6 N 0.000000 7 N 5.089211 0.000000 8 N 6.961673 2.254286 0.000000 9 N 7.613556 10.717725 12.704439 0.000000 10 C 3.235819 2.974531 4.501511 10.399017 0.000000 11 C 2.497227 4.452110 5.944582 10.053886 1.562112 12 C 3.587997 2.428959 3.609080 10.453606 1.547259 13 C 4.676162 3.424825 4.416703 11.841525 1.535095 14 C 3.026062 5.383567 7.030001 10.099510 2.553918 15 C 1.299030 4.887173 6.495393 8.873540 2.558842 16 C 5.525226 4.317758 4.702997 12.939787 2.577683 17 C 5.504729 3.703606 4.731834 12.236998 2.548759 18 C 1.377612 5.989420 7.754250 6.865815 4.444627 19 C 6.855700 5.240294 5.255680 14.236506 3.867899 20 C 6.839810 4.733159 5.278854 13.590113 3.844845 21 C 6.058136 2.198941 1.324473 12.296462 3.606689 22 C 2.315172 6.471047 7.940648 7.774611 4.816447 23 C 7.399809 5.388298 5.502421 14.509308 4.332995 24 C 2.454827 6.710382 8.605238 5.395752 5.557496 25 C 6.398159 1.323693 1.353545 11.752680 4.127465 26 C 3.746105 7.844089 9.620860 4.833158 6.830042 27 C 2.830774 6.578288 8.656200 4.833734 5.641956 28 C 4.880665 8.714283 10.557590 3.511189 7.934385 29 C 4.216428 7.589471 9.682766 3.511438 6.933389 30 C 5.073957 8.604824 10.590754 2.591976 7.984584 31 C 6.468517 9.740767 11.732007 1.163403 9.303484 32 H 3.329300 4.966681 6.102429 10.940454 2.143384 33 H 2.968720 2.734496 4.159889 9.481097 2.160950 34 H 4.073025 3.303543 3.919835 11.137642 2.194401 35 H 2.799429 5.293301 7.178515 9.319623 2.833970 36 H 4.064474 5.510477 6.986912 11.066666 2.768335 37 H 3.257092 6.387253 7.988589 10.134672 3.502392 38 H 3.793038 1.917693 4.052204 9.744819 1.934180 39 H 5.279636 3.545859 4.959927 11.538309 2.710563 40 H 7.586497 6.078243 5.814408 15.074200 4.730544 41 H 7.581768 5.306426 5.862099 14.000444 4.714285 42 H 6.411690 3.228129 2.153186 12.902509 4.016874 43 H 3.359291 7.332830 8.684257 7.746476 5.836376 44 H 7.099463 2.103222 2.150451 11.912597 4.961053 45 H 4.111196 8.214956 9.827221 5.633539 7.107917 46 H 2.449448 5.890281 8.050070 5.652386 4.881769 47 H 5.847229 9.636922 11.397897 3.494361 8.904526 48 H 4.844671 7.767308 9.924254 3.495017 7.272345 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070691 0.000000 15 C 1.505907 2.910763 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815234 4.491025 17 C 3.574689 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457003 5.914967 4.280830 2.221021 19 C 4.438904 4.407591 2.451919 4.834914 5.829556 20 C 4.749089 4.804724 2.442775 4.687736 6.175825 21 C 4.909983 2.534010 3.634321 6.129028 5.439157 22 C 3.914231 4.585994 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178689 6.532380 24 C 4.942848 5.583389 7.054600 5.333740 3.585148 25 C 5.644441 3.478974 4.239385 6.575096 6.147342 26 C 6.174340 6.688978 8.337940 6.626013 4.732209 27 C 5.223898 5.877172 7.086939 5.359100 4.123815 28 C 7.366373 7.826506 9.445897 7.698098 5.979929 29 C 6.586788 7.142390 8.357141 6.633832 5.509512 30 C 7.548998 8.030327 9.460027 7.706652 6.310262 31 C 8.923411 9.354738 10.760556 9.011851 7.720642 32 H 1.094147 2.815007 2.634653 2.149604 2.107371 33 H 2.795885 1.092972 3.466926 4.150021 2.577798 34 H 2.768115 1.089819 2.828873 4.236819 3.133582 35 H 2.167495 4.190903 3.542930 1.090969 2.748221 36 H 2.172176 4.239832 2.696342 1.092975 3.443051 37 H 2.164168 4.703084 4.011775 1.093114 2.718958 38 H 3.222932 2.410461 2.733028 3.787249 3.751536 39 H 3.766806 3.870740 2.131098 3.653952 4.951718 40 H 5.147912 5.092850 3.427756 5.608229 6.468622 41 H 5.633716 5.711319 3.427793 5.397122 7.034028 42 H 5.103225 2.873558 3.943606 6.408223 5.626188 43 H 4.947976 5.465543 7.199426 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289507 6.982586 45 H 6.362580 6.835299 8.594919 6.947814 4.863973 46 H 4.570996 5.313880 6.256705 4.578286 3.716737 47 H 8.305869 8.710965 10.422551 8.681297 6.876334 48 H 7.049164 7.596718 8.616382 6.950450 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647959 6.826229 0.000000 19 C 1.385340 2.783679 8.007070 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782014 4.309091 6.827783 4.543893 4.997732 22 C 6.662680 7.301189 1.373790 8.015555 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925287 7.809832 1.470284 9.276086 9.178014 25 C 4.912315 4.342188 7.250764 5.585275 5.076640 26 C 9.127100 9.158258 2.511240 10.494059 10.524943 27 C 8.141650 7.607452 2.482774 9.440373 8.975649 28 C 10.326681 10.156567 3.780616 11.685556 11.535629 29 C 9.463128 8.776823 3.762802 10.745052 10.134844 30 C 10.483373 9.991462 4.273868 11.805608 11.364485 31 C 11.830068 11.210602 5.702421 13.137776 12.573777 32 H 2.737819 3.858820 4.307628 3.969750 4.826323 33 H 4.140019 4.492553 3.632051 5.471891 5.749144 34 H 2.893270 4.122076 4.798568 4.169403 5.116594 35 H 4.550990 3.846263 4.098338 5.569167 4.994365 36 H 3.348046 3.009738 5.347773 4.130046 3.849014 37 H 4.528149 4.636828 4.296969 5.490145 5.579957 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352776 1.084096 6.620218 3.867717 2.148203 40 H 2.152983 3.867064 8.657356 1.083441 3.411882 41 H 3.843460 2.165800 8.929848 3.401653 1.084155 42 H 3.715232 4.803179 7.102682 4.405644 5.371494 43 H 7.581466 8.341009 2.220580 8.923389 9.593666 44 H 5.798614 4.892382 7.953314 6.368242 5.533442 45 H 9.240193 9.540832 2.745885 10.611492 10.883337 46 H 7.392134 6.661571 2.670899 8.643586 8.015170 47 H 11.250877 11.180217 4.655769 12.619477 12.558921 48 H 9.811383 8.868666 4.630110 11.037420 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078051 8.854811 0.000000 24 C 7.823604 2.538609 9.812087 0.000000 25 C 2.091004 7.662915 5.632885 7.947019 0.000000 26 C 8.830056 3.025596 11.106150 1.403782 9.024583 27 C 8.033544 3.778126 9.784114 1.403217 7.808564 28 C 9.876246 4.409581 12.213752 2.425957 9.857661 29 C 9.168150 4.960033 11.019562 2.426841 8.752768 30 C 10.034820 5.219181 12.180251 2.803777 9.738242 31 C 11.263733 6.624105 13.452009 4.232349 10.818122 32 H 4.950269 4.211274 4.844380 5.688427 6.038172 33 H 3.198199 3.824872 6.132031 4.663994 3.871290 34 H 2.646796 4.614956 5.108078 6.065492 4.137734 35 H 6.410643 4.871328 5.727632 4.901482 6.527760 36 H 6.153631 5.781523 4.316191 6.398555 6.582317 37 H 7.009717 4.634089 5.932934 5.355610 7.593208 38 H 3.677140 5.671154 5.124484 5.635212 3.138935 39 H 4.687773 7.285972 3.372922 7.434893 4.276765 40 H 5.058229 8.515222 2.162735 9.990021 6.336397 41 H 5.779356 9.439994 2.145526 9.850680 5.539503 42 H 1.081145 6.945162 5.175817 8.213236 3.150622 43 H 7.614983 1.080595 9.826205 2.948837 8.471460 44 H 3.136753 8.480565 6.223362 8.508573 1.081491 45 H 8.948264 2.727844 11.342769 2.165836 9.368827 46 H 7.467780 4.044525 8.888555 2.147345 7.142397 47 H 10.706096 5.068220 13.198763 3.408811 10.746285 48 H 9.523107 5.902198 11.179714 3.409988 8.887987 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718369 2.452915 2.452765 1.428572 32 H 6.810525 6.141274 8.078498 7.520847 8.394520 33 H 5.708880 5.020575 6.821922 6.255220 7.063148 34 H 7.066256 6.558260 8.293700 7.864106 8.652176 35 H 6.255155 4.669634 7.192840 5.859469 7.028259 36 H 7.706678 6.350824 8.763931 7.593299 8.719451 37 H 6.541387 5.516134 7.633008 6.771010 7.737958 38 H 6.935030 5.329296 7.797750 6.404606 7.571072 39 H 8.812804 7.054092 9.703377 8.131132 9.404825 40 H 11.149464 10.262001 12.389694 11.594125 12.599186 41 H 11.223880 9.516803 12.161597 10.598437 11.881932 42 H 9.152413 8.580839 10.278392 9.771152 10.565823 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583557 8.222356 10.304518 9.046090 10.061651 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794722 0.000000 33 H 8.382949 3.251869 0.000000 34 H 10.015368 2.606356 1.778875 0.000000 35 H 8.269200 3.059450 4.266352 4.749416 0.000000 36 H 9.998161 2.496824 4.716713 4.527016 1.776029 37 H 9.045586 2.473855 4.854830 4.877628 1.774130 38 H 8.740965 4.034336 2.601024 3.460933 3.492712 39 H 10.555322 4.319342 4.530199 4.581150 3.546236 40 H 13.958035 4.494154 6.149627 4.650794 6.438184 41 H 13.028378 5.806302 6.602089 6.116052 5.556439 42 H 11.840555 4.914945 3.580304 2.546705 6.846376 43 H 6.634977 5.143112 4.667222 5.397807 5.926895 44 H 11.044987 6.969110 4.766343 5.189957 7.122295 45 H 4.580833 6.844876 5.867822 7.052000 6.736325 46 H 4.596554 5.573832 4.583420 6.086195 3.783270 47 H 2.676188 8.956408 7.685615 9.113487 8.221661 48 H 2.676180 8.048936 6.776251 8.410550 6.060079 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990214 4.822129 0.000000 39 H 3.171458 4.712192 2.412100 0.000000 40 H 4.931228 6.132758 6.056463 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420187 7.187044 4.508448 5.357784 4.701727 43 H 6.815414 5.592392 6.667615 8.347278 9.354867 44 H 7.266353 8.338939 3.662965 4.661077 7.154617 45 H 8.031792 6.782193 7.433328 9.307399 11.178175 46 H 5.501026 4.869572 4.466231 6.052951 9.516962 47 H 9.758071 8.562491 8.810640 10.753761 13.285678 48 H 7.826472 7.161977 6.521045 8.117815 11.943934 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485520 7.610388 0.000000 44 H 5.807102 4.167826 9.291380 0.000000 45 H 11.654812 9.148465 2.249661 10.009534 0.000000 46 H 8.508391 8.075579 4.798841 7.532982 4.298456 47 H 13.207276 11.061182 4.700574 11.198682 2.451503 48 H 10.550664 10.212737 6.348173 9.066540 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014053839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000461 -0.000003126 -0.000001993 2 9 0.000000301 -0.000002332 -0.000000767 3 9 -0.000000126 0.000001420 -0.000000217 4 8 -0.000000178 0.000001480 0.000000593 5 7 0.000000091 -0.000001136 0.000002906 6 7 0.000000139 -0.000000180 -0.000001363 7 7 -0.000000211 0.000000417 0.000003719 8 7 -0.000000006 -0.000001151 0.000005122 9 7 -0.000000215 0.000002456 -0.000000059 10 6 0.000000012 0.000000123 0.000000039 11 6 0.000000143 -0.000000444 -0.000001668 12 6 0.000000115 -0.000001381 0.000001318 13 6 0.000000022 0.000000418 0.000000102 14 6 -0.000000031 0.000001117 -0.000002841 15 6 0.000000207 -0.000001073 -0.000001704 16 6 0.000000064 -0.000000795 -0.000000344 17 6 -0.000000345 0.000001999 0.000000201 18 6 0.000000221 -0.000001222 -0.000001480 19 6 0.000000040 -0.000000483 -0.000000537 20 6 -0.000000285 0.000002348 0.000000287 21 6 -0.000000008 -0.000001752 0.000003871 22 6 0.000000384 -0.000002798 -0.000001923 23 6 -0.000000120 0.000001093 -0.000000131 24 6 0.000000064 -0.000000447 -0.000001168 25 6 -0.000000289 0.000000328 0.000005231 26 6 0.000000207 -0.000001357 -0.000001293 27 6 -0.000000106 0.000001225 -0.000000671 28 6 0.000000154 -0.000000608 -0.000001079 29 6 -0.000000150 0.000002007 -0.000000437 30 6 -0.000000054 0.000001059 -0.000000573 31 6 -0.000000431 0.000001739 -0.000000164 32 1 0.000000216 -0.000001345 -0.000002127 33 1 0.000000158 -0.000001498 0.000001434 34 1 0.000000256 -0.000002525 0.000000912 35 1 -0.000000149 0.000002074 -0.000002455 36 1 -0.000000098 0.000001575 -0.000002915 37 1 0.000000071 0.000000721 -0.000004091 38 1 -0.000000272 0.000001524 0.000001838 39 1 -0.000000368 0.000002953 0.000000642 40 1 0.000000216 -0.000001450 -0.000000821 41 1 -0.000000437 0.000003565 0.000000553 42 1 0.000000239 -0.000003068 0.000003458 43 1 0.000000510 -0.000003816 -0.000002026 44 1 -0.000000364 0.000001154 0.000006101 45 1 0.000000380 -0.000002656 -0.000001630 46 1 -0.000000219 0.000001940 -0.000000658 47 1 0.000000187 -0.000001352 -0.000001098 48 1 -0.000000397 0.000003265 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000033 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= 9.09D-12 DEPred=-4.09D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.78124500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61524 0.38476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92771 0.00000 0.00000 -0.00001 -0.00000 1.92770 D64 -1.24521 0.00000 0.00000 -0.00001 -0.00001 -1.24522 D65 -2.17223 0.00000 0.00000 -0.00001 -0.00000 -2.17223 D66 0.93803 -0.00000 0.00000 -0.00001 -0.00001 0.93803 D67 -0.11001 0.00000 0.00000 -0.00001 -0.00000 -0.11001 D68 3.00025 -0.00000 0.00000 -0.00001 -0.00001 3.00024 D69 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D70 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 -0.00000 0.00000 0.00000 -0.00495 D73 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D87 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 0.00000 0.00003 0.00000 0.00003 -3.11816 D90 0.02375 0.00000 0.00003 0.00000 0.00003 0.02378 D91 0.02249 0.00000 0.00003 0.00000 0.00003 0.02252 D92 -3.11875 0.00000 0.00003 0.00000 0.00003 -3.11872 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.14133 D115 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000018 0.000004 NO Predicted change in Energy=-9.330269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714520 2.562699 2 9 0 -3.569187 -1.142759 1.731910 3 9 0 -7.010345 -1.112177 -1.438197 4 8 0 -0.873558 0.290265 -1.258485 5 7 0 -2.130708 2.040711 0.730742 6 7 0 1.550275 -1.017725 0.229861 7 7 0 -1.823370 2.743138 -0.382152 8 7 0 -3.484774 3.761560 0.751145 9 7 0 8.660954 0.929688 -1.670673 10 6 0 -1.561302 -0.209818 -0.138803 11 6 0 -0.886715 -1.562267 0.256175 12 6 0 -1.438142 0.801591 1.025626 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805313 -2.513703 -0.940733 15 6 0 0.478422 -1.383339 0.866207 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519364 -0.242486 -1.770090 18 6 0 2.652167 -0.968562 1.055227 19 6 0 -5.304171 -1.134879 0.170779 20 6 0 -4.851004 -0.456609 -2.113590 21 6 0 -3.122138 2.659649 1.390296 22 6 0 2.404217 -1.316046 2.361013 23 6 0 -5.722418 -0.899781 -1.130725 24 6 0 3.948875 -0.565544 0.491437 25 6 0 -2.665691 3.762723 -0.326439 26 6 0 5.113811 -0.522495 1.273533 27 6 0 4.033857 -0.212288 -0.863925 28 6 0 6.325764 -0.139224 0.723645 29 6 0 5.240863 0.172612 -1.425710 30 6 0 6.396814 0.211584 -0.633209 31 6 0 7.644686 0.607356 -1.205047 32 1 0 -1.527032 -2.012006 1.020954 33 1 0 -0.380150 1.026612 1.182495 34 1 0 -1.859322 0.401282 1.947615 35 1 0 -0.152187 -2.100522 -1.710748 36 1 0 -1.796843 -2.677967 -1.370242 37 1 0 -0.403924 -3.479716 -0.623556 38 1 0 -1.072260 1.245526 -1.315180 39 1 0 -2.815624 0.095715 -2.522177 40 1 0 -5.989074 -1.482680 0.934838 41 1 0 -5.210879 -0.286121 -3.121963 42 1 0 -3.535530 2.282947 2.315541 43 1 0 3.087329 -1.361058 3.197085 44 1 0 -2.679995 4.529052 -1.089433 45 1 0 5.080904 -0.791527 2.324000 46 1 0 3.135415 -0.243973 -1.469677 47 1 0 7.219380 -0.110146 1.337843 48 1 0 5.294570 0.443834 -2.474752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075921 3.634011 6.201279 2.932833 0.000000 6 N 2.562361 5.336728 8.722130 3.130651 4.811917 7 N 5.930669 4.755768 6.548542 2.772488 1.351441 8 N 7.156482 5.002136 6.401265 4.786120 2.189802 9 N 9.352683 12.862696 15.805471 9.564815 11.111307 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081851 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536701 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959277 3.843807 6.111072 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140507 5.872916 23 C 7.497790 3.590282 1.341047 4.994395 5.001193 24 C 3.979127 7.641544 11.141221 5.201009 6.619000 25 C 7.072803 5.396004 6.623948 4.017265 2.090255 26 C 4.702403 8.717183 12.437700 6.551357 7.703746 27 C 4.977178 8.087671 11.095675 4.948835 6.754320 28 C 6.077504 9.996685 13.545184 7.479541 8.732931 29 C 6.294682 9.450806 12.318399 6.117839 7.904438 30 C 6.767070 10.331950 13.496380 7.297635 8.827497 31 C 8.191641 11.723462 14.757408 8.524311 10.067776 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270995 3.895893 7.443248 2.596929 2.072904 34 H 3.416337 2.313920 6.347230 3.356059 2.059650 35 H 4.384975 4.944198 6.934367 2.537869 5.198579 36 H 4.784384 3.888626 5.443980 3.110521 5.176052 37 H 3.821407 4.585682 7.064962 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866812 3.475229 6.139362 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186081 6.699462 44 H 8.005963 6.396880 7.120185 4.610760 3.131548 45 H 4.433125 8.677442 12.667093 7.032787 7.909955 46 H 4.909745 7.483960 10.182889 4.049923 6.147656 47 H 6.775523 10.845033 14.532569 8.508636 9.613475 48 H 7.118557 9.938786 12.446146 6.288775 8.243783 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961681 2.254286 0.000000 9 N 7.613555 10.717740 12.704464 0.000000 10 C 3.235821 2.974533 4.501509 10.399021 0.000000 11 C 2.497226 4.452112 5.944581 10.053884 1.562112 12 C 3.588005 2.428959 3.609080 10.453620 1.547259 13 C 4.676163 3.424827 4.416699 11.841525 1.535095 14 C 3.026059 5.383570 7.029999 10.099503 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317762 4.702994 12.939789 2.577683 17 C 5.504728 3.703608 4.731828 12.236994 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444628 19 C 6.855701 5.240298 5.255677 14.236506 3.867899 20 C 6.839809 4.733162 5.278848 13.590107 3.844845 21 C 6.058145 2.198941 1.324473 12.296486 3.606687 22 C 2.315172 6.471045 7.940653 7.774611 4.816447 23 C 7.399809 5.388302 5.502416 14.509305 4.332995 24 C 2.454826 6.710390 8.605254 5.395751 5.557499 25 C 6.398165 1.323693 1.353545 11.752699 4.127465 26 C 3.746104 7.844114 9.620898 4.833157 6.830051 27 C 2.830774 6.578280 8.656196 4.833733 5.641952 28 C 4.880664 8.714308 10.557628 3.511189 7.934394 29 C 4.216427 7.589467 9.682767 3.511438 6.933385 30 C 5.073956 8.604837 10.590776 2.591976 7.984587 31 C 6.468516 9.740780 11.732031 1.163403 9.303487 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968731 2.734495 4.159890 9.481114 2.160950 34 H 4.073034 3.303544 3.919835 11.137659 2.194401 35 H 2.799427 5.293303 7.178513 9.319616 2.833969 36 H 4.064472 5.510481 6.986909 11.066660 2.768336 37 H 3.257087 6.387254 7.988587 10.134659 3.502392 38 H 3.793039 1.917693 4.052202 9.744823 1.934180 39 H 5.279634 3.545860 4.959921 11.538303 2.710563 40 H 7.586498 6.078247 5.814406 15.074201 4.730544 41 H 7.581766 5.306429 5.862092 14.000436 4.714285 42 H 6.411700 3.228129 2.153186 12.902536 4.016871 43 H 3.359291 7.332825 8.684260 7.746476 5.836375 44 H 7.099468 2.103222 2.150451 11.912615 4.961054 45 H 4.111195 8.214993 9.827273 5.633539 7.107931 46 H 2.449447 5.890254 8.050046 5.652386 4.881756 47 H 5.847228 9.636957 11.397948 3.494361 8.904538 48 H 4.844671 7.767293 9.924242 3.495017 7.272338 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439160 22 C 3.914231 4.585997 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583401 7.054601 5.333735 3.585148 25 C 5.644442 3.478974 4.239385 6.575096 6.147342 26 C 6.174339 6.689002 8.337946 6.626002 4.732208 27 C 5.223897 5.877170 7.086933 5.359102 4.123814 28 C 7.366372 7.826529 9.445903 7.698088 5.979929 29 C 6.586787 7.142392 8.357136 6.633832 5.509511 30 C 7.548997 8.030341 9.460028 7.706646 6.310261 31 C 8.923410 9.354752 10.760556 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626192 43 H 4.947976 5.465544 7.199427 5.796791 3.498554 44 H 6.490815 4.462021 5.036971 7.289509 6.982585 45 H 6.362580 6.835331 8.594931 6.947799 4.863973 46 H 4.570995 5.313865 6.256693 4.578296 3.716735 47 H 8.305868 8.710995 10.422560 8.681283 6.876334 48 H 7.049162 7.596712 8.616373 6.950453 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309085 6.827795 4.543889 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276088 9.178012 25 C 4.912316 4.342186 7.250771 5.585276 5.076639 26 C 9.127109 9.158261 2.511239 10.494066 10.524945 27 C 8.141647 7.607444 2.482774 9.440368 8.975640 28 C 10.326689 10.156570 3.780616 11.685562 11.535630 29 C 9.463125 8.776815 3.762801 10.745047 10.134835 30 C 10.483376 9.991459 4.273867 11.805609 11.364480 31 C 11.830070 11.210598 5.702421 13.137776 12.573772 32 H 2.737820 3.858823 4.307628 3.969751 4.826326 33 H 4.140020 4.492553 3.632061 5.471891 5.749144 34 H 2.893270 4.122075 4.798579 4.169403 5.116593 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102696 4.405636 5.371484 43 H 7.581470 8.341008 2.220580 8.923393 9.593666 44 H 5.798617 4.892382 7.953319 6.368245 5.533443 45 H 9.240206 9.540839 2.745885 10.611504 10.883343 46 H 7.392125 6.661557 2.670898 8.643577 8.015156 47 H 11.250889 11.180223 4.655769 12.619486 12.558925 48 H 9.811376 8.868653 4.630109 11.037412 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823621 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632886 7.947031 0.000000 26 C 8.830092 3.025597 11.106154 1.403782 9.024614 27 C 8.033543 3.778126 9.784107 1.403217 7.808557 28 C 9.876283 4.409582 12.213755 2.425957 9.857693 29 C 9.168153 4.960033 11.019555 2.426841 8.752765 30 C 10.034841 5.219181 12.180248 2.803777 9.738259 31 C 11.263757 6.624105 13.452006 4.232348 10.818141 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664009 3.871290 34 H 2.646797 4.614962 5.108078 6.065505 4.137735 35 H 6.410641 4.871329 5.727624 4.901478 6.527761 36 H 6.153626 5.781522 4.316185 6.398551 6.582318 37 H 7.009714 4.634088 5.932931 5.355601 7.593208 38 H 3.677138 5.671149 5.124485 5.635213 3.138935 39 H 4.687767 7.285970 3.372922 7.434890 4.276763 40 H 5.058226 8.515227 2.162735 9.990024 6.336399 41 H 5.779350 9.439993 2.145526 9.850677 5.539502 42 H 1.081145 6.945172 5.175808 8.213255 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471458 44 H 3.136753 8.480564 6.223365 8.508582 1.081491 45 H 8.948313 2.727845 11.342778 2.165836 9.368871 46 H 7.467760 4.044524 8.888543 2.147345 7.142369 47 H 10.706144 5.068221 13.198769 3.408811 10.746328 48 H 9.523099 5.902198 11.179702 3.409988 8.887971 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708908 5.020575 6.821949 6.255225 7.063164 34 H 7.066281 6.558261 8.293725 7.864111 8.652191 35 H 6.255145 4.669637 7.192830 5.859469 7.028253 36 H 7.706669 6.350826 8.763921 7.593299 8.719446 37 H 6.541368 5.516137 7.632990 6.771010 7.737947 38 H 6.935042 5.329286 7.797762 6.404599 7.571075 39 H 8.812806 7.054082 9.703377 8.131122 9.404820 40 H 11.149472 10.261998 12.389702 11.594122 12.599188 41 H 11.223880 9.516793 12.161595 10.598426 11.881925 42 H 9.152452 8.580841 10.278431 9.771159 10.565847 43 H 2.917169 4.325205 4.254204 5.325419 5.300665 44 H 9.583587 8.222346 10.304549 9.046085 10.061666 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382966 3.251866 0.000000 34 H 10.015384 2.606352 1.778875 0.000000 35 H 8.269194 3.059450 4.266356 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045574 2.473855 4.854831 4.877628 1.774130 38 H 8.740968 4.034335 2.601022 3.460932 3.492713 39 H 10.555316 4.319345 4.530199 4.581150 3.546233 40 H 13.958036 4.494154 6.149627 4.650794 6.438176 41 H 13.028370 5.806305 6.602088 6.116051 5.556433 42 H 11.840581 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667221 5.397811 5.926897 44 H 11.045004 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867859 7.052034 6.736312 46 H 4.596554 5.573832 4.583405 6.086184 3.783282 47 H 2.676188 8.956406 7.685649 9.113518 8.221649 48 H 2.676179 8.048936 6.776247 8.410548 6.060083 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412101 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420179 7.187039 4.508445 5.357776 4.701720 43 H 6.815414 5.592393 6.667608 8.347275 9.354873 44 H 7.266356 8.338940 3.662965 4.661076 7.154621 45 H 8.031779 6.782166 7.433346 9.307405 11.178188 46 H 5.501035 4.869587 4.466207 6.052935 9.516953 47 H 9.758058 8.562467 8.810656 10.753764 13.285689 48 H 7.826475 7.161983 6.521030 8.117800 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807102 4.167826 9.291375 0.000000 45 H 11.654816 9.148518 2.249663 10.009577 0.000000 46 H 8.508376 8.075562 4.798840 7.532951 4.298456 47 H 13.207277 11.061233 4.700576 11.198725 2.451503 48 H 10.550648 10.212732 6.348172 9.066521 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012394417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3589 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2258 2095. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000455 -0.000003118 -0.000002183 2 9 0.000000298 -0.000002298 -0.000000818 3 9 -0.000000153 0.000001416 -0.000000208 4 8 -0.000000213 0.000001478 0.000000599 5 7 -0.000000100 -0.000000991 0.000003107 6 7 0.000000083 -0.000000271 -0.000001373 7 7 -0.000000100 0.000000356 0.000003614 8 7 -0.000000054 -0.000001204 0.000005372 9 7 -0.000000266 0.000002442 -0.000000034 10 6 0.000000007 0.000000033 0.000000099 11 6 0.000000087 -0.000000362 -0.000001677 12 6 0.000000134 -0.000001376 0.000001311 13 6 -0.000000055 0.000000437 -0.000000040 14 6 -0.000000009 0.000001083 -0.000002867 15 6 0.000000140 -0.000001097 -0.000001605 16 6 0.000000072 -0.000000821 -0.000000309 17 6 -0.000000232 0.000001990 0.000000345 18 6 0.000000171 -0.000001155 -0.000001479 19 6 0.000000130 -0.000000469 -0.000000494 20 6 -0.000000335 0.000002335 0.000000289 21 6 0.000000056 -0.000001837 0.000003810 22 6 0.000000440 -0.000002843 -0.000001829 23 6 -0.000000137 0.000001109 -0.000000182 24 6 0.000000137 -0.000000436 -0.000001142 25 6 -0.000000230 0.000000252 0.000005125 26 6 0.000000180 -0.000001361 -0.000001287 27 6 -0.000000100 0.000001235 -0.000000780 28 6 0.000000102 -0.000000607 -0.000001001 29 6 -0.000000187 0.000001954 -0.000000418 30 6 -0.000000041 0.000001082 -0.000000644 31 6 -0.000000321 0.000001773 -0.000000208 32 1 0.000000254 -0.000001350 -0.000002130 33 1 0.000000120 -0.000001481 0.000001432 34 1 0.000000261 -0.000002500 0.000000884 35 1 -0.000000159 0.000002073 -0.000002441 36 1 -0.000000074 0.000001582 -0.000002906 37 1 0.000000064 0.000000729 -0.000004104 38 1 -0.000000241 0.000001572 0.000001769 39 1 -0.000000362 0.000002944 0.000000659 40 1 0.000000198 -0.000001454 -0.000000828 41 1 -0.000000448 0.000003574 0.000000530 42 1 0.000000257 -0.000003022 0.000003400 43 1 0.000000551 -0.000003815 -0.000001993 44 1 -0.000000367 0.000001199 0.000006062 45 1 0.000000387 -0.000002634 -0.000001595 46 1 -0.000000204 0.000001923 -0.000000640 47 1 0.000000201 -0.000001327 -0.000001079 48 1 -0.000000395 0.000003258 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000022 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= -1.14D-11 DEPred=-9.33D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.85321360D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65838 0.34162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 -0.00000 0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 -0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 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3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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 0.000006 0.000004 NO Predicted change in Energy=-1.862874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714524 2.562696 2 9 0 -3.569186 -1.142759 1.731910 3 9 0 -7.010347 -1.112174 -1.438195 4 8 0 -0.873559 0.290264 -1.258486 5 7 0 -2.130707 2.040710 0.730743 6 7 0 1.550274 -1.017725 0.229859 7 7 0 -1.823370 2.743137 -0.382152 8 7 0 -3.484770 3.761560 0.751149 9 7 0 8.660955 0.929691 -1.670670 10 6 0 -1.561302 -0.209818 -0.138804 11 6 0 -0.886716 -1.562269 0.256172 12 6 0 -1.438140 0.801590 1.025625 13 6 0 -3.038211 -0.457605 -0.476237 14 6 0 -0.805313 -2.513703 -0.940737 15 6 0 0.478422 -1.383341 0.866205 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519365 -0.242485 -1.770089 18 6 0 2.652167 -0.968563 1.055226 19 6 0 -5.304171 -1.134878 0.170780 20 6 0 -4.851005 -0.456607 -2.113589 21 6 0 -3.122135 2.659648 1.390300 22 6 0 2.404217 -1.316049 2.361011 23 6 0 -5.722420 -0.899779 -1.130723 24 6 0 3.948874 -0.565544 0.491437 25 6 0 -2.665690 3.762723 -0.326437 26 6 0 5.113808 -0.522484 1.273535 27 6 0 4.033860 -0.212298 -0.863928 28 6 0 6.325761 -0.139213 0.723648 29 6 0 5.240866 0.172603 -1.425711 30 6 0 6.396814 0.211586 -0.633208 31 6 0 7.644686 0.607357 -1.205045 32 1 0 -1.527032 -2.012008 1.020952 33 1 0 -0.380148 1.026611 1.182493 34 1 0 -1.859319 0.401280 1.947615 35 1 0 -0.152187 -2.100522 -1.710751 36 1 0 -1.796844 -2.677965 -1.370246 37 1 0 -0.403925 -3.479717 -0.623560 38 1 0 -1.072260 1.245526 -1.315181 39 1 0 -2.815626 0.095715 -2.522177 40 1 0 -5.989075 -1.482678 0.934839 41 1 0 -5.210881 -0.286118 -3.121962 42 1 0 -3.535524 2.282947 2.315545 43 1 0 3.087328 -1.361063 3.197083 44 1 0 -2.679996 4.529051 -1.089430 45 1 0 5.080898 -0.791508 2.324005 46 1 0 3.135419 -0.243990 -1.469682 47 1 0 7.219375 -0.110127 1.337849 48 1 0 5.294574 0.443818 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611013 4.273457 6.297563 0.000000 5 N 5.075921 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336728 8.722131 3.130651 4.811915 7 N 5.930670 4.755766 6.548540 2.772487 1.351441 8 N 7.156481 5.002136 6.401266 4.786121 2.189802 9 N 9.352683 12.862696 15.805472 9.564816 11.111305 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672595 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081853 6.380767 2.822738 5.029233 15 C 1.749953 4.146137 7.839991 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400983 5.660114 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959276 3.843807 6.111074 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140507 5.872915 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641543 11.141221 5.201010 6.618998 25 C 7.072803 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717180 12.437699 6.551355 7.703738 27 C 4.977178 8.087672 11.095678 4.948839 6.754324 28 C 6.077503 9.996683 13.545183 7.479540 8.732924 29 C 6.294682 9.450808 12.318402 6.117843 7.904442 30 C 6.767070 10.331950 13.496381 7.297636 8.827495 31 C 8.191640 11.723461 14.757410 8.524312 10.067774 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270996 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347231 3.356059 2.059650 35 H 4.384975 4.944199 6.934369 2.537869 5.198579 36 H 4.784384 3.888629 5.443982 3.110519 5.176052 37 H 3.821407 4.585683 7.064963 3.851811 5.940625 38 H 5.208257 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866811 3.475230 6.139365 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186082 6.699461 44 H 8.005964 6.396878 7.120183 4.610760 3.131548 45 H 4.433124 8.677437 12.667091 7.032783 7.909942 46 H 4.909745 7.483964 10.182893 4.049931 6.147667 47 H 6.775522 10.845029 14.532567 8.508634 9.613465 48 H 7.118557 9.938788 12.446150 6.288781 8.243791 6 7 8 9 10 6 N 0.000000 7 N 5.089216 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613555 10.717740 12.704461 0.000000 10 C 3.235820 2.974532 4.501510 10.399021 0.000000 11 C 2.497226 4.452111 5.944581 10.053885 1.562112 12 C 3.588004 2.428959 3.609080 10.453619 1.547259 13 C 4.676163 3.424826 4.416700 11.841526 1.535095 14 C 3.026059 5.383569 7.029999 10.099504 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702994 12.939790 2.577683 17 C 5.504728 3.703607 4.731830 12.236996 2.548759 18 C 1.377612 5.989424 7.754258 6.865815 4.444628 19 C 6.855701 5.240296 5.255678 14.236506 3.867899 20 C 6.839809 4.733160 5.278850 13.590109 3.844845 21 C 6.058144 2.198941 1.324473 12.296483 3.606687 22 C 2.315172 6.471045 7.940651 7.774611 4.816447 23 C 7.399809 5.388300 5.502417 14.509306 4.332995 24 C 2.454827 6.710390 8.605251 5.395751 5.557498 25 C 6.398165 1.323693 1.353545 11.752699 4.127465 26 C 3.746104 7.844108 9.620887 4.833157 6.830048 27 C 2.830774 6.578286 8.656201 4.833733 5.641954 28 C 4.880664 8.714303 10.557618 3.511189 7.934391 29 C 4.216428 7.589473 9.682772 3.511438 6.933388 30 C 5.073957 8.604836 10.590773 2.591975 7.984587 31 C 6.468516 9.740780 11.732028 1.163403 9.303487 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968729 2.734495 4.159890 9.481112 2.160950 34 H 4.073032 3.303544 3.919835 11.137656 2.194401 35 H 2.799427 5.293303 7.178514 9.319617 2.833969 36 H 4.064472 5.510479 6.986909 11.066661 2.768335 37 H 3.257088 6.387254 7.988587 10.134661 3.502392 38 H 3.793039 1.917693 4.052203 9.744824 1.934180 39 H 5.279634 3.545859 4.959923 11.538305 2.710562 40 H 7.586499 6.078245 5.814406 15.074202 4.730544 41 H 7.581766 5.306428 5.862094 14.000438 4.714285 42 H 6.411698 3.228129 2.153186 12.902532 4.016872 43 H 3.359291 7.332826 8.684258 7.746476 5.836375 44 H 7.099468 2.103222 2.150451 11.912615 4.961054 45 H 4.111195 8.214981 9.827257 5.633539 7.107926 46 H 2.449447 5.890267 8.050058 5.652385 4.881762 47 H 5.847228 9.636948 11.397934 3.494361 8.904534 48 H 4.844671 7.767303 9.924252 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457009 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583398 7.054601 5.333736 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688995 8.337944 6.626005 4.732208 27 C 5.223898 5.877173 7.086936 5.359101 4.123814 28 C 7.366372 7.826523 9.445902 7.698090 5.979929 29 C 6.586787 7.142395 8.357139 6.633831 5.509511 30 C 7.548997 8.030339 9.460029 7.706647 6.310261 31 C 8.923410 9.354750 10.760557 9.011846 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943601 6.408219 5.626191 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835321 8.594927 6.947804 4.863973 46 H 4.570996 5.313873 6.256698 4.578292 3.716736 47 H 8.305868 8.710986 10.422558 8.681287 6.876334 48 H 7.049163 7.596718 8.616377 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309087 6.827792 4.543890 4.997727 22 C 6.662683 7.301188 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276088 9.178012 25 C 4.912315 4.342186 7.250770 5.585275 5.076639 26 C 9.127107 9.158260 2.511239 10.494064 10.524944 27 C 8.141649 7.607447 2.482774 9.440370 8.975643 28 C 10.326687 10.156569 3.780616 11.685560 11.535630 29 C 9.463127 8.776818 3.762801 10.745050 10.134838 30 C 10.483376 9.991460 4.273868 11.805609 11.364482 31 C 11.830070 11.210600 5.702421 13.137777 12.573773 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632058 5.471891 5.749144 34 H 2.893270 4.122076 4.798576 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348040 3.009738 5.347772 4.130040 3.849012 37 H 4.528147 4.636827 4.296966 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715227 4.803174 7.102692 4.405639 5.371488 43 H 7.581469 8.341008 2.220580 8.923392 9.593666 44 H 5.798615 4.892381 7.953318 6.368243 5.533441 45 H 9.240202 9.540836 2.745885 10.611500 10.883341 46 H 7.392129 6.661562 2.670899 8.643580 8.015161 47 H 11.250886 11.180221 4.655769 12.619484 12.558923 48 H 9.811380 8.868658 4.630109 11.037416 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078047 8.854812 0.000000 24 C 7.823617 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947029 0.000000 26 C 8.830082 3.025596 11.106153 1.403782 9.024605 27 C 8.033547 3.778126 9.784109 1.403217 7.808563 28 C 9.876273 4.409581 12.213755 2.425957 9.857686 29 C 9.168156 4.960033 11.019557 2.426841 8.752771 30 C 10.034838 5.219181 12.180249 2.803777 9.738258 31 C 11.263753 6.624105 13.452007 4.232348 10.818140 32 H 4.950267 4.211275 4.844381 5.688427 6.038171 33 H 3.198200 3.824872 6.132031 4.664006 3.871289 34 H 2.646796 4.614960 5.108078 6.065502 4.137734 35 H 6.410641 4.871329 5.727626 4.901479 6.527761 36 H 6.153628 5.781523 4.316186 6.398552 6.582317 37 H 7.009715 4.634089 5.932932 5.355603 7.593208 38 H 3.677139 5.671150 5.124484 5.635214 3.138935 39 H 4.687769 7.285970 3.372922 7.434890 4.276763 40 H 5.058227 8.515226 2.162735 9.990024 6.336397 41 H 5.779352 9.439993 2.145526 9.850677 5.539501 42 H 1.081145 6.945168 5.175811 8.213251 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471458 44 H 3.136753 8.480564 6.223363 8.508581 1.081491 45 H 8.948298 2.727845 11.342775 2.165836 9.368858 46 H 7.467770 4.044524 8.888547 2.147345 7.142383 47 H 10.706130 5.068221 13.198767 3.408811 10.746317 48 H 9.523106 5.902198 11.179706 3.409988 8.887982 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708900 5.020578 6.821942 6.255227 7.063162 34 H 7.066274 6.558263 8.293718 7.864112 8.652189 35 H 6.255148 4.669635 7.192833 5.859468 7.028254 36 H 7.706672 6.350825 8.763924 7.593298 8.719447 37 H 6.541374 5.516135 7.632995 6.771008 7.737949 38 H 6.935038 5.329291 7.797759 6.404603 7.571076 39 H 8.812804 7.054085 9.703377 8.131126 9.404822 40 H 11.149470 10.262000 12.389700 11.594124 12.599188 41 H 11.223879 9.516796 12.161595 10.598429 11.881927 42 H 9.152441 8.580843 10.278421 9.771161 10.565842 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583579 8.222354 10.304542 9.046092 10.061666 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382964 3.251867 0.000000 34 H 10.015381 2.606353 1.778875 0.000000 35 H 8.269195 3.059450 4.266355 4.749416 0.000000 36 H 9.998156 2.496823 4.716714 4.527014 1.776029 37 H 9.045576 2.473855 4.854831 4.877628 1.774130 38 H 8.740969 4.034335 2.601023 3.460932 3.492713 39 H 10.555318 4.319344 4.530199 4.581150 3.546234 40 H 13.958037 4.494155 6.149627 4.650795 6.438178 41 H 13.028372 5.806304 6.602088 6.116052 5.556434 42 H 11.840577 4.914941 3.580305 2.546705 6.846373 43 H 6.634977 5.143112 4.667221 5.397809 5.926896 44 H 11.045004 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867847 7.052023 6.736316 46 H 4.596554 5.573832 4.583413 6.086190 3.783277 47 H 2.676188 8.956407 7.685640 9.113509 8.221652 48 H 2.676179 8.048936 6.776252 8.410551 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420181 7.187040 4.508446 5.357779 4.701722 43 H 6.815414 5.592393 6.667609 8.347276 9.354872 44 H 7.266354 8.338939 3.662965 4.661076 7.154618 45 H 8.031784 6.782175 7.433340 9.307402 11.178184 46 H 5.501031 4.869580 4.466217 6.052940 9.516957 47 H 9.758062 8.562474 8.810652 10.753763 13.285686 48 H 7.826473 7.161979 6.521038 8.117806 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485519 7.610394 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654814 9.148502 2.249662 10.009564 0.000000 46 H 8.508380 8.075571 4.798840 7.532965 4.298456 47 H 13.207277 11.061218 4.700575 11.198714 2.451503 48 H 10.550653 10.212738 6.348172 9.066533 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012663675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 364 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000412 -0.000003158 -0.000002099 2 9 0.000000313 -0.000002308 -0.000000800 3 9 -0.000000093 0.000001426 -0.000000201 4 8 -0.000000177 0.000001452 0.000000595 5 7 -0.000000209 -0.000000999 0.000003200 6 7 0.000000112 -0.000000258 -0.000001310 7 7 -0.000000038 0.000000468 0.000003531 8 7 -0.000000024 -0.000001332 0.000005426 9 7 -0.000000300 0.000002425 -0.000000021 10 6 0.000000079 0.000000082 0.000000030 11 6 0.000000138 -0.000000412 -0.000001676 12 6 0.000000163 -0.000001432 0.000001306 13 6 0.000000002 0.000000440 0.000000068 14 6 -0.000000016 0.000001091 -0.000002857 15 6 0.000000199 -0.000001031 -0.000001652 16 6 0.000000024 -0.000000835 -0.000000257 17 6 -0.000000333 0.000002006 0.000000189 18 6 0.000000230 -0.000001174 -0.000001572 19 6 0.000000073 -0.000000466 -0.000000566 20 6 -0.000000334 0.000002330 0.000000304 21 6 -0.000000006 -0.000001768 0.000003820 22 6 0.000000414 -0.000002799 -0.000001871 23 6 -0.000000152 0.000001091 -0.000000145 24 6 0.000000130 -0.000000443 -0.000001155 25 6 -0.000000233 0.000000294 0.000005072 26 6 0.000000077 -0.000001380 -0.000001305 27 6 -0.000000130 0.000001212 -0.000000666 28 6 0.000000078 -0.000000677 -0.000000831 29 6 -0.000000356 0.000001964 -0.000000497 30 6 -0.000000137 0.000001059 -0.000000627 31 6 -0.000000049 0.000001865 -0.000000328 32 1 0.000000222 -0.000001349 -0.000002122 33 1 0.000000143 -0.000001490 0.000001428 34 1 0.000000248 -0.000002512 0.000000891 35 1 -0.000000161 0.000002073 -0.000002438 36 1 -0.000000087 0.000001575 -0.000002913 37 1 0.000000064 0.000000732 -0.000004104 38 1 -0.000000278 0.000001553 0.000001827 39 1 -0.000000351 0.000002953 0.000000653 40 1 0.000000220 -0.000001451 -0.000000824 41 1 -0.000000435 0.000003573 0.000000541 42 1 0.000000282 -0.000003013 0.000003353 43 1 0.000000541 -0.000003810 -0.000001995 44 1 -0.000000366 0.000001188 0.000006073 45 1 0.000000405 -0.000002647 -0.000001627 46 1 -0.000000184 0.000001945 -0.000000641 47 1 0.000000250 -0.000001340 -0.000001077 48 1 -0.000000373 0.000003283 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000038 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= 3.73D-11 DEPred=-1.86D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.32259421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43145 0.56855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.819708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562698 2 9 0 -3.569186 -1.142758 1.731910 3 9 0 -7.010346 -1.112177 -1.438196 4 8 0 -0.873559 0.290266 -1.258486 5 7 0 -2.130709 2.040710 0.730743 6 7 0 1.550275 -1.017724 0.229860 7 7 0 -1.823373 2.743138 -0.382151 8 7 0 -3.484776 3.761558 0.751148 9 7 0 8.660957 0.929684 -1.670672 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438141 0.801591 1.025625 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940736 15 6 0 0.478423 -1.383339 0.866206 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519365 -0.242485 -1.770090 18 6 0 2.652167 -0.968561 1.055227 19 6 0 -5.304170 -1.134879 0.170779 20 6 0 -4.851005 -0.456608 -2.113589 21 6 0 -3.122139 2.659647 1.390299 22 6 0 2.404217 -1.316045 2.361012 23 6 0 -5.722419 -0.899781 -1.130724 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665695 3.762723 -0.326437 26 6 0 5.113810 -0.522490 1.273534 27 6 0 4.033860 -0.212293 -0.863927 28 6 0 6.325763 -0.139220 0.723647 29 6 0 5.240866 0.172606 -1.425711 30 6 0 6.396816 0.211583 -0.633209 31 6 0 7.644688 0.607352 -1.205046 32 1 0 -1.527032 -2.012006 1.020952 33 1 0 -0.380150 1.026613 1.182493 34 1 0 -1.859320 0.401281 1.947615 35 1 0 -0.152186 -2.100520 -1.710751 36 1 0 -1.796842 -2.677965 -1.370246 37 1 0 -0.403923 -3.479715 -0.623559 38 1 0 -1.072261 1.245528 -1.315181 39 1 0 -2.815625 0.095716 -2.522178 40 1 0 -5.989074 -1.482680 0.934839 41 1 0 -5.210880 -0.286120 -3.121962 42 1 0 -3.535529 2.282944 2.315544 43 1 0 3.087328 -1.361057 3.197085 44 1 0 -2.680001 4.529052 -1.089430 45 1 0 5.080901 -0.791517 2.324002 46 1 0 3.135419 -0.243981 -1.469680 47 1 0 7.219379 -0.110139 1.337846 48 1 0 5.294574 0.443824 -2.474754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075919 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811918 7 N 5.930669 4.755766 6.548540 2.772488 1.351442 8 N 7.156479 5.002133 6.401262 4.786121 2.189801 9 N 9.352683 12.862697 15.805473 9.564818 11.111311 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081853 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400984 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959275 3.843805 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154286 5.140507 5.872916 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641544 11.141222 5.201011 6.619001 25 C 7.072802 5.396002 6.623945 4.017266 2.090255 26 C 4.702403 8.717182 12.437700 6.551358 7.703744 27 C 4.977178 8.087672 11.095677 4.948839 6.754325 28 C 6.077503 9.996684 13.545184 7.479542 8.732930 29 C 6.294682 9.450808 12.318402 6.117843 7.904444 30 C 6.767070 10.331951 13.496382 7.297637 8.827500 31 C 8.191640 11.723462 14.757410 8.524314 10.067780 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270995 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347231 3.356059 2.059650 35 H 4.384975 4.944199 6.934368 2.537869 5.198580 36 H 4.784384 3.888628 5.443981 3.110520 5.176052 37 H 3.821408 4.585683 7.064962 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866809 3.475226 6.139361 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186082 6.699461 44 H 8.005962 6.396877 7.120182 4.610761 3.131548 45 H 4.433124 8.677439 12.667092 7.032786 7.909950 46 H 4.909745 7.483963 10.182892 4.049929 6.147664 47 H 6.775522 10.845031 14.532568 8.508637 9.613473 48 H 7.118557 9.938788 12.446150 6.288780 8.243791 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717746 12.704470 0.000000 10 C 3.235821 2.974532 4.501509 10.399022 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588006 2.428959 3.609079 10.453622 1.547259 13 C 4.676164 3.424826 4.416698 11.841527 1.535095 14 C 3.026059 5.383570 7.029998 10.099503 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702991 12.939791 2.577683 17 C 5.504729 3.703607 4.731828 12.236997 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444629 19 C 6.855701 5.240296 5.255674 14.236508 3.867899 20 C 6.839809 4.733161 5.278847 13.590110 3.844845 21 C 6.058146 2.198942 1.324472 12.296490 3.606687 22 C 2.315172 6.471045 7.940652 7.774611 4.816446 23 C 7.399809 5.388300 5.502414 14.509307 4.332995 24 C 2.454826 6.710393 8.605256 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752707 4.127464 26 C 3.746104 7.844114 9.620896 4.833157 6.830050 27 C 2.830774 6.578287 8.656203 4.833733 5.641954 28 C 4.880664 8.714310 10.557628 3.511189 7.934394 29 C 4.216428 7.589475 9.682775 3.511438 6.933388 30 C 5.073957 8.604842 10.590780 2.591975 7.984588 31 C 6.468516 9.740786 11.732037 1.163403 9.303488 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481116 2.160950 34 H 4.073033 3.303544 3.919835 11.137659 2.194401 35 H 2.799426 5.293304 7.178513 9.319616 2.833969 36 H 4.064472 5.510480 6.986908 11.066659 2.768336 37 H 3.257087 6.387254 7.988586 10.134658 3.502392 38 H 3.793041 1.917694 4.052203 9.744828 1.934180 39 H 5.279635 3.545860 4.959922 11.538306 2.710563 40 H 7.586499 6.078245 5.814402 15.074203 4.730544 41 H 7.581766 5.306428 5.862091 14.000439 4.714285 42 H 6.411700 3.228129 2.153186 12.902539 4.016871 43 H 3.359291 7.332826 8.684258 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912624 4.961054 45 H 4.111195 8.214990 9.827268 5.633539 7.107929 46 H 2.449447 5.890264 8.050056 5.652386 4.881760 47 H 5.847228 9.636956 11.397946 3.494361 8.904537 48 H 4.844671 7.767303 9.924253 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689000 8.337946 6.626003 4.732208 27 C 5.223898 5.877173 7.086936 5.359101 4.123814 28 C 7.366372 7.826527 9.445903 7.698088 5.979929 29 C 6.586787 7.142396 8.357139 6.633831 5.509511 30 C 7.548997 8.030342 9.460030 7.706645 6.310261 31 C 8.923410 9.354754 10.760558 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835327 8.594929 6.947801 4.863973 46 H 4.570996 5.313871 6.256697 4.578293 3.716736 47 H 8.305868 8.710992 10.422560 8.681285 6.876334 48 H 7.049163 7.596717 8.616376 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309085 6.827795 4.543887 4.997725 22 C 6.662682 7.301188 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809832 1.470284 9.276088 9.178013 25 C 4.912314 4.342186 7.250772 5.585273 5.076638 26 C 9.127109 9.158262 2.511239 10.494065 10.524946 27 C 8.141649 7.607447 2.482774 9.440370 8.975643 28 C 10.326689 10.156571 3.780616 11.685562 11.535631 29 C 9.463127 8.776818 3.762801 10.745050 10.134838 30 C 10.483377 9.991462 4.273867 11.805610 11.364483 31 C 11.830071 11.210601 5.702421 13.137778 12.573774 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798577 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569161 4.994359 36 H 3.348040 3.009738 5.347772 4.130039 3.849012 37 H 4.528147 4.636827 4.296965 5.490142 5.579955 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102695 4.405635 5.371484 43 H 7.581469 8.341008 2.220580 8.923392 9.593666 44 H 5.798614 4.892381 7.953321 6.368242 5.533441 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392128 6.661561 2.670899 8.643580 8.015160 47 H 11.250888 11.180223 4.655769 12.619485 12.558925 48 H 9.811379 8.868658 4.630109 11.037415 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823621 2.538609 9.812087 0.000000 25 C 2.091004 7.662915 5.632884 7.947034 0.000000 26 C 8.830090 3.025596 11.106154 1.403782 9.024614 27 C 8.033548 3.778126 9.784109 1.403217 7.808565 28 C 9.876282 4.409581 12.213756 2.425957 9.857695 29 C 9.168159 4.960033 11.019558 2.426841 8.752774 30 C 10.034844 5.219181 12.180250 2.803777 9.738265 31 C 11.263761 6.624105 13.452008 4.232348 10.818147 32 H 4.950265 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664009 3.871290 34 H 2.646796 4.614960 5.108078 6.065504 4.137734 35 H 6.410641 4.871329 5.727626 4.901478 6.527761 36 H 6.153626 5.781523 4.316186 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355601 7.593208 38 H 3.677139 5.671150 5.124484 5.635216 3.138936 39 H 4.687768 7.285970 3.372922 7.434891 4.276763 40 H 5.058224 8.515226 2.162735 9.990024 6.336396 41 H 5.779350 9.439993 2.145526 9.850678 5.539500 42 H 1.081145 6.945169 5.175807 8.213255 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471458 44 H 3.136753 8.480564 6.223362 8.508586 1.081491 45 H 8.948308 2.727845 11.342776 2.165836 9.368868 46 H 7.467768 4.044524 8.888546 2.147345 7.142380 47 H 10.706141 5.068221 13.198768 3.408811 10.746328 48 H 9.523107 5.902198 11.179706 3.409988 8.887983 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708906 5.020578 6.821948 6.255228 7.063165 34 H 7.066278 6.558263 8.293722 7.864113 8.652191 35 H 6.255146 4.669635 7.192831 5.859468 7.028253 36 H 7.706670 6.350825 8.763922 7.593297 8.719446 37 H 6.541370 5.516134 7.632991 6.771007 7.737947 38 H 6.935042 5.329291 7.797763 6.404604 7.571079 39 H 8.812806 7.054085 9.703378 8.131126 9.404823 40 H 11.149471 10.262000 12.389701 11.594124 12.599189 41 H 11.223881 9.516796 12.161597 10.598430 11.881928 42 H 9.152449 8.580845 10.278429 9.771163 10.565849 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583588 8.222355 10.304552 9.046095 10.061673 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382968 3.251868 0.000000 34 H 10.015384 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266355 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877627 1.774130 38 H 8.740973 4.034335 2.601023 3.460932 3.492713 39 H 10.555319 4.319344 4.530199 4.581150 3.546233 40 H 13.958037 4.494154 6.149627 4.650795 6.438177 41 H 13.028373 5.806304 6.602088 6.116052 5.556433 42 H 11.840584 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667221 5.397808 5.926897 44 H 11.045012 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867855 7.052029 6.736314 46 H 4.596554 5.573832 4.583411 6.086188 3.783279 47 H 2.676188 8.956406 7.685647 9.113514 8.221650 48 H 2.676179 8.048936 6.776252 8.410551 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357777 4.701718 43 H 6.815414 5.592394 6.667609 8.347275 9.354872 44 H 7.266355 8.338939 3.662966 4.661076 7.154617 45 H 8.031781 6.782170 7.433345 9.307404 11.178185 46 H 5.501033 4.869583 4.466215 6.052939 9.516956 47 H 9.758060 8.562469 8.810657 10.753765 13.285688 48 H 7.826474 7.161980 6.521038 8.117805 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610394 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654816 9.148511 2.249663 10.009574 0.000000 46 H 8.508380 8.075569 4.798840 7.532963 4.298456 47 H 13.207278 11.061229 4.700575 11.198726 2.451503 48 H 10.550653 10.212739 6.348172 9.066535 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012385680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3551 3031. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000474 -0.000003127 -0.000002122 2 9 0.000000301 -0.000002315 -0.000000784 3 9 -0.000000168 0.000001418 -0.000000215 4 8 -0.000000200 0.000001485 0.000000617 5 7 0.000000011 -0.000001059 0.000002986 6 7 0.000000050 -0.000000222 -0.000001383 7 7 -0.000000221 0.000000372 0.000003763 8 7 -0.000000093 -0.000001080 0.000005275 9 7 -0.000000247 0.000002448 -0.000000042 10 6 -0.000000017 0.000000076 0.000000090 11 6 0.000000113 -0.000000379 -0.000001672 12 6 0.000000122 -0.000001351 0.000001314 13 6 -0.000000068 0.000000413 -0.000000007 14 6 -0.000000023 0.000001092 -0.000002856 15 6 0.000000180 -0.000001082 -0.000001644 16 6 0.000000124 -0.000000780 -0.000000400 17 6 -0.000000246 0.000001987 0.000000352 18 6 0.000000199 -0.000001207 -0.000001448 19 6 0.000000090 -0.000000479 -0.000000492 20 6 -0.000000286 0.000002350 0.000000269 21 6 0.000000122 -0.000001885 0.000003795 22 6 0.000000398 -0.000002827 -0.000001842 23 6 -0.000000136 0.000001095 -0.000000150 24 6 0.000000095 -0.000000449 -0.000001161 25 6 -0.000000194 0.000000250 0.000005104 26 6 0.000000251 -0.000001343 -0.000001273 27 6 -0.000000090 0.000001239 -0.000000792 28 6 0.000000131 -0.000000581 -0.000001108 29 6 -0.000000109 0.000001974 -0.000000386 30 6 -0.000000025 0.000001079 -0.000000610 31 6 -0.000000444 0.000001737 -0.000000155 32 1 0.000000250 -0.000001349 -0.000002138 33 1 0.000000117 -0.000001496 0.000001434 34 1 0.000000273 -0.000002505 0.000000877 35 1 -0.000000157 0.000002069 -0.000002446 36 1 -0.000000077 0.000001576 -0.000002913 37 1 0.000000069 0.000000722 -0.000004105 38 1 -0.000000250 0.000001538 0.000001805 39 1 -0.000000381 0.000002942 0.000000653 40 1 0.000000200 -0.000001454 -0.000000822 41 1 -0.000000450 0.000003572 0.000000531 42 1 0.000000231 -0.000003044 0.000003459 43 1 0.000000535 -0.000003814 -0.000002010 44 1 -0.000000379 0.000001196 0.000006080 45 1 0.000000380 -0.000002641 -0.000001592 46 1 -0.000000220 0.000001919 -0.000000649 47 1 0.000000171 -0.000001332 -0.000001086 48 1 -0.000000404 0.000003252 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 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= -3.18D-12 DEPred=-1.82D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.19678528D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61340 0.38660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 -0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 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A36 1.98166 -0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 -0.00000 0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 -0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 -0.00000 0.00000 -0.00000 2.06647 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 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2.11088 A73 2.07394 -0.00000 -0.00000 0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 -0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D1 0.00709 0.00000 -0.00000 0.00000 -0.00000 0.00709 D2 3.12091 0.00000 0.00000 -0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14024 -0.00000 0.00000 -0.00000 0.00000 3.14025 D5 -2.80458 0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 -0.00000 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0.00000 -0.00000 0.00593 D25 -3.14030 -0.00000 0.00000 -0.00000 0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 -0.00000 0.00000 -0.00000 -0.00000 -0.92419 D31 1.24686 0.00000 0.00000 -0.00000 -0.00000 1.24686 D32 -2.98856 -0.00000 0.00000 -0.00000 -0.00000 -2.98856 D33 -2.99430 0.00000 0.00000 -0.00000 -0.00000 -2.99430 D34 -0.82325 0.00000 0.00000 -0.00000 0.00000 -0.82325 D35 1.22451 0.00000 0.00000 -0.00000 0.00000 1.22451 D36 1.17201 -0.00000 0.00000 -0.00000 0.00000 1.17201 D37 -2.94012 0.00000 0.00000 0.00000 0.00000 -2.94012 D38 -0.89236 -0.00000 0.00000 -0.00000 0.00000 -0.89236 D39 1.15754 0.00000 -0.00000 0.00000 0.00000 1.15754 D40 -0.92709 0.00000 -0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 -0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 -0.00000 -0.00000 0.00000 0.00000 -3.07496 D43 1.12360 -0.00000 -0.00000 0.00000 0.00000 1.12360 D44 -0.97643 -0.00000 -0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 -0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 0.00000 -0.00000 0.00000 0.00000 -3.05307 D47 1.13008 0.00000 -0.00000 0.00000 0.00000 1.13008 D48 -3.09928 0.00000 -0.00000 0.00000 0.00000 -3.09928 D49 0.04732 -0.00000 -0.00000 0.00000 0.00000 0.04732 D50 1.12370 -0.00000 0.00000 -0.00000 -0.00000 1.12370 D51 -2.01290 -0.00000 -0.00000 -0.00000 -0.00000 -2.01290 D52 -0.98915 0.00000 -0.00000 0.00000 -0.00000 -0.98915 D53 2.15745 0.00000 -0.00000 0.00000 -0.00000 2.15745 D54 1.12784 -0.00000 0.00000 -0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 -0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 -0.00000 0.00000 -3.06327 D57 -1.07246 0.00000 0.00000 -0.00000 0.00000 -1.07246 D58 3.10748 0.00000 0.00000 -0.00000 0.00000 3.10748 D59 1.01961 0.00000 0.00000 -0.00000 0.00000 1.01961 D60 -3.11781 -0.00000 0.00000 -0.00000 0.00000 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D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 0.00000 -0.00000 -0.00177 D89 -3.11816 -0.00000 -0.00000 0.00000 -0.00000 -3.11816 D90 0.02378 -0.00000 -0.00000 0.00000 -0.00000 0.02378 D91 0.02252 -0.00000 -0.00000 0.00000 -0.00000 0.02252 D92 -3.11873 -0.00000 -0.00000 0.00000 -0.00000 -3.11873 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00000 -0.00000 -0.00000 0.00233 D103 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 0.00000 0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.015932D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562697 2 9 0 -3.569186 -1.142759 1.731910 3 9 0 -7.010346 -1.112177 -1.438196 4 8 0 -0.873559 0.290266 -1.258486 5 7 0 -2.130710 2.040710 0.730743 6 7 0 1.550275 -1.017724 0.229859 7 7 0 -1.823373 2.743138 -0.382151 8 7 0 -3.484777 3.761558 0.751149 9 7 0 8.660957 0.929683 -1.670672 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256172 12 6 0 -1.438141 0.801591 1.025626 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940737 15 6 0 0.478423 -1.383339 0.866206 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519365 -0.242485 -1.770090 18 6 0 2.652167 -0.968561 1.055226 19 6 0 -5.304170 -1.134879 0.170779 20 6 0 -4.851005 -0.456608 -2.113589 21 6 0 -3.122139 2.659647 1.390300 22 6 0 2.404217 -1.316045 2.361012 23 6 0 -5.722419 -0.899781 -1.130724 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665695 3.762723 -0.326436 26 6 0 5.113810 -0.522488 1.273535 27 6 0 4.033861 -0.212296 -0.863928 28 6 0 6.325763 -0.139218 0.723647 29 6 0 5.240867 0.172603 -1.425711 30 6 0 6.396816 0.211582 -0.633209 31 6 0 7.644688 0.607352 -1.205046 32 1 0 -1.527032 -2.012006 1.020952 33 1 0 -0.380150 1.026613 1.182494 34 1 0 -1.859320 0.401280 1.947615 35 1 0 -0.152186 -2.100519 -1.710751 36 1 0 -1.796842 -2.677964 -1.370246 37 1 0 -0.403923 -3.479715 -0.623560 38 1 0 -1.072261 1.245528 -1.315180 39 1 0 -2.815625 0.095716 -2.522177 40 1 0 -5.989074 -1.482680 0.934838 41 1 0 -5.210881 -0.286119 -3.121962 42 1 0 -3.535529 2.282944 2.315544 43 1 0 3.087328 -1.361057 3.197085 44 1 0 -2.680001 4.529052 -1.089429 45 1 0 5.080900 -0.791513 2.324004 46 1 0 3.135420 -0.243985 -1.469681 47 1 0 7.219378 -0.110135 1.337847 48 1 0 5.294575 0.443819 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075919 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811918 7 N 5.930668 4.755766 6.548540 2.772488 1.351442 8 N 7.156479 5.002133 6.401262 4.786121 2.189801 9 N 9.352683 12.862697 15.805473 9.564819 11.111312 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420112 2.919235 14 C 3.916173 4.081853 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400984 5.660116 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959274 3.843805 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154286 5.140507 5.872915 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641544 11.141222 5.201011 6.619001 25 C 7.072801 5.396002 6.623945 4.017266 2.090255 26 C 4.702403 8.717181 12.437699 6.551357 7.703743 27 C 4.977178 8.087673 11.095678 4.948840 6.754327 28 C 6.077503 9.996684 13.545184 7.479542 8.732930 29 C 6.294682 9.450808 12.318402 6.117844 7.904446 30 C 6.767070 10.331951 13.496382 7.297637 8.827500 31 C 8.191640 11.723462 14.757411 8.524314 10.067780 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270995 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944199 6.934368 2.537869 5.198580 36 H 4.784385 3.888628 5.443981 3.110520 5.176052 37 H 3.821408 4.585683 7.064962 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475226 6.139362 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186081 6.699461 44 H 8.005962 6.396877 7.120182 4.610761 3.131548 45 H 4.433124 8.677438 12.667091 7.032785 7.909948 46 H 4.909745 7.483964 10.182893 4.049931 6.147668 47 H 6.775522 10.845031 14.532568 8.508636 9.613472 48 H 7.118557 9.938789 12.446151 6.288781 8.243794 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717747 12.704471 0.000000 10 C 3.235821 2.974533 4.501509 10.399023 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453623 1.547259 13 C 4.676164 3.424826 4.416698 11.841527 1.535095 14 C 3.026059 5.383570 7.029998 10.099503 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702992 12.939791 2.577683 17 C 5.504729 3.703607 4.731828 12.236998 2.548759 18 C 1.377612 5.989426 7.754261 6.865815 4.444629 19 C 6.855701 5.240296 5.255675 14.236508 3.867899 20 C 6.839809 4.733161 5.278847 13.590111 3.844845 21 C 6.058146 2.198942 1.324472 12.296491 3.606687 22 C 2.315172 6.471045 7.940652 7.774611 4.816446 23 C 7.399809 5.388300 5.502414 14.509307 4.332995 24 C 2.454827 6.710394 8.605256 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752708 4.127465 26 C 3.746104 7.844113 9.620895 4.833157 6.830050 27 C 2.830774 6.578289 8.656205 4.833733 5.641955 28 C 4.880664 8.714309 10.557627 3.511189 7.934393 29 C 4.216428 7.589477 9.682777 3.511438 6.933389 30 C 5.073957 8.604842 10.590781 2.591975 7.984588 31 C 6.468516 9.740787 11.732037 1.163403 9.303488 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481116 2.160950 34 H 4.073033 3.303544 3.919835 11.137659 2.194401 35 H 2.799426 5.293304 7.178514 9.319615 2.833969 36 H 4.064471 5.510480 6.986908 11.066659 2.768336 37 H 3.257086 6.387255 7.988586 10.134658 3.502392 38 H 3.793041 1.917694 4.052203 9.744828 1.934180 39 H 5.279635 3.545860 4.959922 11.538306 2.710563 40 H 7.586499 6.078245 5.814402 15.074203 4.730544 41 H 7.581766 5.306428 5.862092 14.000440 4.714285 42 H 6.411700 3.228129 2.153186 12.902539 4.016871 43 H 3.359291 7.332825 8.684258 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912625 4.961054 45 H 4.111195 8.214987 9.827265 5.633539 7.107928 46 H 2.449448 5.890268 8.050060 5.652385 4.881762 47 H 5.847228 9.636955 11.397944 3.494361 8.904536 48 H 4.844671 7.767307 9.924257 3.495017 7.272343 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583401 7.054602 5.333735 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688999 8.337946 6.626004 4.732208 27 C 5.223898 5.877175 7.086936 5.359100 4.123814 28 C 7.366372 7.826527 9.445903 7.698089 5.979929 29 C 6.586787 7.142397 8.357140 6.633830 5.509511 30 C 7.548997 8.030342 9.460030 7.706645 6.310261 31 C 8.923410 9.354754 10.760559 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768114 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408218 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462022 5.036969 7.289509 6.982586 45 H 6.362580 6.835325 8.594929 6.947802 4.863973 46 H 4.570996 5.313873 6.256698 4.578292 3.716736 47 H 8.305868 8.710991 10.422560 8.681285 6.876334 48 H 7.049163 7.596719 8.616377 6.950450 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309085 6.827795 4.543887 4.997725 22 C 6.662682 7.301188 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809832 1.470284 9.276089 9.178013 25 C 4.912314 4.342186 7.250772 5.585274 5.076638 26 C 9.127108 9.158261 2.511239 10.494065 10.524946 27 C 8.141649 7.607447 2.482774 9.440371 8.975644 28 C 10.326688 10.156570 3.780616 11.685562 11.535631 29 C 9.463128 8.776819 3.762801 10.745050 10.134839 30 C 10.483377 9.991462 4.273867 11.805610 11.364483 31 C 11.830071 11.210601 5.702421 13.137778 12.573775 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798577 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569161 4.994359 36 H 3.348040 3.009738 5.347772 4.130039 3.849012 37 H 4.528147 4.636827 4.296965 5.490142 5.579955 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102695 4.405635 5.371485 43 H 7.581469 8.341008 2.220580 8.923392 9.593665 44 H 5.798614 4.892381 7.953321 6.368242 5.533441 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392129 6.661562 2.670899 8.643580 8.015161 47 H 11.250887 11.180223 4.655769 12.619485 12.558925 48 H 9.811380 8.868659 4.630109 11.037416 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823622 2.538609 9.812087 0.000000 25 C 2.091004 7.662915 5.632884 7.947034 0.000000 26 C 8.830089 3.025596 11.106154 1.403782 9.024612 27 C 8.033550 3.778126 9.784110 1.403217 7.808567 28 C 9.876281 4.409581 12.213756 2.425957 9.857694 29 C 9.168161 4.960033 11.019558 2.426841 8.752776 30 C 10.034845 5.219181 12.180250 2.803777 9.738265 31 C 11.263761 6.624105 13.452008 4.232348 10.818148 32 H 4.950265 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664009 3.871290 34 H 2.646796 4.614959 5.108078 6.065504 4.137735 35 H 6.410641 4.871329 5.727626 4.901478 6.527761 36 H 6.153626 5.781523 4.316186 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355601 7.593208 38 H 3.677139 5.671150 5.124484 5.635216 3.138936 39 H 4.687768 7.285970 3.372922 7.434891 4.276763 40 H 5.058224 8.515226 2.162735 9.990024 6.336396 41 H 5.779350 9.439993 2.145526 9.850678 5.539500 42 H 1.081145 6.945169 5.175808 8.213255 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471458 44 H 3.136753 8.480564 6.223362 8.508586 1.081491 45 H 8.948305 2.727845 11.342776 2.165836 9.368865 46 H 7.467772 4.044524 8.888547 2.147345 7.142384 47 H 10.706139 5.068221 13.198768 3.408811 10.746326 48 H 9.523110 5.902198 11.179707 3.409988 8.887987 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708905 5.020580 6.821947 6.255229 7.063166 34 H 7.066277 6.558264 8.293722 7.864114 8.652192 35 H 6.255146 4.669634 7.192831 5.859467 7.028253 36 H 7.706670 6.350825 8.763922 7.593297 8.719446 37 H 6.541371 5.516133 7.632991 6.771006 7.737946 38 H 6.935041 5.329293 7.797762 6.404606 7.571079 39 H 8.812806 7.054085 9.703378 8.131127 9.404823 40 H 11.149471 10.262000 12.389701 11.594125 12.599189 41 H 11.223880 9.516796 12.161597 10.598430 11.881928 42 H 9.152447 8.580847 10.278428 9.771165 10.565849 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583587 8.222358 10.304551 9.046098 10.061674 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382968 3.251868 0.000000 34 H 10.015384 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877627 1.774130 38 H 8.740973 4.034335 2.601022 3.460932 3.492713 39 H 10.555319 4.319344 4.530199 4.581150 3.546233 40 H 13.958038 4.494154 6.149627 4.650795 6.438177 41 H 13.028373 5.806304 6.602088 6.116052 5.556434 42 H 11.840584 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667221 5.397808 5.926897 44 H 11.045013 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867853 7.052027 6.736315 46 H 4.596554 5.573832 4.583413 6.086190 3.783277 47 H 2.676188 8.956406 7.685646 9.113513 8.221650 48 H 2.676179 8.048936 6.776255 8.410553 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132753 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357777 4.701718 43 H 6.815414 5.592394 6.667609 8.347275 9.354872 44 H 7.266355 8.338940 3.662966 4.661076 7.154617 45 H 8.031782 6.782171 7.433343 9.307404 11.178185 46 H 5.501032 4.869581 4.466218 6.052940 9.516957 47 H 9.758060 8.562470 8.810656 10.753764 13.285687 48 H 7.826473 7.161978 6.521040 8.117806 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610394 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654815 9.148509 2.249663 10.009572 0.000000 46 H 8.508381 8.075572 4.798840 7.532967 4.298456 47 H 13.207278 11.061227 4.700575 11.198724 2.451503 48 H 10.550654 10.212742 6.348172 9.066539 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012300308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2317 1855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 1 cycles NFock= 1 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 0.000000524 -0.000003133 -0.000002084 2 9 0.000000307 -0.000002329 -0.000000704 3 9 -0.000000237 0.000001403 -0.000000231 4 8 -0.000000223 0.000001493 0.000000626 5 7 0.000000350 -0.000001162 0.000002667 6 7 0.000000093 -0.000000226 -0.000001409 7 7 -0.000000331 0.000000290 0.000004004 8 7 -0.000000080 -0.000000837 0.000004974 9 7 -0.000000360 0.000002424 0.000000010 10 6 -0.000000117 0.000000071 0.000000147 11 6 0.000000052 -0.000000338 -0.000001695 12 6 0.000000067 -0.000001267 0.000001309 13 6 -0.000000114 0.000000398 -0.000000079 14 6 -0.000000036 0.000001088 -0.000002856 15 6 0.000000197 -0.000001078 -0.000001665 16 6 0.000000200 -0.000000713 -0.000000607 17 6 -0.000000170 0.000001964 0.000000504 18 6 0.000000129 -0.000001239 -0.000001350 19 6 0.000000081 -0.000000494 -0.000000429 20 6 -0.000000241 0.000002361 0.000000247 21 6 0.000000125 -0.000001903 0.000003817 22 6 0.000000419 -0.000002815 -0.000001875 23 6 -0.000000096 0.000001108 -0.000000148 24 6 0.000000049 -0.000000462 -0.000001141 25 6 -0.000000292 0.000000183 0.000005290 26 6 0.000000331 -0.000001377 -0.000001284 27 6 -0.000000166 0.000001273 -0.000000789 28 6 0.000000126 -0.000000658 -0.000001002 29 6 -0.000000238 0.000002022 -0.000000473 30 6 -0.000000158 0.000001009 -0.000000435 31 6 -0.000000023 0.000001866 -0.000000364 32 1 0.000000267 -0.000001358 -0.000002137 33 1 0.000000103 -0.000001500 0.000001441 34 1 0.000000281 -0.000002498 0.000000885 35 1 -0.000000150 0.000002070 -0.000002451 36 1 -0.000000067 0.000001577 -0.000002908 37 1 0.000000076 0.000000710 -0.000004102 38 1 -0.000000229 0.000001549 0.000001773 39 1 -0.000000410 0.000002933 0.000000655 40 1 0.000000188 -0.000001456 -0.000000817 41 1 -0.000000463 0.000003568 0.000000524 42 1 0.000000162 -0.000003094 0.000003599 43 1 0.000000509 -0.000003810 -0.000002042 44 1 -0.000000374 0.000001176 0.000006094 45 1 0.000000376 -0.000002676 -0.000001601 46 1 -0.000000225 0.000001949 -0.000000643 47 1 0.000000180 -0.000001358 -0.000001112 48 1 -0.000000393 0.000003296 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 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 0.000000260 RMS 0.000000064 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 Trust test= 0.00D+00 RLast= 4.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.96531304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15050 0.84950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.021640D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714525 2.562697 2 9 0 -3.569186 -1.142757 1.731911 3 9 0 -7.010347 -1.112174 -1.438193 4 8 0 -0.873559 0.290263 -1.258487 5 7 0 -2.130706 2.040710 0.730741 6 7 0 1.550274 -1.017726 0.229860 7 7 0 -1.823370 2.743136 -0.382154 8 7 0 -3.484770 3.761560 0.751146 9 7 0 8.660954 0.929693 -1.670669 10 6 0 -1.561302 -0.209819 -0.138804 11 6 0 -0.886716 -1.562269 0.256173 12 6 0 -1.438140 0.801590 1.025624 13 6 0 -3.038211 -0.457605 -0.476236 14 6 0 -0.805313 -2.513704 -0.940736 15 6 0 0.478422 -1.383342 0.866206 16 6 0 -3.968980 -0.907487 0.461859 17 6 0 -3.519365 -0.242486 -1.770089 18 6 0 2.652166 -0.968563 1.055226 19 6 0 -5.304171 -1.134877 0.170781 20 6 0 -4.851006 -0.456608 -2.113588 21 6 0 -3.122134 2.659649 1.390297 22 6 0 2.404217 -1.316050 2.361011 23 6 0 -5.722420 -0.899779 -1.130722 24 6 0 3.948874 -0.565544 0.491437 25 6 0 -2.665689 3.762723 -0.326440 26 6 0 5.113809 -0.522490 1.273534 27 6 0 4.033858 -0.212292 -0.863926 28 6 0 6.325761 -0.139218 0.723647 29 6 0 5.240864 0.172610 -1.425709 30 6 0 6.396813 0.211587 -0.633207 31 6 0 7.644685 0.607359 -1.205044 32 1 0 -1.527033 -2.012008 1.020952 33 1 0 -0.380147 1.026611 1.182492 34 1 0 -1.859319 0.401281 1.947614 35 1 0 -0.152187 -2.100523 -1.710750 36 1 0 -1.796844 -2.677966 -1.370245 37 1 0 -0.403926 -3.479718 -0.623558 38 1 0 -1.072260 1.245525 -1.315183 39 1 0 -2.815626 0.095713 -2.522178 40 1 0 -5.989075 -1.482676 0.934841 41 1 0 -5.210882 -0.286120 -3.121961 42 1 0 -3.535524 2.282948 2.315543 43 1 0 3.087328 -1.361063 3.197084 44 1 0 -2.679995 4.529050 -1.089434 45 1 0 5.080900 -0.791519 2.324002 46 1 0 3.135417 -0.243979 -1.469679 47 1 0 7.219377 -0.110136 1.337847 48 1 0 5.294572 0.443830 -2.474753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075922 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336727 8.722131 3.130651 4.811915 7 N 5.930671 4.755766 6.548540 2.772488 1.351442 8 N 7.156482 5.002135 6.401265 4.786121 2.189802 9 N 9.352683 12.862695 15.805472 9.564815 11.111303 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081853 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260469 9.980077 4.400983 5.660113 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959277 3.843806 6.111073 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140508 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641543 11.141221 5.201009 6.618997 25 C 7.072804 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717181 12.437699 6.551357 7.703740 27 C 4.977178 8.087671 11.095677 4.948836 6.754319 28 C 6.077503 9.996683 13.545184 7.479540 8.732925 29 C 6.294682 9.450806 12.318401 6.117841 7.904437 30 C 6.767070 10.331949 13.496381 7.297635 8.827493 31 C 8.191640 11.723460 14.757409 8.524311 10.067772 32 H 2.767164 2.330547 6.076499 3.305045 4.107695 33 H 3.270998 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347231 3.356059 2.059650 35 H 4.384974 4.944200 6.934370 2.537869 5.198579 36 H 4.784384 3.888630 5.443982 3.110519 5.176052 37 H 3.821406 4.585684 7.064963 3.851811 5.940625 38 H 5.208258 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866811 3.475229 6.139364 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186083 6.699462 44 H 8.005965 6.396878 7.120183 4.610760 3.131548 45 H 4.433124 8.677438 12.667092 7.032785 7.909947 46 H 4.909745 7.483961 10.182892 4.049926 6.147658 47 H 6.775522 10.845030 14.532568 8.508635 9.613468 48 H 7.118557 9.938786 12.446149 6.288777 8.243783 6 7 8 9 10 6 N 0.000000 7 N 5.089215 0.000000 8 N 6.961679 2.254286 0.000000 9 N 7.613555 10.717737 12.704458 0.000000 10 C 3.235820 2.974532 4.501510 10.399020 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588003 2.428959 3.609080 10.453616 1.547259 13 C 4.676163 3.424826 4.416700 11.841525 1.535095 14 C 3.026060 5.383569 7.029999 10.099505 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702993 12.939789 2.577683 17 C 5.504728 3.703607 4.731829 12.236995 2.548759 18 C 1.377612 5.989424 7.754258 6.865815 4.444628 19 C 6.855701 5.240296 5.255677 14.236506 3.867899 20 C 6.839809 4.733161 5.278849 13.590109 3.844845 21 C 6.058143 2.198942 1.324473 12.296480 3.606687 22 C 2.315172 6.471046 7.940652 7.774611 4.816447 23 C 7.399809 5.388300 5.502417 14.509305 4.332995 24 C 2.454827 6.710389 8.605251 5.395751 5.557498 25 C 6.398164 1.323693 1.353545 11.752695 4.127465 26 C 3.746104 7.844110 9.620890 4.833157 6.830049 27 C 2.830774 6.578280 8.656196 4.833733 5.641952 28 C 4.880664 8.714304 10.557620 3.511189 7.934392 29 C 4.216428 7.589467 9.682766 3.511438 6.933386 30 C 5.073957 8.604834 10.590771 2.591975 7.984586 31 C 6.468516 9.740778 11.732026 1.163403 9.303486 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968728 2.734495 4.159890 9.481109 2.160950 34 H 4.073031 3.303544 3.919835 11.137653 2.194401 35 H 2.799427 5.293303 7.178514 9.319618 2.833969 36 H 4.064472 5.510479 6.986909 11.066661 2.768335 37 H 3.257089 6.387254 7.988587 10.134663 3.502392 38 H 3.793039 1.917693 4.052203 9.744823 1.934180 39 H 5.279634 3.545860 4.959923 11.538304 2.710562 40 H 7.586498 6.078245 5.814405 15.074201 4.730544 41 H 7.581766 5.306428 5.862094 14.000438 4.714285 42 H 6.411697 3.228129 2.153186 12.902529 4.016872 43 H 3.359291 7.332827 8.684259 7.746476 5.836375 44 H 7.099467 2.103222 2.150451 11.912612 4.961054 45 H 4.111195 8.214987 9.827264 5.633538 7.107928 46 H 2.449447 5.890257 8.050049 5.652385 4.881758 47 H 5.847228 9.636951 11.397938 3.494361 8.904535 48 H 4.844671 7.767294 9.924243 3.495017 7.272339 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583397 7.054601 5.333737 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688997 8.337945 6.626004 4.732208 27 C 5.223898 5.877169 7.086934 5.359102 4.123814 28 C 7.366372 7.826523 9.445902 7.698090 5.979929 29 C 6.586787 7.142390 8.357137 6.633833 5.509511 30 C 7.548997 8.030337 9.460028 7.706647 6.310261 31 C 8.923410 9.354748 10.760556 9.011846 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943601 6.408219 5.626190 43 H 4.947976 5.465543 7.199427 5.796791 3.498554 44 H 6.490815 4.462022 5.036969 7.289508 6.982586 45 H 6.362580 6.835325 8.594929 6.947802 4.863973 46 H 4.570996 5.313866 6.256696 4.578295 3.716736 47 H 8.305868 8.710988 10.422559 8.681286 6.876334 48 H 7.049163 7.596712 8.616374 6.950454 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309086 6.827792 4.543889 4.997727 22 C 6.662682 7.301188 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809831 1.470284 9.276088 9.178012 25 C 4.912315 4.342186 7.250770 5.585274 5.076639 26 C 9.127108 9.158261 2.511239 10.494064 10.524945 27 C 8.141647 7.607446 2.482774 9.440369 8.975642 28 C 10.326687 10.156570 3.780616 11.685561 11.535630 29 C 9.463126 8.776817 3.762801 10.745048 10.134837 30 C 10.483376 9.991460 4.273867 11.805609 11.364482 31 C 11.830069 11.210599 5.702420 13.137776 12.573773 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632058 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846259 4.098336 5.569162 4.994360 36 H 3.348041 3.009738 5.347772 4.130040 3.849012 37 H 4.528147 4.636827 4.296966 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803173 7.102692 4.405638 5.371487 43 H 7.581469 8.341008 2.220580 8.923392 9.593666 44 H 5.798615 4.892381 7.953318 6.368242 5.533441 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392127 6.661559 2.670899 8.643579 8.015159 47 H 11.250886 11.180222 4.655769 12.619484 12.558924 48 H 9.811378 8.868656 4.630109 11.037414 10.191858 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823616 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947028 0.000000 26 C 8.830085 3.025596 11.106154 1.403782 9.024608 27 C 8.033542 3.778126 9.784109 1.403217 7.808557 28 C 9.876275 4.409581 12.213755 2.425957 9.857688 29 C 9.168151 4.960033 11.019557 2.426841 8.752765 30 C 10.034836 5.219181 12.180249 2.803777 9.738256 31 C 11.263751 6.624105 13.452007 4.232348 10.818137 32 H 4.950267 4.211275 4.844381 5.688427 6.038171 33 H 3.198200 3.824873 6.132031 4.664005 3.871290 34 H 2.646797 4.614960 5.108078 6.065501 4.137735 35 H 6.410641 4.871328 5.727627 4.901479 6.527761 36 H 6.153627 5.781522 4.316187 6.398552 6.582317 37 H 7.009715 4.634089 5.932932 5.355604 7.593208 38 H 3.677139 5.671151 5.124484 5.635213 3.138935 39 H 4.687769 7.285970 3.372922 7.434890 4.276763 40 H 5.058226 8.515226 2.162735 9.990023 6.336397 41 H 5.779352 9.439993 2.145526 9.850678 5.539501 42 H 1.081145 6.945169 5.175810 8.213250 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471459 44 H 3.136753 8.480565 6.223363 8.508581 1.081491 45 H 8.948304 2.727845 11.342776 2.165836 9.368864 46 H 7.467762 4.044524 8.888545 2.147345 7.142373 47 H 10.706134 5.068221 13.198768 3.408811 10.746321 48 H 9.523098 5.902198 11.179705 3.409988 8.887972 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520847 8.394519 33 H 5.708902 5.020573 6.821943 6.255222 7.063160 34 H 7.066275 6.558259 8.293719 7.864108 8.652187 35 H 6.255147 4.669637 7.192832 5.859470 7.028254 36 H 7.706671 6.350827 8.763923 7.593299 8.719447 37 H 6.541373 5.516138 7.632994 6.771011 7.737950 38 H 6.935040 5.329287 7.797760 6.404600 7.571075 39 H 8.812805 7.054084 9.703377 8.131124 9.404821 40 H 11.149471 10.261999 12.389700 11.594123 12.599187 41 H 11.223880 9.516795 12.161596 10.598429 11.881927 42 H 9.152443 8.580838 10.278422 9.771155 10.565840 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583583 8.222348 10.304545 9.046086 10.061664 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382961 3.251868 0.000000 34 H 10.015379 2.606353 1.778875 0.000000 35 H 8.269195 3.059450 4.266355 4.749416 0.000000 36 H 9.998156 2.496823 4.716714 4.527014 1.776029 37 H 9.045577 2.473855 4.854831 4.877628 1.774130 38 H 8.740968 4.034335 2.601023 3.460932 3.492713 39 H 10.555317 4.319344 4.530199 4.581150 3.546234 40 H 13.958036 4.494155 6.149627 4.650795 6.438178 41 H 13.028372 5.806304 6.602088 6.116052 5.556434 42 H 11.840574 4.914941 3.580305 2.546705 6.846373 43 H 6.634977 5.143112 4.667222 5.397809 5.926896 44 H 11.045001 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867852 7.052027 6.736314 46 H 4.596554 5.573832 4.583405 6.086184 3.783281 47 H 2.676188 8.956406 7.685642 9.113510 8.221651 48 H 2.676179 8.048936 6.776246 8.410546 6.060083 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931221 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420181 7.187040 4.508446 5.357779 4.701721 43 H 6.815414 5.592393 6.667610 8.347276 9.354872 44 H 7.266354 8.338939 3.662965 4.661076 7.154618 45 H 8.031782 6.782171 7.433344 9.307404 11.178185 46 H 5.501034 4.869586 4.466211 6.052938 9.516955 47 H 9.758061 8.562472 8.810654 10.753764 13.285687 48 H 7.826475 7.161984 6.521032 8.117803 11.943928 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610394 0.000000 44 H 5.807101 4.167826 9.291377 0.000000 45 H 11.654816 9.148507 2.249663 10.009571 0.000000 46 H 8.508379 8.075563 4.798840 7.532955 4.298456 47 H 13.207278 11.061222 4.700575 11.198719 2.451503 48 H 10.550652 10.212731 6.348172 9.066523 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013193261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3072 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1285 574. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000481 -0.000003143 -0.000002078 2 9 0.000000316 -0.000002333 -0.000000722 3 9 -0.000000189 0.000001409 -0.000000224 4 8 -0.000000208 0.000001486 0.000000609 5 7 0.000000185 -0.000001093 0.000002778 6 7 0.000000083 -0.000000243 -0.000001383 7 7 -0.000000239 0.000000346 0.000003874 8 7 -0.000000051 -0.000000991 0.000005089 9 7 -0.000000290 0.000002425 -0.000000019 10 6 -0.000000053 0.000000083 0.000000101 11 6 0.000000093 -0.000000371 -0.000001681 12 6 0.000000088 -0.000001315 0.000001307 13 6 -0.000000068 0.000000412 -0.000000016 14 6 -0.000000032 0.000001094 -0.000002852 15 6 0.000000208 -0.000001056 -0.000001670 16 6 0.000000147 -0.000000742 -0.000000515 17 6 -0.000000229 0.000001980 0.000000395 18 6 0.000000169 -0.000001222 -0.000001416 19 6 0.000000065 -0.000000494 -0.000000476 20 6 -0.000000266 0.000002357 0.000000263 21 6 0.000000070 -0.000001879 0.000003856 22 6 0.000000402 -0.000002805 -0.000001865 23 6 -0.000000109 0.000001102 -0.000000138 24 6 0.000000056 -0.000000452 -0.000001159 25 6 -0.000000281 0.000000220 0.000005242 26 6 0.000000300 -0.000001330 -0.000001260 27 6 -0.000000134 0.000001231 -0.000000793 28 6 0.000000123 -0.000000599 -0.000001060 29 6 -0.000000169 0.000001973 -0.000000430 30 6 -0.000000076 0.000001042 -0.000000521 31 6 -0.000000250 0.000001808 -0.000000259 32 1 0.000000248 -0.000001356 -0.000002135 33 1 0.000000118 -0.000001499 0.000001438 34 1 0.000000270 -0.000002504 0.000000889 35 1 -0.000000153 0.000002072 -0.000002447 36 1 -0.000000075 0.000001575 -0.000002910 37 1 0.000000072 0.000000718 -0.000004103 38 1 -0.000000250 0.000001542 0.000001801 39 1 -0.000000394 0.000002944 0.000000651 40 1 0.000000203 -0.000001457 -0.000000819 41 1 -0.000000455 0.000003571 0.000000532 42 1 0.000000199 -0.000003068 0.000003521 43 1 0.000000522 -0.000003809 -0.000002027 44 1 -0.000000369 0.000001175 0.000006092 45 1 0.000000368 -0.000002647 -0.000001600 46 1 -0.000000219 0.000001924 -0.000000647 47 1 0.000000174 -0.000001338 -0.000001089 48 1 -0.000000400 0.000003258 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000022 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= 2.05D-11 DEPred=-3.02D-12 R=-6.77D+00 Trust test=-6.77D+00 RLast= 8.19D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.66477418D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90387 0.09613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.040529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714513 2.562701 2 9 0 -3.569189 -1.142763 1.731908 3 9 0 -7.010343 -1.112180 -1.438205 4 8 0 -0.873558 0.290269 -1.258480 5 7 0 -2.130713 2.040711 0.730747 6 7 0 1.550276 -1.017723 0.229861 7 7 0 -1.823373 2.743140 -0.382145 8 7 0 -3.484782 3.761557 0.751149 9 7 0 8.660957 0.929675 -1.670680 10 6 0 -1.561303 -0.209815 -0.138800 11 6 0 -0.886715 -1.562265 0.256176 12 6 0 -1.438145 0.801592 1.025630 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513699 -0.940733 15 6 0 0.478423 -1.383336 0.866209 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519362 -0.242483 -1.770090 18 6 0 2.652168 -0.968559 1.055227 19 6 0 -5.304170 -1.134883 0.170773 20 6 0 -4.851001 -0.456607 -2.113593 21 6 0 -3.122146 2.659646 1.390300 22 6 0 2.404218 -1.316040 2.361014 23 6 0 -5.722416 -0.899783 -1.130730 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665696 3.762724 -0.326433 26 6 0 5.113812 -0.522489 1.273532 27 6 0 4.033860 -0.212296 -0.863929 28 6 0 6.325765 -0.139221 0.723643 29 6 0 5.240866 0.172601 -1.425714 30 6 0 6.396816 0.211578 -0.633213 31 6 0 7.644688 0.607346 -1.205052 32 1 0 -1.527031 -2.012005 1.020956 33 1 0 -0.380154 1.026614 1.182501 34 1 0 -1.859326 0.401280 1.947619 35 1 0 -0.152186 -2.100517 -1.710748 36 1 0 -1.796841 -2.677964 -1.370242 37 1 0 -0.403921 -3.479713 -0.623556 38 1 0 -1.072260 1.245531 -1.315174 39 1 0 -2.815621 0.095721 -2.522176 40 1 0 -5.989075 -1.482686 0.934830 41 1 0 -5.210875 -0.286117 -3.121966 42 1 0 -3.535539 2.282942 2.315543 43 1 0 3.087330 -1.361050 3.197086 44 1 0 -2.679999 4.529054 -1.089426 45 1 0 5.080903 -0.791514 2.324001 46 1 0 3.135418 -0.243984 -1.469681 47 1 0 7.219380 -0.110139 1.337842 48 1 0 5.294574 0.443816 -2.474758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075917 3.634012 6.201279 2.932833 0.000000 6 N 2.562360 5.336731 8.722130 3.130650 4.811921 7 N 5.930665 4.755769 6.548543 2.772488 1.351441 8 N 7.156479 5.002137 6.401263 4.786119 2.189802 9 N 9.352683 12.862701 15.805469 9.564817 11.111318 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672592 2.969965 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229514 1.352117 3.591937 3.738426 3.484741 17 C 6.259413 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980077 4.400981 5.660118 19 C 6.536703 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661205 21 C 5.959275 3.843808 6.111071 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140504 5.872916 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641548 11.141221 5.201008 6.619005 25 C 7.072798 5.396005 6.623948 4.017265 2.090255 26 C 4.702403 8.717187 12.437700 6.551355 7.703749 27 C 4.977178 8.087675 11.095675 4.948837 6.754331 28 C 6.077503 9.996689 13.545183 7.479540 8.732936 29 C 6.294682 9.450811 12.318398 6.117842 7.904451 30 C 6.767070 10.331955 13.496379 7.297636 8.827506 31 C 8.191640 11.723466 14.757407 8.524313 10.067787 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270991 3.895894 7.443248 2.596929 2.072904 34 H 3.416335 2.313921 6.347230 3.356059 2.059650 35 H 4.384977 4.944196 6.934363 2.537869 5.198579 36 H 4.784386 3.888623 5.443978 3.110523 5.176052 37 H 3.821410 4.585681 7.064961 3.851812 5.940625 38 H 5.208252 4.606877 6.390209 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851440 40 H 6.938236 2.570356 2.609897 5.841447 5.229047 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866811 3.475229 6.139359 4.881653 2.131617 43 H 2.446111 6.819357 11.113543 6.186078 6.699461 44 H 8.005958 6.396881 7.120185 4.610760 3.131548 45 H 4.433125 8.677444 12.667093 7.032783 7.909953 46 H 4.909745 7.483965 10.182889 4.049928 6.147670 47 H 6.775523 10.845037 14.532568 8.508634 9.613478 48 H 7.118557 9.938791 12.446145 6.288780 8.243799 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717750 12.704479 0.000000 10 C 3.235822 2.974533 4.501509 10.399024 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588010 2.428959 3.609080 10.453630 1.547259 13 C 4.676164 3.424828 4.416698 11.841527 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317763 4.702994 12.939792 2.577683 17 C 5.504728 3.703608 4.731826 12.236994 2.548759 18 C 1.377612 5.989425 7.754264 6.865815 4.444629 19 C 6.855702 5.240299 5.255677 14.236507 3.867899 20 C 6.839808 4.733162 5.278845 13.590106 3.844845 21 C 6.058150 2.198941 1.324473 12.296500 3.606686 22 C 2.315172 6.471042 7.940653 7.774611 4.816446 23 C 7.399808 5.388303 5.502415 14.509304 4.332995 24 C 2.454826 6.710394 8.605261 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752712 4.127464 26 C 3.746104 7.844114 9.620901 4.833157 6.830051 27 C 2.830774 6.578290 8.656209 4.833733 5.641956 28 C 4.880664 8.714311 10.557634 3.511189 7.934395 29 C 4.216427 7.589479 9.682782 3.511438 6.933390 30 C 5.073957 8.604845 10.590788 2.591975 7.984590 31 C 6.468516 9.740790 11.732045 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968737 2.734495 4.159891 9.481125 2.160950 34 H 4.073039 3.303544 3.919835 11.137668 2.194402 35 H 2.799425 5.293304 7.178512 9.319612 2.833969 36 H 4.064470 5.510482 6.986907 11.066656 2.768336 37 H 3.257084 6.387255 7.988586 10.134653 3.502392 38 H 3.793039 1.917693 4.052202 9.744827 1.934180 39 H 5.279633 3.545859 4.959918 11.538301 2.710562 40 H 7.586500 6.078249 5.814406 15.074204 4.730544 41 H 7.581764 5.306429 5.862089 14.000433 4.714285 42 H 6.411706 3.228129 2.153186 12.902551 4.016870 43 H 3.359291 7.332822 8.684260 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912627 4.961054 45 H 4.111195 8.214989 9.827272 5.633538 7.107929 46 H 2.449447 5.890268 8.050062 5.652385 4.881762 47 H 5.847228 9.636957 11.397953 3.494361 8.904538 48 H 4.844671 7.767309 9.924261 3.495017 7.272343 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942847 5.583406 7.054602 5.333734 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689005 8.337947 6.626002 4.732209 27 C 5.223898 5.877180 7.086935 5.359098 4.123814 28 C 7.366372 7.826533 9.445904 7.698086 5.979929 29 C 6.586787 7.142403 8.357139 6.633828 5.509511 30 C 7.548997 8.030349 9.460030 7.706643 6.310261 31 C 8.923410 9.354761 10.760558 9.011841 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733029 3.787252 3.751532 39 H 3.766807 3.870739 2.131098 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943597 6.408217 5.626194 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835331 8.594930 6.947800 4.863973 46 H 4.570995 5.313877 6.256696 4.578290 3.716736 47 H 8.305868 8.710998 10.422560 8.681283 6.876334 48 H 7.049162 7.596725 8.616376 6.950448 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782010 4.309082 6.827799 4.543888 4.997723 22 C 6.662685 7.301188 1.373790 8.015561 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809830 1.470284 9.276090 9.178011 25 C 4.912317 4.342185 7.250772 5.585277 5.076638 26 C 9.127111 9.158260 2.511240 10.494067 10.524944 27 C 8.141649 7.607444 2.482774 9.440370 8.975639 28 C 10.326691 10.156568 3.780616 11.685563 11.535629 29 C 9.463128 8.776815 3.762801 10.745049 10.134834 30 C 10.483379 9.991459 4.273868 11.805610 11.364479 31 C 11.830072 11.210597 5.702421 13.137778 12.573770 32 H 2.737821 3.858825 4.307628 3.969753 4.826327 33 H 4.140020 4.492552 3.632064 5.471891 5.749144 34 H 2.893270 4.122075 4.798583 4.169403 5.116593 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348036 3.009738 5.347771 4.130034 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899904 4.938862 5.077744 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715224 4.803168 7.102702 4.405634 5.371481 43 H 7.581472 8.341007 2.220580 8.923396 9.593666 44 H 5.798617 4.892381 7.953319 6.368246 5.533442 45 H 9.240207 9.540837 2.745885 10.611505 10.883342 46 H 7.392128 6.661557 2.670899 8.643578 8.015156 47 H 11.250890 11.180221 4.655769 12.619487 12.558923 48 H 9.811379 8.868654 4.630109 11.037414 10.191854 21 22 23 24 25 21 C 0.000000 22 C 6.876704 0.000000 23 C 5.078044 8.854814 0.000000 24 C 7.823628 2.538609 9.812086 0.000000 25 C 2.091004 7.662913 5.632886 7.947035 0.000000 26 C 8.830097 3.025597 11.106154 1.403782 9.024615 27 C 8.033556 3.778126 9.784107 1.403217 7.808568 28 C 9.876290 4.409582 12.213755 2.425957 9.857697 29 C 9.168168 4.960033 11.019555 2.426841 8.752779 30 C 10.034853 5.219181 12.180248 2.803777 9.738269 31 C 11.263770 6.624105 13.452005 4.232348 10.818152 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664015 3.871289 34 H 2.646797 4.614964 5.108078 6.065512 4.137735 35 H 6.410640 4.871329 5.727621 4.901476 6.527760 36 H 6.153625 5.781523 4.316183 6.398549 6.582318 37 H 7.009714 4.634089 5.932930 5.355598 7.593208 38 H 3.677138 5.671146 5.124485 5.635214 3.138935 39 H 4.687764 7.285968 3.372922 7.434887 4.276760 40 H 5.058226 8.515230 2.162735 9.990026 6.336400 41 H 5.779347 9.439992 2.145526 9.850675 5.539500 42 H 1.081145 6.945175 5.175805 8.213264 3.150622 43 H 7.614989 1.080595 9.826209 2.948837 8.471455 44 H 3.136752 8.480561 6.223365 8.508586 1.081491 45 H 8.948314 2.727845 11.342778 2.165836 9.368868 46 H 7.467775 4.044524 8.888543 2.147345 7.142384 47 H 10.706149 5.068221 13.198768 3.408811 10.746330 48 H 9.523116 5.902198 11.179702 3.409988 8.887989 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708911 5.020587 6.821955 6.255238 7.063174 34 H 7.066286 6.558271 8.293731 7.864121 8.652200 35 H 6.255145 4.669632 7.192829 5.859464 7.028250 36 H 7.706668 6.350823 8.763920 7.593295 8.719443 37 H 6.541367 5.516130 7.632987 6.771002 7.737942 38 H 6.935039 5.329291 7.797761 6.404604 7.571078 39 H 8.812803 7.054081 9.703374 8.131121 9.404818 40 H 11.149475 10.262000 12.389704 11.594125 12.599190 41 H 11.223878 9.516791 12.161593 10.598424 11.881923 42 H 9.152459 8.580854 10.278440 9.771174 10.565860 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583587 8.222357 10.304552 9.046098 10.061675 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382977 3.251865 0.000000 34 H 10.015393 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266358 4.749417 0.000000 36 H 9.998151 2.496823 4.716715 4.527013 1.776029 37 H 9.045568 2.473856 4.854832 4.877628 1.774130 38 H 8.740972 4.034335 2.601023 3.460932 3.492714 39 H 10.555314 4.319346 4.530198 4.581149 3.546232 40 H 13.958038 4.494156 6.149628 4.650795 6.438173 41 H 13.028367 5.806307 6.602088 6.116051 5.556430 42 H 11.840596 4.914939 3.580307 2.546705 6.846371 43 H 6.634978 5.143113 4.667219 5.397813 5.926897 44 H 11.045014 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867858 7.052036 6.736313 46 H 4.596554 5.573831 4.583420 6.086196 3.783275 47 H 2.676188 8.956406 7.685653 9.113523 8.221648 48 H 2.676179 8.048935 6.776263 8.410560 6.060077 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931214 6.132751 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420176 7.187039 4.508445 5.357774 4.701718 43 H 6.815415 5.592394 6.667604 8.347273 9.354877 44 H 7.266356 8.338939 3.662965 4.661074 7.154622 45 H 8.031780 6.782168 7.433341 9.307401 11.178190 46 H 5.501030 4.869577 4.466216 6.052935 9.516955 47 H 9.758058 8.562466 8.810654 10.753761 13.285691 48 H 7.826470 7.161974 6.521039 8.117800 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610400 0.000000 44 H 5.807101 4.167826 9.291372 0.000000 45 H 11.654814 9.148521 2.249663 10.009572 0.000000 46 H 8.508374 8.075577 4.798840 7.532966 4.298456 47 H 13.207274 11.061240 4.700576 11.198725 2.451503 48 H 10.550646 10.212750 6.348172 9.066539 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011300230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3195 2882. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000506 -0.000003139 -0.000002135 2 9 0.000000324 -0.000002327 -0.000000689 3 9 -0.000000222 0.000001411 -0.000000220 4 8 -0.000000211 0.000001482 0.000000586 5 7 0.000000188 -0.000001038 0.000002750 6 7 0.000000078 -0.000000211 -0.000001444 7 7 -0.000000260 0.000000284 0.000003842 8 7 -0.000000019 -0.000000975 0.000005130 9 7 -0.000000250 0.000002459 -0.000000033 10 6 -0.000000094 0.000000038 0.000000154 11 6 0.000000046 -0.000000323 -0.000001707 12 6 0.000000078 -0.000001317 0.000001312 13 6 -0.000000099 0.000000417 -0.000000089 14 6 -0.000000026 0.000001083 -0.000002868 15 6 0.000000183 -0.000001099 -0.000001604 16 6 0.000000154 -0.000000724 -0.000000586 17 6 -0.000000162 0.000001960 0.000000492 18 6 0.000000111 -0.000001236 -0.000001337 19 6 0.000000086 -0.000000489 -0.000000427 20 6 -0.000000276 0.000002353 0.000000249 21 6 0.000000062 -0.000001900 0.000003904 22 6 0.000000405 -0.000002839 -0.000001825 23 6 -0.000000093 0.000001114 -0.000000152 24 6 0.000000077 -0.000000455 -0.000001149 25 6 -0.000000283 0.000000195 0.000005243 26 6 0.000000423 -0.000001325 -0.000001245 27 6 -0.000000096 0.000001270 -0.000000919 28 6 0.000000136 -0.000000536 -0.000001284 29 6 0.000000045 0.000001992 -0.000000305 30 6 0.000000033 0.000001085 -0.000000560 31 6 -0.000000610 0.000001680 -0.000000102 32 1 0.000000263 -0.000001360 -0.000002130 33 1 0.000000116 -0.000001497 0.000001438 34 1 0.000000280 -0.000002497 0.000000876 35 1 -0.000000155 0.000002071 -0.000002439 36 1 -0.000000068 0.000001579 -0.000002906 37 1 0.000000070 0.000000717 -0.000004099 38 1 -0.000000242 0.000001556 0.000001795 39 1 -0.000000401 0.000002929 0.000000643 40 1 0.000000194 -0.000001450 -0.000000822 41 1 -0.000000464 0.000003568 0.000000521 42 1 0.000000212 -0.000003045 0.000003508 43 1 0.000000533 -0.000003811 -0.000002033 44 1 -0.000000372 0.000001184 0.000006073 45 1 0.000000346 -0.000002663 -0.000001580 46 1 -0.000000244 0.000001919 -0.000000641 47 1 0.000000127 -0.000001347 -0.000001089 48 1 -0.000000433 0.000003256 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000049 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= 1.41D-11 DEPred=-1.04D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.60056146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47785 0.52215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 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1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92770 0.00000 0.00000 0.00001 0.00001 1.92771 D64 -1.24522 0.00000 0.00000 0.00001 0.00001 -1.24522 D65 -2.17224 0.00000 0.00000 0.00001 0.00001 -2.17223 D66 0.93802 0.00000 0.00000 0.00001 0.00001 0.93803 D67 -0.11002 0.00000 0.00000 0.00000 0.00001 -0.11001 D68 3.00024 0.00000 0.00000 0.00001 0.00001 3.00025 D69 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 0.00000 -0.00000 -0.00000 -0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11816 -0.00000 -0.00000 -0.00000 -0.00000 -3.11816 D90 0.02378 0.00000 -0.00000 -0.00000 -0.00000 0.02378 D91 0.02252 0.00000 -0.00000 -0.00000 -0.00000 0.02252 D92 -3.11873 0.00000 -0.00000 -0.00000 -0.00000 -3.11873 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D107 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.747272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714533 2.562695 2 9 0 -3.569185 -1.142755 1.731912 3 9 0 -7.010349 -1.112171 -1.438190 4 8 0 -0.873559 0.290259 -1.258489 5 7 0 -2.130702 2.040709 0.730739 6 7 0 1.550273 -1.017727 0.229860 7 7 0 -1.823366 2.743134 -0.382157 8 7 0 -3.484762 3.761563 0.751144 9 7 0 8.660950 0.929704 -1.670666 10 6 0 -1.561302 -0.209821 -0.138805 11 6 0 -0.886717 -1.562271 0.256172 12 6 0 -1.438137 0.801589 1.025623 13 6 0 -3.038211 -0.457605 -0.476236 14 6 0 -0.805315 -2.513706 -0.940736 15 6 0 0.478421 -1.383345 0.866205 16 6 0 -3.968980 -0.907486 0.461860 17 6 0 -3.519366 -0.242487 -1.770089 18 6 0 2.652165 -0.968566 1.055226 19 6 0 -5.304172 -1.134874 0.170783 20 6 0 -4.851007 -0.456608 -2.113587 21 6 0 -3.122127 2.659652 1.390296 22 6 0 2.404216 -1.316056 2.361010 23 6 0 -5.722421 -0.899777 -1.130720 24 6 0 3.948873 -0.565544 0.491438 25 6 0 -2.665683 3.762722 -0.326443 26 6 0 5.113807 -0.522488 1.273535 27 6 0 4.033857 -0.212291 -0.863926 28 6 0 6.325759 -0.139213 0.723649 29 6 0 5.240862 0.172613 -1.425708 30 6 0 6.396811 0.211592 -0.633206 31 6 0 7.644682 0.607367 -1.205042 32 1 0 -1.527034 -2.012010 1.020952 33 1 0 -0.380145 1.026608 1.182490 34 1 0 -1.859317 0.401281 1.947613 35 1 0 -0.152188 -2.100527 -1.710751 36 1 0 -1.796846 -2.677968 -1.370246 37 1 0 -0.403928 -3.479721 -0.623559 38 1 0 -1.072259 1.245521 -1.315185 39 1 0 -2.815627 0.095711 -2.522178 40 1 0 -5.989075 -1.482672 0.934843 41 1 0 -5.210883 -0.286120 -3.121960 42 1 0 -3.535517 2.282953 2.315544 43 1 0 3.087328 -1.361071 3.197083 44 1 0 -2.679988 4.529049 -1.089438 45 1 0 5.080899 -0.791517 2.324003 46 1 0 3.135416 -0.243981 -1.469679 47 1 0 7.219374 -0.110130 1.337849 48 1 0 5.294569 0.443833 -2.474751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611016 4.273457 6.297563 0.000000 5 N 5.075925 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336726 8.722131 3.130651 4.811911 7 N 5.930674 4.755766 6.548540 2.772487 1.351441 8 N 7.156485 5.002137 6.401268 4.786121 2.189802 9 N 9.352683 12.862691 15.805471 9.564812 11.111293 10 C 3.861519 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672599 2.969964 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919236 14 C 3.916171 4.081854 6.380769 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738425 3.484741 17 C 6.259414 3.616210 3.612959 2.746971 3.659988 18 C 2.538000 6.260467 9.980077 4.400983 5.660111 19 C 6.536700 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661206 21 C 5.959280 3.843808 6.111076 4.205490 1.342025 22 C 1.711993 6.008937 10.154286 5.140509 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641541 11.141221 5.201009 6.618991 25 C 7.072807 5.396003 6.623948 4.017265 2.090255 26 C 4.702403 8.717179 12.437699 6.551356 7.703734 27 C 4.977178 8.087669 11.095677 4.948835 6.754313 28 C 6.077504 9.996680 13.545183 7.479539 8.732917 29 C 6.294682 9.450804 12.318401 6.117839 7.904429 30 C 6.767070 10.331946 13.496380 7.297633 8.827485 31 C 8.191640 11.723457 14.757408 8.524309 10.067762 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.271001 3.895893 7.443248 2.596929 2.072904 34 H 3.416339 2.313920 6.347230 3.356059 2.059650 35 H 4.384973 4.944201 6.934371 2.537868 5.198579 36 H 4.784383 3.888631 5.443984 3.110518 5.176052 37 H 3.821404 4.585685 7.064964 3.851810 5.940625 38 H 5.208261 4.606876 6.390208 0.977354 2.436889 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866814 3.475232 6.139368 4.881655 2.131617 43 H 2.446111 6.819352 11.113541 6.186084 6.699462 44 H 8.005968 6.396878 7.120184 4.610759 3.131548 45 H 4.433125 8.677436 12.667091 7.032785 7.909942 46 H 4.909745 7.483960 10.182892 4.049925 6.147653 47 H 6.775522 10.845027 14.532567 8.508633 9.613460 48 H 7.118557 9.938784 12.446149 6.288775 8.243775 6 7 8 9 10 6 N 0.000000 7 N 5.089212 0.000000 8 N 6.961676 2.254286 0.000000 9 N 7.613554 10.717726 12.704444 0.000000 10 C 3.235819 2.974532 4.501510 10.399016 0.000000 11 C 2.497227 4.452111 5.944581 10.053884 1.562112 12 C 3.588000 2.428959 3.609080 10.453609 1.547259 13 C 4.676162 3.424826 4.416702 11.841522 1.535095 14 C 3.026061 5.383568 7.030000 10.099507 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525227 4.317760 4.702996 12.939786 2.577683 17 C 5.504728 3.703607 4.731831 12.236993 2.548759 18 C 1.377612 5.989421 7.754255 6.865814 4.444627 19 C 6.855700 5.240296 5.255680 14.236504 3.867899 20 C 6.839809 4.733160 5.278852 13.590107 3.844845 21 C 6.058140 2.198941 1.324473 12.296468 3.606688 22 C 2.315172 6.471046 7.940652 7.774610 4.816447 23 C 7.399809 5.388300 5.502420 14.509304 4.332995 24 C 2.454827 6.710384 8.605244 5.395751 5.557497 25 C 6.398160 1.323693 1.353545 11.752682 4.127464 26 C 3.746104 7.844104 9.620882 4.833157 6.830047 27 C 2.830774 6.578274 8.656188 4.833733 5.641950 28 C 4.880664 8.714296 10.557610 3.511188 7.934390 29 C 4.216428 7.589459 9.682756 3.511437 6.933384 30 C 5.073957 8.604826 10.590760 2.591975 7.984584 31 C 6.468515 9.740768 11.732013 1.163403 9.303483 32 H 3.329300 4.966681 6.102429 10.940452 2.143384 33 H 2.968724 2.734496 4.159890 9.481101 2.160950 34 H 4.073029 3.303543 3.919835 11.137647 2.194401 35 H 2.799428 5.293301 7.178514 9.319619 2.833970 36 H 4.064473 5.510478 6.986911 11.066663 2.768335 37 H 3.257091 6.387253 7.988588 10.134667 3.502392 38 H 3.793037 1.917693 4.052203 9.744817 1.934180 39 H 5.279634 3.545859 4.959924 11.538302 2.710562 40 H 7.586498 6.078245 5.814408 15.074199 4.730544 41 H 7.581766 5.306428 5.862096 14.000437 4.714285 42 H 6.411694 3.228129 2.153186 12.902517 4.016873 43 H 3.359291 7.332828 8.684259 7.746476 5.836376 44 H 7.099464 2.103222 2.150451 11.912598 4.961053 45 H 4.111195 8.214982 9.827256 5.633538 7.107927 46 H 2.449447 5.890252 8.050043 5.652385 4.881757 47 H 5.847228 9.636943 11.397927 3.494361 8.904533 48 H 4.844671 7.767286 9.924232 3.495017 7.272336 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457006 5.914968 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175824 21 C 4.909983 2.534010 3.634319 6.129026 5.439158 22 C 3.914231 4.585996 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583394 7.054600 5.333738 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174340 6.688992 8.337944 6.626006 4.732209 27 C 5.223898 5.877165 7.086933 5.359104 4.123814 28 C 7.366372 7.826518 9.445900 7.698092 5.979929 29 C 6.586787 7.142385 8.357136 6.633835 5.509511 30 C 7.548997 8.030331 9.460026 7.706649 6.310261 31 C 8.923410 9.354742 10.760554 9.011848 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795885 1.092973 3.466926 4.150022 2.577798 34 H 2.768115 1.089819 2.828873 4.236819 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608226 6.468623 41 H 5.633716 5.711319 3.427793 5.397121 7.034028 42 H 5.103224 2.873558 3.943603 6.408221 5.626190 43 H 4.947976 5.465544 7.199427 5.796791 3.498554 44 H 6.490814 4.462021 5.036970 7.289507 6.982585 45 H 6.362580 6.835321 8.594928 6.947804 4.863974 46 H 4.570996 5.313862 6.256695 4.578296 3.716736 47 H 8.305868 8.710983 10.422557 8.681288 6.876334 48 H 7.049163 7.596706 8.616373 6.950455 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782013 4.309088 6.827789 4.543892 4.997729 22 C 6.662682 7.301189 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925288 7.809831 1.470284 9.276087 9.178012 25 C 4.912316 4.342187 7.250766 5.585276 5.076640 26 C 9.127106 9.158260 2.511240 10.494063 10.524945 27 C 8.141646 7.607445 2.482774 9.440368 8.975642 28 C 10.326685 10.156568 3.780616 11.685559 11.535630 29 C 9.463124 8.776816 3.762801 10.745047 10.134837 30 C 10.483374 9.991459 4.273868 11.805607 11.364481 31 C 11.830067 11.210597 5.702420 13.137774 12.573772 32 H 2.737820 3.858822 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632055 5.471891 5.749144 34 H 2.893270 4.122076 4.798574 4.169403 5.116594 35 H 4.550987 3.846260 4.098337 5.569164 4.994361 36 H 3.348043 3.009738 5.347773 4.130042 3.849013 37 H 4.528148 4.636828 4.296967 5.490143 5.579956 38 H 4.022974 2.899903 4.938863 5.077742 4.220619 39 H 3.352776 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715230 4.803176 7.102689 4.405642 5.371490 43 H 7.581469 8.341009 2.220580 8.923392 9.593666 44 H 5.798615 4.892382 7.953315 6.368243 5.533442 45 H 9.240202 9.540838 2.745886 10.611500 10.883342 46 H 7.392125 6.661559 2.670899 8.643578 8.015159 47 H 11.250884 11.180220 4.655769 12.619482 12.558923 48 H 9.811376 8.868655 4.630109 11.037413 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078049 8.854812 0.000000 24 C 7.823610 2.538609 9.812086 0.000000 25 C 2.091004 7.662916 5.632886 7.947022 0.000000 26 C 8.830077 3.025597 11.106153 1.403782 9.024601 27 C 8.033535 3.778126 9.784108 1.403217 7.808550 28 C 9.876266 4.409582 12.213754 2.425957 9.857678 29 C 9.168143 4.960033 11.019556 2.426841 8.752756 30 C 10.034826 5.219181 12.180248 2.803777 9.738245 31 C 11.263740 6.624105 13.452005 4.232348 10.818125 32 H 4.950268 4.211275 4.844381 5.688427 6.038172 33 H 3.198200 3.824873 6.132031 4.664000 3.871290 34 H 2.646797 4.614960 5.108078 6.065498 4.137734 35 H 6.410642 4.871328 5.727628 4.901480 6.527760 36 H 6.153629 5.781522 4.316188 6.398553 6.582317 37 H 7.009716 4.634088 5.932933 5.355606 7.593207 38 H 3.677139 5.671153 5.124484 5.635211 3.138935 39 H 4.687770 7.285971 3.372922 7.434890 4.276764 40 H 5.058228 8.515225 2.162735 9.990022 6.336398 41 H 5.779354 9.439993 2.145526 9.850678 5.539502 42 H 1.081145 6.945168 5.175814 8.213244 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471460 44 H 3.136752 8.480565 6.223364 8.508575 1.081491 45 H 8.948297 2.727845 11.342775 2.165836 9.368858 46 H 7.467756 4.044524 8.888545 2.147345 7.142367 47 H 10.706124 5.068221 13.198766 3.408811 10.746311 48 H 9.523089 5.902198 11.179704 3.409988 8.887962 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520847 8.394519 33 H 5.708896 5.020567 6.821937 6.255216 7.063153 34 H 7.066271 6.558256 8.293714 7.864104 8.652182 35 H 6.255148 4.669638 7.192834 5.859471 7.028256 36 H 7.706672 6.350828 8.763925 7.593301 8.719449 37 H 6.541376 5.516141 7.632998 6.771015 7.737954 38 H 6.935038 5.329284 7.797756 6.404596 7.571071 39 H 8.812805 7.054083 9.703377 8.131124 9.404820 40 H 11.149469 10.261998 12.389699 11.594122 12.599186 41 H 11.223880 9.516795 12.161596 10.598429 11.881927 42 H 9.152436 8.580832 10.278413 9.771147 10.565831 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583575 8.222340 10.304535 9.046076 10.061653 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410527 2.159900 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382954 3.251868 0.000000 34 H 10.015373 2.606354 1.778875 0.000000 35 H 8.269197 3.059450 4.266354 4.749416 0.000000 36 H 9.998158 2.496823 4.716713 4.527015 1.776029 37 H 9.045581 2.473855 4.854830 4.877628 1.774130 38 H 8.740963 4.034335 2.601023 3.460932 3.492712 39 H 10.555316 4.319343 4.530199 4.581150 3.546234 40 H 13.958034 4.494155 6.149627 4.650794 6.438180 41 H 13.028371 5.806303 6.602089 6.116052 5.556436 42 H 11.840563 4.914944 3.580305 2.546705 6.846375 43 H 6.634977 5.143112 4.667222 5.397810 5.926895 44 H 11.044988 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844876 5.867847 7.052023 6.736316 46 H 4.596554 5.573832 4.583400 6.086181 3.783281 47 H 2.676188 8.956407 7.685636 9.113505 8.221652 48 H 2.676179 8.048936 6.776239 8.410541 6.060085 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712193 2.412100 0.000000 40 H 4.931223 6.132755 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420184 7.187042 4.508446 5.357781 4.701725 43 H 6.815413 5.592392 6.667612 8.347277 9.354871 44 H 7.266354 8.338938 3.662964 4.661076 7.154619 45 H 8.031784 6.782175 7.433342 9.307404 11.178184 46 H 5.501035 4.869588 4.466208 6.052937 9.516954 47 H 9.758063 8.562476 8.810650 10.753763 13.285685 48 H 7.826477 7.161987 6.521028 8.117802 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485520 7.610394 0.000000 44 H 5.807102 4.167826 9.291378 0.000000 45 H 11.654816 9.148500 2.249663 10.009564 0.000000 46 H 8.508379 8.075558 4.798840 7.532949 4.298456 47 H 13.207277 11.061211 4.700576 11.198708 2.451503 48 H 10.550651 10.212723 6.348173 9.066512 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741273 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014042054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3118 1898. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000403 -0.000003127 -0.000002079 2 9 0.000000304 -0.000002319 -0.000000801 3 9 -0.000000117 0.000001422 -0.000000212 4 8 -0.000000190 0.000001482 0.000000588 5 7 -0.000000176 -0.000000921 0.000003058 6 7 0.000000096 -0.000000228 -0.000001325 7 7 -0.000000113 0.000000378 0.000003671 8 7 -0.000000080 -0.000001269 0.000005372 9 7 -0.000000293 0.000002427 -0.000000025 10 6 0.000000054 0.000000099 0.000000052 11 6 0.000000157 -0.000000424 -0.000001649 12 6 0.000000129 -0.000001377 0.000001316 13 6 0.000000004 0.000000427 0.000000079 14 6 -0.000000016 0.000001108 -0.000002847 15 6 0.000000188 -0.000001072 -0.000001671 16 6 0.000000055 -0.000000814 -0.000000296 17 6 -0.000000310 0.000002005 0.000000220 18 6 0.000000287 -0.000001165 -0.000001571 19 6 0.000000070 -0.000000480 -0.000000529 20 6 -0.000000322 0.000002341 0.000000278 21 6 0.000000069 -0.000001916 0.000003897 22 6 0.000000402 -0.000002811 -0.000001881 23 6 -0.000000143 0.000001090 -0.000000139 24 6 0.000000114 -0.000000431 -0.000001185 25 6 -0.000000170 0.000000325 0.000005039 26 6 0.000000055 -0.000001379 -0.000001288 27 6 -0.000000136 0.000001192 -0.000000614 28 6 0.000000090 -0.000000669 -0.000000812 29 6 -0.000000397 0.000001956 -0.000000526 30 6 -0.000000161 0.000001043 -0.000000601 31 6 0.000000011 0.000001881 -0.000000359 32 1 0.000000223 -0.000001346 -0.000002132 33 1 0.000000138 -0.000001502 0.000001431 34 1 0.000000263 -0.000002514 0.000000884 35 1 -0.000000159 0.000002070 -0.000002444 36 1 -0.000000092 0.000001574 -0.000002915 37 1 0.000000065 0.000000730 -0.000004100 38 1 -0.000000266 0.000001522 0.000001830 39 1 -0.000000361 0.000002957 0.000000642 40 1 0.000000218 -0.000001452 -0.000000827 41 1 -0.000000439 0.000003571 0.000000546 42 1 0.000000274 -0.000003005 0.000003346 43 1 0.000000545 -0.000003813 -0.000001999 44 1 -0.000000370 0.000001201 0.000006069 45 1 0.000000389 -0.000002635 -0.000001640 46 1 -0.000000181 0.000001933 -0.000000647 47 1 0.000000257 -0.000001328 -0.000001070 48 1 -0.000000367 0.000003266 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000036 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= -2.09D-11 DEPred=-4.75D-12 R= 4.41D+00 Trust test= 4.41D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.15318025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930374D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 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0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 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=-3.136570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562697 2 9 0 -3.569188 -1.142772 1.731903 3 9 0 -7.010341 -1.112180 -1.438211 4 8 0 -0.873559 0.290280 -1.258477 5 7 0 -2.130719 2.040709 0.730759 6 7 0 1.550277 -1.017721 0.229857 7 7 0 -1.823380 2.743146 -0.382129 8 7 0 -3.484793 3.761551 0.751169 9 7 0 8.660968 0.929651 -1.670683 10 6 0 -1.561303 -0.209811 -0.138799 11 6 0 -0.886713 -1.562262 0.256170 12 6 0 -1.438149 0.801590 1.025636 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513690 -0.940743 15 6 0 0.478424 -1.383333 0.866204 16 6 0 -3.968980 -0.907494 0.461851 17 6 0 -3.519362 -0.242474 -1.770090 18 6 0 2.652169 -0.968555 1.055224 19 6 0 -5.304169 -1.134888 0.170768 20 6 0 -4.851001 -0.456599 -2.113595 21 6 0 -3.122155 2.659637 1.390314 22 6 0 2.404218 -1.316034 2.361010 23 6 0 -5.722416 -0.899782 -1.130734 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665706 3.762727 -0.326412 26 6 0 5.113805 -0.522448 1.273541 27 6 0 4.033873 -0.212340 -0.863942 28 6 0 6.325760 -0.139187 0.723651 29 6 0 5.240881 0.172551 -1.425728 30 6 0 6.396822 0.211567 -0.633216 31 6 0 7.644697 0.607327 -1.205056 32 1 0 -1.527028 -2.012006 1.020948 33 1 0 -0.380158 1.026615 1.182508 34 1 0 -1.859329 0.401273 1.947622 35 1 0 -0.152184 -2.100504 -1.710756 36 1 0 -1.796838 -2.677955 -1.370252 37 1 0 -0.403916 -3.479705 -0.623570 38 1 0 -1.072263 1.245542 -1.315166 39 1 0 -2.815622 0.095734 -2.522174 40 1 0 -5.989074 -1.482696 0.934823 41 1 0 -5.210875 -0.286105 -3.121967 42 1 0 -3.535548 2.282927 2.315554 43 1 0 3.087329 -1.361046 3.197083 44 1 0 -2.680011 4.529061 -1.089400 45 1 0 5.080888 -0.791435 2.324019 46 1 0 3.135438 -0.244057 -1.469703 47 1 0 7.219368 -0.110074 1.337859 48 1 0 5.294597 0.443731 -2.474781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611005 4.273456 6.297563 0.000000 5 N 5.075910 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336732 8.722131 3.130653 4.811926 7 N 5.930657 4.755769 6.548542 2.772489 1.351441 8 N 7.156470 5.002135 6.401260 4.786120 2.189802 9 N 9.352683 12.862707 15.805475 9.564826 11.111340 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672585 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420111 2.919235 14 C 3.916177 4.081848 6.380763 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400981 5.660121 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959267 3.843806 6.111068 4.205488 1.342025 22 C 1.711993 6.008941 10.154287 5.140501 5.872912 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641550 11.141222 5.201011 6.619013 25 C 7.072791 5.396004 6.623946 4.017266 2.090255 26 C 4.702403 8.717182 12.437697 6.551348 7.703734 27 C 4.977178 8.087686 11.095682 4.948856 6.754369 28 C 6.077503 9.996687 13.545182 7.479536 8.732928 29 C 6.294682 9.450822 12.318407 6.117860 7.904489 30 C 6.767070 10.331960 13.496383 7.297643 8.827523 31 C 8.191640 11.723472 14.757412 8.524321 10.067806 32 H 2.767166 2.330545 6.076501 3.305045 4.107694 33 H 3.270983 3.895894 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944195 6.934362 2.537870 5.198580 36 H 4.784388 3.888621 5.443977 3.110524 5.176051 37 H 3.821415 4.585679 7.064960 3.851812 5.940625 38 H 5.208247 4.606876 6.390209 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475226 6.139356 4.881652 2.131617 43 H 2.446110 6.819356 11.113542 6.186075 6.699457 44 H 8.005951 6.396880 7.120184 4.610761 3.131548 45 H 4.433124 8.677433 12.667086 7.032768 7.909917 46 H 4.909746 7.483982 10.182901 4.049962 6.147732 47 H 6.775522 10.845031 14.532564 8.508626 9.613458 48 H 7.118558 9.938806 12.446158 6.288806 8.243855 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613555 10.717774 12.704508 0.000000 10 C 3.235824 2.974533 4.501508 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588015 2.428959 3.609080 10.453645 1.547259 13 C 4.676165 3.424828 4.416697 11.841534 1.535095 14 C 3.026055 5.383571 7.029997 10.099494 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525231 4.317762 4.702991 12.939798 2.577683 17 C 5.504729 3.703608 4.731824 12.237001 2.548759 18 C 1.377612 5.989428 7.754267 6.865815 4.444630 19 C 6.855703 5.240299 5.255674 14.236513 3.867899 20 C 6.839809 4.733162 5.278843 13.590112 3.844845 21 C 6.058156 2.198942 1.324473 12.296525 3.606686 22 C 2.315172 6.471038 7.940649 7.774611 4.816444 23 C 7.399809 5.388303 5.502412 14.509310 4.332995 24 C 2.454827 6.710402 8.605270 5.395752 5.557503 25 C 6.398174 1.323693 1.353545 11.752741 4.127465 26 C 3.746105 7.844099 9.620884 4.833157 6.830045 27 C 2.830774 6.578332 8.656254 4.833733 5.641971 28 C 4.880665 8.714303 10.557626 3.511189 7.934392 29 C 4.216428 7.589522 9.682830 3.511438 6.933405 30 C 5.073957 8.604863 10.590809 2.591975 7.984596 31 C 6.468516 9.740812 11.732071 1.163403 9.303497 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968743 2.734494 4.159891 9.481142 2.160950 34 H 4.073043 3.303544 3.919835 11.137682 2.194401 35 H 2.799423 5.293306 7.178513 9.319608 2.833969 36 H 4.064469 5.510483 6.986906 11.066652 2.768336 37 H 3.257080 6.387256 7.988585 10.134643 3.502392 38 H 3.793043 1.917695 4.052203 9.744843 1.934180 39 H 5.279634 3.545860 4.959917 11.538309 2.710563 40 H 7.586501 6.078248 5.814403 15.074209 4.730544 41 H 7.581765 5.306429 5.862087 14.000439 4.714285 42 H 6.411710 3.228129 2.153186 12.902575 4.016869 43 H 3.359291 7.332818 8.684255 7.746476 5.836372 44 H 7.099477 2.103222 2.150451 11.912659 4.961054 45 H 4.111196 8.214951 9.827229 5.633538 7.107915 46 H 2.449447 5.890338 8.050133 5.652385 4.881788 47 H 5.847229 9.636935 11.397928 3.494361 8.904530 48 H 4.844671 7.767374 9.924332 3.495017 7.272365 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583412 7.054604 5.333732 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174340 6.688993 8.337942 6.626009 4.732209 27 C 5.223898 5.877209 7.086948 5.359084 4.123814 28 C 7.366373 7.826527 9.445901 7.698091 5.979929 29 C 6.586787 7.142431 8.357151 6.633815 5.509512 30 C 7.548998 8.030361 9.460035 7.706639 6.310261 31 C 8.923410 9.354775 10.760564 9.011836 7.720641 32 H 1.094147 2.815003 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236817 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653955 4.951715 40 H 5.147910 5.092851 3.427756 5.608219 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943595 6.408214 5.626193 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289510 6.982585 45 H 6.362581 6.835303 8.594919 6.947815 4.863974 46 H 4.570996 5.313924 6.256717 4.578265 3.716737 47 H 8.305869 8.710983 10.422554 8.681292 6.876334 48 H 7.049163 7.596765 8.616394 6.950428 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309081 6.827802 4.543886 4.997721 22 C 6.662684 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178012 25 C 4.912316 4.342185 7.250775 5.585275 5.076637 26 C 9.127107 9.158256 2.511240 10.494064 10.524940 27 C 8.141660 7.607455 2.482774 9.440379 8.975649 28 C 10.326689 10.156566 3.780616 11.685562 11.535627 29 C 9.463139 8.776827 3.762801 10.745059 10.134844 30 C 10.483383 9.991464 4.273868 11.805615 11.364484 31 C 11.830078 11.210604 5.702421 13.137783 12.573776 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471891 5.749143 34 H 2.893271 4.122075 4.798585 4.169404 5.116593 35 H 4.550981 3.846256 4.098335 5.569156 4.994355 36 H 3.348034 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296962 5.490138 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715221 4.803166 7.102704 4.405631 5.371478 43 H 7.581470 8.341006 2.220580 8.923394 9.593665 44 H 5.798616 4.892381 7.953322 6.368245 5.533441 45 H 9.240197 9.540827 2.745885 10.611496 10.883333 46 H 7.392145 6.661577 2.670899 8.643593 8.015172 47 H 11.250885 11.180215 4.655769 12.619482 12.558918 48 H 9.811395 8.868672 4.630109 11.037428 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823636 2.538609 9.812088 0.000000 25 C 2.091004 7.662909 5.632885 7.947044 0.000000 26 C 8.830081 3.025596 11.106151 1.403782 9.024598 27 C 8.033596 3.778126 9.784116 1.403217 7.808614 28 C 9.876282 4.409581 12.213754 2.425958 9.857689 29 C 9.168210 4.960033 11.019564 2.426841 8.752828 30 C 10.034872 5.219181 12.180252 2.803777 9.738290 31 C 11.263792 6.624105 13.452011 4.232348 10.818178 32 H 4.950263 4.211275 4.844383 5.688427 6.038170 33 H 3.198201 3.824868 6.132031 4.664022 3.871289 34 H 2.646796 4.614961 5.108078 6.065516 4.137734 35 H 6.410640 4.871331 5.727620 4.901475 6.527762 36 H 6.153623 5.781524 4.316182 6.398548 6.582318 37 H 7.009712 4.634092 5.932929 5.355595 7.593208 38 H 3.677138 5.671143 5.124485 5.635218 3.138936 39 H 4.687763 7.285966 3.372922 7.434890 4.276761 40 H 5.058223 8.515229 2.162735 9.990028 6.336398 41 H 5.779345 9.439991 2.145526 9.850676 5.539499 42 H 1.081145 6.945171 5.175802 8.213272 3.150622 43 H 7.614985 1.080595 9.826208 2.948837 8.471451 44 H 3.136753 8.480557 6.223364 8.508595 1.081491 45 H 8.948274 2.727844 11.342769 2.165836 9.368826 46 H 7.467838 4.044525 8.888557 2.147345 7.142458 47 H 10.706127 5.068220 13.198764 3.408811 10.746306 48 H 9.523177 5.902198 11.179716 3.409988 8.888062 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708898 5.020621 6.821948 6.255270 7.063188 34 H 7.066275 6.558296 8.293725 7.864146 8.652211 35 H 6.255152 4.669618 7.192834 5.859452 7.028247 36 H 7.706675 6.350811 8.763924 7.593284 8.719440 37 H 6.541379 5.516106 7.632994 6.770980 7.737934 38 H 6.935029 5.329319 7.797756 6.404633 7.571090 39 H 8.812798 7.054093 9.703372 8.131134 9.404824 40 H 11.149471 10.262009 12.389703 11.594133 12.599194 41 H 11.223874 9.516800 12.161591 10.598434 11.881927 42 H 9.152444 8.580891 10.278433 9.771212 10.565877 43 H 2.917168 4.325206 4.254203 5.325420 5.300666 44 H 9.583570 8.222405 10.304543 9.046150 10.061698 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382992 3.251865 0.000000 34 H 10.015405 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045558 2.473855 4.854832 4.877627 1.774130 38 H 8.740986 4.034335 2.601022 3.460932 3.492715 39 H 10.555321 4.319347 4.530198 4.581150 3.546232 40 H 13.958043 4.494155 6.149628 4.650795 6.438171 41 H 13.028372 5.806307 6.602088 6.116051 5.556430 42 H 11.840617 4.914936 3.580307 2.546705 6.846370 43 H 6.634978 5.143112 4.667216 5.397809 5.926899 44 H 11.045043 6.969110 4.766342 5.189957 7.122297 45 H 4.580832 6.844877 5.867825 7.052009 6.736328 46 H 4.596554 5.573830 4.583476 6.086235 3.783247 47 H 2.676188 8.956407 7.685636 9.113508 8.221657 48 H 2.676179 8.048934 6.776309 8.410595 6.060057 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931212 6.132749 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420173 7.187036 4.508445 5.357772 4.701715 43 H 6.815416 5.592396 6.667601 8.347272 9.354876 44 H 7.266357 8.338940 3.662966 4.661074 7.154620 45 H 8.031794 6.782194 7.433317 9.307391 11.178182 46 H 5.501009 4.869536 4.466267 6.052956 9.516968 47 H 9.758066 8.562481 8.810641 10.753755 13.285687 48 H 7.826453 7.161940 6.521082 8.117820 11.943942 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807101 4.167826 9.291368 0.000000 45 H 11.654806 9.148482 2.249661 10.009528 0.000000 46 H 8.508389 8.075635 4.798841 7.533043 4.298456 47 H 13.207270 11.061219 4.700574 11.198700 2.451503 48 H 10.550661 10.212806 6.348173 9.066619 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008836609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 661. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000489 -0.000003108 -0.000002183 2 9 0.000000296 -0.000002309 -0.000000764 3 9 -0.000000226 0.000001408 -0.000000222 4 8 -0.000000213 0.000001519 0.000000609 5 7 0.000000235 -0.000001000 0.000002704 6 7 0.000000069 -0.000000256 -0.000001400 7 7 -0.000000313 0.000000329 0.000003857 8 7 -0.000000087 -0.000000918 0.000005169 9 7 -0.000000397 0.000002407 0.000000028 10 6 -0.000000065 0.000000025 0.000000141 11 6 0.000000068 -0.000000338 -0.000001711 12 6 0.000000084 -0.000001296 0.000001309 13 6 -0.000000134 0.000000420 -0.000000141 14 6 -0.000000040 0.000001056 -0.000002883 15 6 0.000000188 -0.000001087 -0.000001583 16 6 0.000000201 -0.000000771 -0.000000409 17 6 -0.000000201 0.000001978 0.000000446 18 6 0.000000087 -0.000001202 -0.000001316 19 6 0.000000068 -0.000000482 -0.000000463 20 6 -0.000000274 0.000002344 0.000000277 21 6 0.000000070 -0.000001927 0.000003860 22 6 0.000000456 -0.000002849 -0.000001835 23 6 -0.000000078 0.000001127 -0.000000203 24 6 0.000000123 -0.000000467 -0.000001095 25 6 -0.000000150 0.000000070 0.000005196 26 6 0.000000355 -0.000001332 -0.000001293 27 6 -0.000000120 0.000001265 -0.000000887 28 6 0.000000058 -0.000000624 -0.000001056 29 6 -0.000000121 0.000001988 -0.000000392 30 6 -0.000000159 0.000001033 -0.000000516 31 6 -0.000000112 0.000001841 -0.000000318 32 1 0.000000266 -0.000001368 -0.000002120 33 1 0.000000112 -0.000001487 0.000001434 34 1 0.000000258 -0.000002515 0.000000899 35 1 -0.000000153 0.000002081 -0.000002438 36 1 -0.000000071 0.000001578 -0.000002908 37 1 0.000000072 0.000000717 -0.000004106 38 1 -0.000000225 0.000001570 0.000001772 39 1 -0.000000392 0.000002927 0.000000668 40 1 0.000000192 -0.000001457 -0.000000805 41 1 -0.000000459 0.000003567 0.000000530 42 1 0.000000172 -0.000003052 0.000003559 43 1 0.000000550 -0.000003801 -0.000002040 44 1 -0.000000393 0.000001195 0.000006089 45 1 0.000000351 -0.000002682 -0.000001584 46 1 -0.000000228 0.000001943 -0.000000650 47 1 0.000000186 -0.000001344 -0.000001100 48 1 -0.000000397 0.000003285 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000041 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= -1.00D-11 DEPred=-3.14D-12 R= 3.19D+00 Trust test= 3.19D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.60377176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09560 0.90440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 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3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.309743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714509 2.562700 2 9 0 -3.569188 -1.142765 1.731907 3 9 0 -7.010342 -1.112181 -1.438206 4 8 0 -0.873558 0.290272 -1.258480 5 7 0 -2.130715 2.040710 0.730749 6 7 0 1.550276 -1.017722 0.229860 7 7 0 -1.823375 2.743141 -0.382143 8 7 0 -3.484785 3.761556 0.751152 9 7 0 8.660960 0.929669 -1.670680 10 6 0 -1.561303 -0.209814 -0.138800 11 6 0 -0.886714 -1.562264 0.256175 12 6 0 -1.438146 0.801592 1.025631 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805310 -2.513697 -0.940735 15 6 0 0.478423 -1.383335 0.866208 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519362 -0.242481 -1.770090 18 6 0 2.652168 -0.968557 1.055227 19 6 0 -5.304170 -1.134884 0.170773 20 6 0 -4.851001 -0.456606 -2.113593 21 6 0 -3.122149 2.659644 1.390302 22 6 0 2.404218 -1.316037 2.361013 23 6 0 -5.722416 -0.899783 -1.130731 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665699 3.762725 -0.326429 26 6 0 5.113811 -0.522484 1.273533 27 6 0 4.033862 -0.212302 -0.863931 28 6 0 6.325765 -0.139218 0.723644 29 6 0 5.240869 0.172593 -1.425716 30 6 0 6.396818 0.211575 -0.633214 31 6 0 7.644691 0.607341 -1.205053 32 1 0 -1.527030 -2.012005 1.020954 33 1 0 -0.380155 1.026615 1.182502 34 1 0 -1.859327 0.401279 1.947619 35 1 0 -0.152185 -2.100514 -1.710749 36 1 0 -1.796840 -2.677962 -1.370244 37 1 0 -0.403919 -3.479711 -0.623559 38 1 0 -1.072261 1.245533 -1.315173 39 1 0 -2.815622 0.095723 -2.522176 40 1 0 -5.989074 -1.482689 0.934829 41 1 0 -5.210875 -0.286116 -3.121967 42 1 0 -3.535542 2.282938 2.315545 43 1 0 3.087329 -1.361047 3.197086 44 1 0 -2.680004 4.529055 -1.089421 45 1 0 5.080901 -0.791504 2.324004 46 1 0 3.135422 -0.243994 -1.469684 47 1 0 7.219379 -0.110132 1.337844 48 1 0 5.294578 0.443804 -2.474762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611008 4.273457 6.297563 0.000000 5 N 5.075915 3.634011 6.201278 2.932833 0.000000 6 N 2.562361 5.336731 8.722130 3.130651 4.811922 7 N 5.930662 4.755769 6.548542 2.772488 1.351441 8 N 7.156476 5.002136 6.401262 4.786120 2.189802 9 N 9.352683 12.862702 15.805471 9.564820 11.111324 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672590 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980077 4.400981 5.660119 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661204 21 C 5.959272 3.843807 6.111070 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140503 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641548 11.141221 5.201009 6.619008 25 C 7.072796 5.396005 6.623947 4.017265 2.090255 26 C 4.702403 8.717186 12.437699 6.551355 7.703748 27 C 4.977178 8.087677 11.095676 4.948841 6.754338 28 C 6.077503 9.996689 13.545184 7.479540 8.732937 29 C 6.294682 9.450813 12.318400 6.117846 7.904458 30 C 6.767070 10.331956 13.496381 7.297638 8.827511 31 C 8.191640 11.723467 14.757409 8.524315 10.067792 32 H 2.767165 2.330545 6.076501 3.305045 4.107694 33 H 3.270988 3.895894 7.443248 2.596929 2.072904 34 H 3.416332 2.313921 6.347230 3.356059 2.059650 35 H 4.384977 4.944196 6.934363 2.537870 5.198580 36 H 4.784386 3.888623 5.443977 3.110523 5.176052 37 H 3.821412 4.585680 7.064961 3.851812 5.940625 38 H 5.208251 4.606877 6.390209 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453890 42 H 5.866808 3.475227 6.139358 4.881652 2.131617 43 H 2.446111 6.819356 11.113543 6.186077 6.699460 44 H 8.005956 6.396880 7.120185 4.610760 3.131548 45 H 4.433124 8.677443 12.667092 7.032781 7.909950 46 H 4.909745 7.483967 10.182891 4.049934 6.147680 47 H 6.775522 10.845036 14.532568 8.508634 9.613478 48 H 7.118557 9.938793 12.446148 6.288785 8.243809 6 7 8 9 10 6 N 0.000000 7 N 5.089221 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613555 10.717757 12.704487 0.000000 10 C 3.235823 2.974533 4.501509 10.399026 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588011 2.428959 3.609080 10.453633 1.547259 13 C 4.676164 3.424828 4.416698 11.841529 1.535095 14 C 3.026056 5.383571 7.029997 10.099498 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702993 12.939793 2.577683 17 C 5.504728 3.703608 4.731825 12.236996 2.548759 18 C 1.377612 5.989427 7.754265 6.865815 4.444629 19 C 6.855702 5.240298 5.255675 14.236509 3.867899 20 C 6.839808 4.733162 5.278845 13.590108 3.844845 21 C 6.058152 2.198942 1.324473 12.296507 3.606686 22 C 2.315172 6.471042 7.940652 7.774611 4.816446 23 C 7.399809 5.388302 5.502414 14.509306 4.332995 24 C 2.454826 6.710397 8.605264 5.395751 5.557501 25 C 6.398170 1.323693 1.353545 11.752720 4.127464 26 C 3.746104 7.844114 9.620901 4.833157 6.830051 27 C 2.830774 6.578298 8.656217 4.833733 5.641958 28 C 4.880664 8.714312 10.557636 3.511189 7.934395 29 C 4.216428 7.589487 9.682792 3.511438 6.933392 30 C 5.073957 8.604850 10.590794 2.591975 7.984591 31 C 6.468516 9.740796 11.732052 1.163403 9.303492 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968739 2.734494 4.159891 9.481130 2.160950 34 H 4.073040 3.303544 3.919835 11.137671 2.194401 35 H 2.799425 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510482 6.986907 11.066655 2.768336 37 H 3.257083 6.387255 7.988586 10.134650 3.502392 38 H 3.793040 1.917694 4.052202 9.744832 1.934180 39 H 5.279633 3.545860 4.959918 11.538303 2.710563 40 H 7.586500 6.078248 5.814404 15.074205 4.730544 41 H 7.581765 5.306429 5.862088 14.000435 4.714285 42 H 6.411707 3.228129 2.153186 12.902557 4.016870 43 H 3.359291 7.332821 8.684258 7.746476 5.836373 44 H 7.099473 2.103222 2.150451 11.912636 4.961054 45 H 4.111195 8.214985 9.827268 5.633539 7.107928 46 H 2.449447 5.890280 8.050073 5.652385 4.881766 47 H 5.847228 9.636957 11.397952 3.494361 8.904538 48 H 4.844671 7.767320 9.924274 3.495017 7.272347 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532380 24 C 4.942847 5.583407 7.054603 5.333733 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689004 8.337946 6.626002 4.732208 27 C 5.223898 5.877185 7.086938 5.359096 4.123814 28 C 7.366372 7.826534 9.445904 7.698086 5.979929 29 C 6.586787 7.142408 8.357141 6.633826 5.509511 30 C 7.548997 8.030352 9.460031 7.706642 6.310261 31 C 8.923410 9.354764 10.760560 9.011840 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733029 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147910 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943596 6.408216 5.626193 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835328 8.594929 6.947802 4.863973 46 H 4.570996 5.313885 6.256700 4.578286 3.716736 47 H 8.305868 8.710997 10.422560 8.681283 6.876334 48 H 7.049162 7.596732 8.616379 6.950445 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827800 4.543887 4.997722 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276090 9.178011 25 C 4.912316 4.342185 7.250774 5.585276 5.076638 26 C 9.127111 9.158260 2.511240 10.494067 10.524944 27 C 8.141651 7.607446 2.482774 9.440371 8.975641 28 C 10.326691 10.156569 3.780616 11.685563 11.535629 29 C 9.463130 8.776818 3.762801 10.745051 10.134836 30 C 10.483380 9.991460 4.273868 11.805611 11.364481 31 C 11.830074 11.210599 5.702421 13.137779 12.573772 32 H 2.737821 3.858825 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749144 34 H 2.893270 4.122075 4.798584 4.169403 5.116593 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009738 5.347771 4.130034 3.849011 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715222 4.803167 7.102702 4.405633 5.371480 43 H 7.581471 8.341007 2.220580 8.923395 9.593665 44 H 5.798617 4.892381 7.953321 6.368245 5.533442 45 H 9.240206 9.540836 2.745885 10.611504 10.883341 46 H 7.392130 6.661561 2.670899 8.643581 8.015159 47 H 11.250890 11.180221 4.655769 12.619487 12.558923 48 H 9.811382 8.868657 4.630109 11.037416 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823630 2.538609 9.812087 0.000000 25 C 2.091004 7.662912 5.632886 7.947038 0.000000 26 C 8.830096 3.025597 11.106154 1.403782 9.024615 27 C 8.033563 3.778126 9.784109 1.403217 7.808577 28 C 9.876291 4.409582 12.213755 2.425957 9.857699 29 C 9.168176 4.960033 11.019557 2.426841 8.752788 30 C 10.034858 5.219181 12.180249 2.803777 9.738275 31 C 11.263776 6.624105 13.452007 4.232348 10.818159 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664017 3.871289 34 H 2.646796 4.614963 5.108078 6.065513 4.137735 35 H 6.410640 4.871330 5.727621 4.901476 6.527761 36 H 6.153624 5.781523 4.316182 6.398549 6.582318 37 H 7.009713 4.634090 5.932930 5.355597 7.593208 38 H 3.677138 5.671145 5.124485 5.635215 3.138935 39 H 4.687764 7.285968 3.372922 7.434888 4.276761 40 H 5.058225 8.515229 2.162735 9.990026 6.336399 41 H 5.779346 9.439992 2.145526 9.850675 5.539500 42 H 1.081145 6.945173 5.175804 8.213266 3.150622 43 H 7.614988 1.080595 9.826209 2.948837 8.471454 44 H 3.136753 8.480560 6.223365 8.508589 1.081491 45 H 8.948310 2.727845 11.342776 2.165836 9.368864 46 H 7.467785 4.044524 8.888545 2.147345 7.142397 47 H 10.706148 5.068221 13.198768 3.408811 10.746330 48 H 9.523127 5.902198 11.179705 3.409988 8.888002 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708911 5.020593 6.821955 6.255244 7.063178 34 H 7.066285 6.558275 8.293731 7.864126 8.652203 35 H 6.255145 4.669630 7.192829 5.859462 7.028249 36 H 7.706669 6.350821 8.763920 7.593293 8.719442 37 H 6.541368 5.516126 7.632987 6.770998 7.737940 38 H 6.935039 5.329296 7.797762 6.404610 7.571081 39 H 8.812803 7.054083 9.703375 8.131124 9.404820 40 H 11.149474 10.262002 12.389704 11.594126 12.599191 41 H 11.223878 9.516793 12.161593 10.598426 11.881924 42 H 9.152458 8.580860 10.278441 9.771181 10.565864 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583587 8.222366 10.304554 9.046109 10.061682 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382981 3.251866 0.000000 34 H 10.015396 2.606351 1.778875 0.000000 35 H 8.269189 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045565 2.473855 4.854832 4.877627 1.774130 38 H 8.740976 4.034335 2.601022 3.460932 3.492714 39 H 10.555316 4.319346 4.530198 4.581149 3.546232 40 H 13.958040 4.494155 6.149628 4.650795 6.438172 41 H 13.028369 5.806307 6.602088 6.116051 5.556430 42 H 11.840601 4.914938 3.580307 2.546705 6.846371 43 H 6.634978 5.143113 4.667218 5.397811 5.926898 44 H 11.045023 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867855 7.052032 6.736315 46 H 4.596554 5.573831 4.583429 6.086201 3.783271 47 H 2.676188 8.956406 7.685652 9.113521 8.221649 48 H 2.676179 8.048935 6.776271 8.410565 6.060074 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420175 7.187038 4.508445 5.357773 4.701717 43 H 6.815415 5.592395 6.667603 8.347273 9.354876 44 H 7.266356 8.338940 3.662965 4.661074 7.154621 45 H 8.031782 6.782171 7.433339 9.307400 11.178188 46 H 5.501027 4.869571 4.466224 6.052939 9.516957 47 H 9.758058 8.562467 8.810654 10.753761 13.285691 48 H 7.826467 7.161968 6.521046 8.117804 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610398 0.000000 44 H 5.807101 4.167826 9.291371 0.000000 45 H 11.654813 9.148516 2.249663 10.009568 0.000000 46 H 8.508377 8.075586 4.798840 7.532979 4.298456 47 H 13.207275 11.061239 4.700575 11.198725 2.451503 48 H 10.550649 10.212760 6.348172 9.066554 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010969310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 661. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000462 -0.000003159 -0.000002171 2 9 0.000000308 -0.000002310 -0.000000764 3 9 -0.000000157 0.000001417 -0.000000212 4 8 -0.000000209 0.000001490 0.000000602 5 7 -0.000000059 -0.000000961 0.000002994 6 7 0.000000067 -0.000000278 -0.000001364 7 7 -0.000000144 0.000000332 0.000003771 8 7 -0.000000107 -0.000001109 0.000005373 9 7 -0.000000311 0.000002423 -0.000000013 10 6 -0.000000002 0.000000040 0.000000111 11 6 0.000000088 -0.000000355 -0.000001682 12 6 0.000000110 -0.000001346 0.000001315 13 6 -0.000000072 0.000000421 -0.000000041 14 6 -0.000000021 0.000001075 -0.000002867 15 6 0.000000164 -0.000001048 -0.000001611 16 6 0.000000096 -0.000000792 -0.000000408 17 6 -0.000000229 0.000001990 0.000000368 18 6 0.000000198 -0.000001184 -0.000001448 19 6 0.000000097 -0.000000475 -0.000000496 20 6 -0.000000311 0.000002339 0.000000278 21 6 0.000000138 -0.000001931 0.000003794 22 6 0.000000422 -0.000002811 -0.000001828 23 6 -0.000000133 0.000001101 -0.000000154 24 6 0.000000136 -0.000000443 -0.000001162 25 6 -0.000000198 0.000000222 0.000005054 26 6 0.000000194 -0.000001345 -0.000001306 27 6 -0.000000105 0.000001228 -0.000000765 28 6 0.000000087 -0.000000630 -0.000000944 29 6 -0.000000243 0.000001954 -0.000000439 30 6 -0.000000118 0.000001057 -0.000000598 31 6 -0.000000179 0.000001826 -0.000000276 32 1 0.000000257 -0.000001354 -0.000002132 33 1 0.000000115 -0.000001492 0.000001431 34 1 0.000000269 -0.000002500 0.000000877 35 1 -0.000000159 0.000002073 -0.000002439 36 1 -0.000000072 0.000001576 -0.000002909 37 1 0.000000068 0.000000724 -0.000004108 38 1 -0.000000243 0.000001557 0.000001777 39 1 -0.000000375 0.000002942 0.000000655 40 1 0.000000204 -0.000001454 -0.000000823 41 1 -0.000000452 0.000003573 0.000000527 42 1 0.000000235 -0.000003012 0.000003425 43 1 0.000000542 -0.000003807 -0.000002012 44 1 -0.000000383 0.000001207 0.000006072 45 1 0.000000389 -0.000002638 -0.000001594 46 1 -0.000000197 0.000001923 -0.000000645 47 1 0.000000209 -0.000001322 -0.000001088 48 1 -0.000000377 0.000003263 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 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= -2.68D-11 DEPred=-1.31D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.25724556D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69746 0.30254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.520295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714518 2.562696 2 9 0 -3.569186 -1.142763 1.731908 3 9 0 -7.010345 -1.112177 -1.438199 4 8 0 -0.873559 0.290270 -1.258484 5 7 0 -2.130711 2.040710 0.730748 6 7 0 1.550275 -1.017724 0.229858 7 7 0 -1.823374 2.743139 -0.382145 8 7 0 -3.484778 3.761557 0.751155 9 7 0 8.660959 0.929677 -1.670674 10 6 0 -1.561303 -0.209816 -0.138802 11 6 0 -0.886715 -1.562266 0.256171 12 6 0 -1.438143 0.801590 1.025628 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805311 -2.513698 -0.940739 15 6 0 0.478423 -1.383338 0.866205 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519364 -0.242481 -1.770090 18 6 0 2.652167 -0.968560 1.055226 19 6 0 -5.304170 -1.134881 0.170777 20 6 0 -4.851004 -0.456605 -2.113591 21 6 0 -3.122142 2.659645 1.390304 22 6 0 2.404217 -1.316044 2.361011 23 6 0 -5.722418 -0.899780 -1.130726 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665696 3.762724 -0.326429 26 6 0 5.113807 -0.522474 1.273537 27 6 0 4.033864 -0.212310 -0.863932 28 6 0 6.325761 -0.139206 0.723649 29 6 0 5.240871 0.172587 -1.425716 30 6 0 6.396817 0.211579 -0.633210 31 6 0 7.644690 0.607347 -1.205048 32 1 0 -1.527031 -2.012007 1.020950 33 1 0 -0.380152 1.026612 1.182498 34 1 0 -1.859323 0.401278 1.947617 35 1 0 -0.152186 -2.100515 -1.710753 36 1 0 -1.796841 -2.677962 -1.370249 37 1 0 -0.403922 -3.479713 -0.623564 38 1 0 -1.072262 1.245531 -1.315177 39 1 0 -2.815625 0.095721 -2.522176 40 1 0 -5.989074 -1.482684 0.934834 41 1 0 -5.210880 -0.286114 -3.121963 42 1 0 -3.535532 2.282941 2.315548 43 1 0 3.087328 -1.361057 3.197084 44 1 0 -2.680002 4.529054 -1.089422 45 1 0 5.080895 -0.791486 2.324009 46 1 0 3.135426 -0.244010 -1.469688 47 1 0 7.219373 -0.110112 1.337852 48 1 0 5.294582 0.443791 -2.474763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075917 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811919 7 N 5.930666 4.755767 6.548540 2.772488 1.351441 8 N 7.156478 5.002135 6.401263 4.786121 2.189802 9 N 9.352683 12.862699 15.805474 9.564820 11.111317 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959273 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140506 5.872914 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641545 11.141222 5.201011 6.619003 25 C 7.072799 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717181 12.437698 6.551354 7.703738 27 C 4.977178 8.087676 11.095680 4.948844 6.754339 28 C 6.077503 9.996684 13.545183 7.479539 8.732926 29 C 6.294682 9.450812 12.318404 6.117849 7.904457 30 C 6.767070 10.331953 13.496382 7.297639 8.827505 31 C 8.191640 11.723464 14.757411 8.524316 10.067785 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270992 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944198 6.934367 2.537869 5.198579 36 H 4.784385 3.888627 5.443980 3.110521 5.176052 37 H 3.821410 4.585683 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866808 3.475229 6.139363 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699460 44 H 8.005960 6.396878 7.120183 4.610760 3.131548 45 H 4.433124 8.677436 12.667089 7.032779 7.909936 46 H 4.909746 7.483969 10.182896 4.049941 6.147687 47 H 6.775522 10.845030 14.532566 8.508632 9.613464 48 H 7.118557 9.938794 12.446153 6.288789 8.243811 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613555 10.717752 12.704478 0.000000 10 C 3.235822 2.974532 4.501509 10.399025 0.000000 11 C 2.497226 4.452111 5.944580 10.053885 1.562112 12 C 3.588008 2.428959 3.609080 10.453627 1.547259 13 C 4.676164 3.424826 4.416699 11.841529 1.535095 14 C 3.026058 5.383569 7.029998 10.099501 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525229 4.317760 4.702993 12.939793 2.577683 17 C 5.504729 3.703607 4.731828 12.236998 2.548759 18 C 1.377612 5.989426 7.754262 6.865815 4.444629 19 C 6.855702 5.240296 5.255676 14.236509 3.867899 20 C 6.839809 4.733161 5.278847 13.590111 3.844845 21 C 6.058148 2.198941 1.324473 12.296497 3.606687 22 C 2.315172 6.471043 7.940651 7.774611 4.816446 23 C 7.399809 5.388301 5.502415 14.509308 4.332995 24 C 2.454827 6.710394 8.605258 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752714 4.127464 26 C 3.746104 7.844106 9.620888 4.833157 6.830048 27 C 2.830774 6.578301 8.656218 4.833733 5.641960 28 C 4.880664 8.714304 10.557622 3.511189 7.934392 29 C 4.216428 7.589489 9.682791 3.511438 6.933394 30 C 5.073957 8.604846 10.590786 2.591975 7.984590 31 C 6.468516 9.740791 11.732043 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481122 2.160950 34 H 4.073036 3.303543 3.919835 11.137664 2.194402 35 H 2.799426 5.293303 7.178513 9.319614 2.833969 36 H 4.064471 5.510480 6.986908 11.066657 2.768336 37 H 3.257085 6.387254 7.988587 10.134654 3.502392 38 H 3.793041 1.917694 4.052203 9.744831 1.934180 39 H 5.279635 3.545859 4.959921 11.538307 2.710563 40 H 7.586499 6.078246 5.814405 15.074204 4.730544 41 H 7.581766 5.306428 5.862091 14.000439 4.714285 42 H 6.411703 3.228129 2.153186 12.902546 4.016871 43 H 3.359291 7.332824 8.684257 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912631 4.961053 45 H 4.111195 8.214973 9.827250 5.633539 7.107923 46 H 2.449448 5.890289 8.050081 5.652385 4.881770 47 H 5.847228 9.636945 11.397934 3.494361 8.904534 48 H 4.844671 7.767326 9.924278 3.495017 7.272349 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439160 22 C 3.914231 4.585995 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583403 7.054603 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688995 8.337944 6.626006 4.732209 27 C 5.223898 5.877185 7.086940 5.359095 4.123814 28 C 7.366372 7.826525 9.445902 7.698090 5.979929 29 C 6.586787 7.142406 8.357143 6.633826 5.509512 30 C 7.548997 8.030346 9.460031 7.706644 6.310261 31 C 8.923410 9.354758 10.760560 9.011842 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943599 6.408218 5.626192 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835316 8.594925 6.947807 4.863973 46 H 4.570996 5.313889 6.256704 4.578283 3.716736 47 H 8.305868 8.710986 10.422557 8.681288 6.876334 48 H 7.049163 7.596733 8.616383 6.950444 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827796 4.543889 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912315 4.342185 7.250772 5.585275 5.076638 26 C 9.127107 9.158259 2.511240 10.494064 10.524944 27 C 8.141652 7.607450 2.482774 9.440373 8.975645 28 C 10.326688 10.156569 3.780616 11.685561 11.535630 29 C 9.463131 8.776822 3.762801 10.745053 10.134841 30 C 10.483379 9.991462 4.273868 11.805611 11.364483 31 C 11.830073 11.210602 5.702421 13.137779 12.573775 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102696 4.405637 5.371485 43 H 7.581469 8.341008 2.220580 8.923393 9.593665 44 H 5.798615 4.892380 7.953320 6.368243 5.533440 45 H 9.240201 9.540834 2.745885 10.611499 10.883339 46 H 7.392134 6.661567 2.670899 8.643585 8.015165 47 H 11.250886 11.180220 4.655769 12.619484 12.558922 48 H 9.811385 8.868663 4.630109 11.037420 10.191863 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823624 2.538609 9.812087 0.000000 25 C 2.091004 7.662913 5.632884 7.947035 0.000000 26 C 8.830083 3.025596 11.106153 1.403782 9.024605 27 C 8.033563 3.778126 9.784112 1.403217 7.808580 28 C 9.876277 4.409581 12.213755 2.425957 9.857688 29 C 9.168174 4.960033 11.019560 2.426841 8.752790 30 C 10.034850 5.219181 12.180251 2.803777 9.738270 31 C 11.263767 6.624105 13.452009 4.232348 10.818153 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664012 3.871289 34 H 2.646796 4.614960 5.108078 6.065507 4.137734 35 H 6.410641 4.871329 5.727625 4.901477 6.527761 36 H 6.153626 5.781523 4.316185 6.398550 6.582317 37 H 7.009714 4.634090 5.932931 5.355600 7.593207 38 H 3.677139 5.671149 5.124485 5.635216 3.138935 39 H 4.687767 7.285969 3.372922 7.434891 4.276762 40 H 5.058225 8.515226 2.162735 9.990025 6.336397 41 H 5.779350 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945169 5.175809 8.213258 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471456 44 H 3.136753 8.480562 6.223363 8.508587 1.081491 45 H 8.948292 2.727845 11.342774 2.165836 9.368849 46 H 7.467792 4.044524 8.888550 2.147345 7.142407 47 H 10.706131 5.068220 13.198766 3.408811 10.746315 48 H 9.523129 5.902198 11.179710 3.409988 8.888008 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708900 5.020592 6.821945 6.255241 7.063171 34 H 7.066275 6.558273 8.293721 7.864123 8.652196 35 H 6.255149 4.669629 7.192833 5.859462 7.028251 36 H 7.706672 6.350820 8.763924 7.593293 8.719444 37 H 6.541375 5.516125 7.632994 6.770999 7.737944 38 H 6.935036 5.329301 7.797759 6.404613 7.571081 39 H 8.812803 7.054088 9.703376 8.131129 9.404823 40 H 11.149471 10.262003 12.389701 11.594127 12.599190 41 H 11.223879 9.516798 12.161595 10.598432 11.881928 42 H 9.152443 8.580859 10.278426 9.771177 10.565854 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583578 8.222371 10.304545 9.046111 10.061678 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382973 3.251867 0.000000 34 H 10.015389 2.606353 1.778875 0.000000 35 H 8.269191 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045569 2.473855 4.854831 4.877628 1.774130 38 H 8.740975 4.034335 2.601023 3.460933 3.492713 39 H 10.555320 4.319345 4.530198 4.581150 3.546233 40 H 13.958039 4.494155 6.149627 4.650795 6.438176 41 H 13.028373 5.806305 6.602088 6.116052 5.556433 42 H 11.840590 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667219 5.397809 5.926897 44 H 11.045018 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867842 7.052020 6.736320 46 H 4.596554 5.573831 4.583433 6.086204 3.783267 47 H 2.676188 8.956407 7.685640 9.113509 8.221653 48 H 2.676179 8.048935 6.776270 8.410565 6.060073 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357777 4.701720 43 H 6.815415 5.592395 6.667607 8.347275 9.354873 44 H 7.266355 8.338939 3.662965 4.661075 7.154618 45 H 8.031786 6.782180 7.433334 9.307399 11.178183 46 H 5.501024 4.869566 4.466233 6.052945 9.516960 47 H 9.758063 8.562476 8.810649 10.753761 13.285686 48 H 7.826466 7.161966 6.521052 8.117811 11.943934 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610394 0.000000 44 H 5.807100 4.167826 9.291374 0.000000 45 H 11.654812 9.148497 2.249662 10.009555 0.000000 46 H 8.508384 8.075591 4.798840 7.532990 4.298456 47 H 13.207275 11.061220 4.700575 11.198712 2.451503 48 H 10.550656 10.212760 6.348173 9.066561 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011279760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3134 645. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000448 -0.000003099 -0.000002134 2 9 0.000000296 -0.000002318 -0.000000801 3 9 -0.000000172 0.000001414 -0.000000224 4 8 -0.000000218 0.000001516 0.000000624 5 7 -0.000000198 -0.000000803 0.000002978 6 7 0.000000029 -0.000000204 -0.000001391 7 7 -0.000000246 0.000000269 0.000003911 8 7 -0.000000276 -0.000001096 0.000005465 9 7 -0.000000268 0.000002439 -0.000000035 10 6 -0.000000027 0.000000107 0.000000079 11 6 0.000000150 -0.000000399 -0.000001660 12 6 0.000000094 -0.000001279 0.000001322 13 6 -0.000000078 0.000000395 0.000000017 14 6 -0.000000022 0.000001103 -0.000002851 15 6 0.000000149 -0.000001124 -0.000001623 16 6 0.000000140 -0.000000763 -0.000000429 17 6 -0.000000205 0.000001989 0.000000385 18 6 0.000000318 -0.000001192 -0.000001472 19 6 0.000000099 -0.000000485 -0.000000482 20 6 -0.000000295 0.000002355 0.000000243 21 6 0.000000329 -0.000002209 0.000003857 22 6 0.000000371 -0.000002833 -0.000001846 23 6 -0.000000144 0.000001083 -0.000000116 24 6 0.000000125 -0.000000423 -0.000001218 25 6 0.000000034 0.000000282 0.000004822 26 6 0.000000119 -0.000001375 -0.000001284 27 6 -0.000000107 0.000001217 -0.000000667 28 6 0.000000120 -0.000000644 -0.000000920 29 6 -0.000000300 0.000001971 -0.000000473 30 6 -0.000000114 0.000001059 -0.000000617 31 6 -0.000000185 0.000001815 -0.000000266 32 1 0.000000250 -0.000001345 -0.000002143 33 1 0.000000111 -0.000001515 0.000001435 34 1 0.000000291 -0.000002504 0.000000855 35 1 -0.000000162 0.000002064 -0.000002443 36 1 -0.000000074 0.000001575 -0.000002910 37 1 0.000000068 0.000000725 -0.000004104 38 1 -0.000000242 0.000001488 0.000001814 39 1 -0.000000386 0.000002947 0.000000644 40 1 0.000000204 -0.000001453 -0.000000828 41 1 -0.000000452 0.000003571 0.000000528 42 1 0.000000243 -0.000002980 0.000003364 43 1 0.000000544 -0.000003808 -0.000002007 44 1 -0.000000400 0.000001248 0.000006062 45 1 0.000000387 -0.000002652 -0.000001623 46 1 -0.000000197 0.000001941 -0.000000645 47 1 0.000000229 -0.000001341 -0.000001085 48 1 -0.000000378 0.000003272 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000037 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= 2.18D-11 DEPred=-1.52D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.34520314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44198 0.55802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 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0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-1.866983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562700 2 9 0 -3.569188 -1.142765 1.731906 3 9 0 -7.010342 -1.112183 -1.438207 4 8 0 -0.873558 0.290274 -1.258480 5 7 0 -2.130717 2.040710 0.730751 6 7 0 1.550277 -1.017722 0.229860 7 7 0 -1.823378 2.743142 -0.382140 8 7 0 -3.484788 3.761555 0.751156 9 7 0 8.660963 0.929663 -1.670681 10 6 0 -1.561303 -0.209813 -0.138800 11 6 0 -0.886714 -1.562263 0.256174 12 6 0 -1.438147 0.801592 1.025632 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805309 -2.513695 -0.940736 15 6 0 0.478424 -1.383333 0.866207 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519362 -0.242480 -1.770090 18 6 0 2.652169 -0.968556 1.055226 19 6 0 -5.304169 -1.134885 0.170772 20 6 0 -4.851001 -0.456606 -2.113594 21 6 0 -3.122150 2.659643 1.390305 22 6 0 2.404218 -1.316035 2.361013 23 6 0 -5.722416 -0.899784 -1.130731 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665703 3.762725 -0.326426 26 6 0 5.113811 -0.522479 1.273535 27 6 0 4.033865 -0.212308 -0.863932 28 6 0 6.325764 -0.139214 0.723645 29 6 0 5.240872 0.172586 -1.425718 30 6 0 6.396820 0.211573 -0.633214 31 6 0 7.644693 0.607337 -1.205053 32 1 0 -1.527029 -2.012004 1.020953 33 1 0 -0.380156 1.026616 1.182503 34 1 0 -1.859327 0.401279 1.947620 35 1 0 -0.152185 -2.100511 -1.710751 36 1 0 -1.796839 -2.677960 -1.370246 37 1 0 -0.403918 -3.479709 -0.623561 38 1 0 -1.072262 1.245535 -1.315173 39 1 0 -2.815622 0.095724 -2.522176 40 1 0 -5.989074 -1.482690 0.934828 41 1 0 -5.210875 -0.286115 -3.121967 42 1 0 -3.535543 2.282936 2.315547 43 1 0 3.087329 -1.361045 3.197086 44 1 0 -2.680008 4.529056 -1.089417 45 1 0 5.080899 -0.791494 2.324006 46 1 0 3.135425 -0.244003 -1.469687 47 1 0 7.219378 -0.110125 1.337846 48 1 0 5.294582 0.443792 -2.474765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611008 4.273456 6.297563 0.000000 5 N 5.075914 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722130 3.130652 4.811924 7 N 5.930662 4.755768 6.548542 2.772488 1.351441 8 N 7.156474 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862704 15.805473 9.564822 11.111330 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392956 3.841117 12 C 3.672589 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372189 4.139045 2.420111 2.919235 14 C 3.916176 4.081849 6.380764 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661205 21 C 5.959270 3.843805 6.111070 4.205488 1.342024 22 C 1.711993 6.008941 10.154288 5.140503 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641549 11.141222 5.201011 6.619010 25 C 7.072795 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717186 12.437699 6.551355 7.703748 27 C 4.977178 8.087678 11.095678 4.948844 6.754344 28 C 6.077503 9.996689 13.545184 7.479541 8.732937 29 C 6.294682 9.450815 12.318402 6.117849 7.904465 30 C 6.767070 10.331957 13.496382 7.297640 8.827515 31 C 8.191640 11.723469 14.757410 8.524318 10.067797 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270988 3.895894 7.443248 2.596929 2.072904 34 H 3.416331 2.313921 6.347231 3.356059 2.059650 35 H 4.384978 4.944196 6.934363 2.537870 5.198580 36 H 4.784387 3.888623 5.443977 3.110523 5.176052 37 H 3.821413 4.585680 7.064960 3.851812 5.940625 38 H 5.208250 4.606877 6.390209 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866806 3.475227 6.139359 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186077 6.699459 44 H 8.005955 6.396879 7.120184 4.610761 3.131548 45 H 4.433124 8.677441 12.667091 7.032780 7.909946 46 H 4.909746 7.483970 10.182893 4.049939 6.147690 47 H 6.775522 10.845035 14.532568 8.508634 9.613477 48 H 7.118557 9.938796 12.446150 6.288789 8.243818 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717763 12.704494 0.000000 10 C 3.235823 2.974533 4.501509 10.399028 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588012 2.428959 3.609079 10.453637 1.547259 13 C 4.676164 3.424827 4.416697 11.841531 1.535095 14 C 3.026056 5.383570 7.029997 10.099497 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702992 12.939795 2.577683 17 C 5.504728 3.703607 4.731825 12.236998 2.548759 18 C 1.377612 5.989428 7.754266 6.865815 4.444630 19 C 6.855702 5.240298 5.255675 14.236510 3.867899 20 C 6.839808 4.733161 5.278845 13.590110 3.844845 21 C 6.058153 2.198941 1.324473 12.296512 3.606686 22 C 2.315172 6.471042 7.940652 7.774611 4.816445 23 C 7.399809 5.388302 5.502413 14.509308 4.332995 24 C 2.454827 6.710400 8.605266 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752728 4.127464 26 C 3.746104 7.844114 9.620900 4.833157 6.830050 27 C 2.830774 6.578305 8.656225 4.833733 5.641961 28 C 4.880664 8.714314 10.557637 3.511189 7.934395 29 C 4.216428 7.589496 9.682800 3.511438 6.933395 30 C 5.073957 8.604855 10.590799 2.591975 7.984593 31 C 6.468516 9.740802 11.732059 1.163403 9.303493 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968740 2.734494 4.159890 9.481133 2.160950 34 H 4.073040 3.303543 3.919835 11.137674 2.194401 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510482 6.986907 11.066654 2.768336 37 H 3.257082 6.387255 7.988586 10.134648 3.502392 38 H 3.793042 1.917694 4.052203 9.744836 1.934180 39 H 5.279634 3.545860 4.959919 11.538306 2.710563 40 H 7.586500 6.078247 5.814404 15.074206 4.730544 41 H 7.581765 5.306428 5.862089 14.000437 4.714285 42 H 6.411708 3.228129 2.153186 12.902562 4.016870 43 H 3.359291 7.332821 8.684258 7.746476 5.836373 44 H 7.099475 2.103222 2.150451 11.912645 4.961054 45 H 4.111195 8.214982 9.827264 5.633539 7.107926 46 H 2.449448 5.890291 8.050084 5.652385 4.881770 47 H 5.847228 9.636957 11.397951 3.494361 8.904537 48 H 4.844671 7.767332 9.924286 3.495017 7.272351 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829557 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439160 22 C 3.914231 4.585996 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532380 24 C 4.942847 5.583409 7.054603 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689003 8.337946 6.626003 4.732208 27 C 5.223898 5.877190 7.086940 5.359094 4.123814 28 C 7.366372 7.826534 9.445904 7.698086 5.979929 29 C 6.586787 7.142413 8.357144 6.633824 5.509512 30 C 7.548997 8.030354 9.460033 7.706641 6.310261 31 C 8.923410 9.354767 10.760561 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147910 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982586 45 H 6.362580 6.835325 8.594928 6.947803 4.863973 46 H 4.570996 5.313892 6.256703 4.578283 3.716736 47 H 8.305868 8.710996 10.422560 8.681284 6.876334 48 H 7.049163 7.596738 8.616382 6.950442 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827801 4.543887 4.997723 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809831 1.470284 9.276090 9.178012 25 C 4.912315 4.342185 7.250775 5.585275 5.076637 26 C 9.127110 9.158260 2.511239 10.494067 10.524944 27 C 8.141653 7.607448 2.482774 9.440373 8.975643 28 C 10.326691 10.156569 3.780616 11.685563 11.535629 29 C 9.463132 8.776820 3.762801 10.745053 10.134839 30 C 10.483381 9.991462 4.273868 11.805612 11.364482 31 C 11.830075 11.210601 5.702421 13.137780 12.573774 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632066 5.471891 5.749144 34 H 2.893271 4.122076 4.798584 4.169404 5.116594 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009738 5.347770 4.130034 3.849011 37 H 4.528144 4.636827 4.296962 5.490139 5.579955 38 H 4.022975 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803168 7.102703 4.405633 5.371481 43 H 7.581471 8.341007 2.220580 8.923395 9.593665 44 H 5.798616 4.892380 7.953323 6.368244 5.533441 45 H 9.240205 9.540835 2.745885 10.611503 10.883340 46 H 7.392133 6.661564 2.670899 8.643583 8.015162 47 H 11.250890 11.180221 4.655769 12.619487 12.558923 48 H 9.811385 8.868661 4.630109 11.037419 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823632 2.538609 9.812087 0.000000 25 C 2.091005 7.662913 5.632885 7.947041 0.000000 26 C 8.830095 3.025596 11.106154 1.403782 9.024615 27 C 8.033569 3.778126 9.784110 1.403217 7.808585 28 C 9.876291 4.409581 12.213756 2.425957 9.857701 29 C 9.168183 4.960033 11.019559 2.426841 8.752798 30 C 10.034862 5.219181 12.180251 2.803777 9.738281 31 C 11.263781 6.624105 13.452009 4.232348 10.818166 32 H 4.950264 4.211275 4.844383 5.688426 6.038171 33 H 3.198201 3.824871 6.132031 4.664019 3.871289 34 H 2.646796 4.614962 5.108078 6.065514 4.137734 35 H 6.410640 4.871330 5.727621 4.901475 6.527761 36 H 6.153624 5.781523 4.316182 6.398548 6.582318 37 H 7.009713 4.634090 5.932930 5.355596 7.593208 38 H 3.677139 5.671146 5.124485 5.635217 3.138936 39 H 4.687765 7.285968 3.372922 7.434889 4.276761 40 H 5.058224 8.515229 2.162735 9.990027 6.336398 41 H 5.779347 9.439992 2.145526 9.850676 5.539499 42 H 1.081145 6.945172 5.175805 8.213268 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471454 44 H 3.136753 8.480561 6.223363 8.508593 1.081491 45 H 8.948305 2.727845 11.342776 2.165836 9.368860 46 H 7.467795 4.044524 8.888548 2.147345 7.142408 47 H 10.706147 5.068220 13.198768 3.408811 10.746329 48 H 9.523137 5.902198 11.179708 3.409988 8.888015 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708910 5.020599 6.821956 6.255249 7.063181 34 H 7.066284 6.558279 8.293731 7.864129 8.652205 35 H 6.255146 4.669628 7.192829 5.859460 7.028248 36 H 7.706669 6.350819 8.763920 7.593291 8.719441 37 H 6.541369 5.516122 7.632987 6.770994 7.737938 38 H 6.935039 5.329301 7.797763 6.404615 7.571085 39 H 8.812803 7.054086 9.703375 8.131127 9.404822 40 H 11.149474 10.262003 12.389704 11.594128 12.599192 41 H 11.223878 9.516795 12.161594 10.598428 11.881926 42 H 9.152456 8.580866 10.278441 9.771187 10.565868 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583588 8.222376 10.304556 9.046119 10.061689 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382984 3.251866 0.000000 34 H 10.015398 2.606351 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045563 2.473855 4.854832 4.877627 1.774130 38 H 8.740980 4.034335 2.601022 3.460932 3.492714 39 H 10.555318 4.319346 4.530198 4.581150 3.546232 40 H 13.958041 4.494155 6.149628 4.650795 6.438173 41 H 13.028371 5.806307 6.602088 6.116052 5.556430 42 H 11.840605 4.914938 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667218 5.397810 5.926898 44 H 11.045031 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867851 7.052029 6.736316 46 H 4.596554 5.573831 4.583437 6.086207 3.783267 47 H 2.676188 8.956406 7.685651 9.113520 8.221650 48 H 2.676179 8.048935 6.776278 8.410571 6.060071 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357774 4.701717 43 H 6.815415 5.592395 6.667603 8.347273 9.354876 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031783 6.782173 7.433337 9.307399 11.178187 46 H 5.501024 4.869565 4.466232 6.052942 9.516959 47 H 9.758059 8.562468 8.810654 10.753761 13.285690 48 H 7.826465 7.161963 6.521054 8.117808 11.943933 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807100 4.167826 9.291371 0.000000 45 H 11.654812 9.148512 2.249662 10.009565 0.000000 46 H 8.508380 8.075595 4.798840 7.532991 4.298456 47 H 13.207275 11.061237 4.700575 11.198726 2.451503 48 H 10.550652 10.212769 6.348172 9.066568 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010243090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2815 2551. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000449 -0.000003158 -0.000002085 2 9 0.000000321 -0.000002322 -0.000000733 3 9 -0.000000125 0.000001425 -0.000000203 4 8 -0.000000176 0.000001452 0.000000588 5 7 0.000000045 -0.000001151 0.000003026 6 7 0.000000112 -0.000000230 -0.000001349 7 7 -0.000000127 0.000000447 0.000003584 8 7 0.000000064 -0.000001196 0.000005206 9 7 -0.000000290 0.000002436 -0.000000020 10 6 0.000000027 0.000000057 0.000000067 11 6 0.000000097 -0.000000376 -0.000001681 12 6 0.000000143 -0.000001426 0.000001300 13 6 -0.000000017 0.000000441 0.000000013 14 6 -0.000000022 0.000001087 -0.000002862 15 6 0.000000233 -0.000001050 -0.000001656 16 6 0.000000047 -0.000000798 -0.000000371 17 6 -0.000000307 0.000001991 0.000000260 18 6 0.000000146 -0.000001202 -0.000001479 19 6 0.000000064 -0.000000474 -0.000000524 20 6 -0.000000305 0.000002337 0.000000298 21 6 -0.000000065 -0.000001660 0.000003813 22 6 0.000000419 -0.000002812 -0.000001873 23 6 -0.000000130 0.000001102 -0.000000161 24 6 0.000000093 -0.000000455 -0.000001148 25 6 -0.000000361 0.000000283 0.000005263 26 6 0.000000225 -0.000001345 -0.000001289 27 6 -0.000000118 0.000001228 -0.000000766 28 6 0.000000108 -0.000000613 -0.000001008 29 6 -0.000000194 0.000001970 -0.000000426 30 6 -0.000000088 0.000001060 -0.000000577 31 6 -0.000000251 0.000001798 -0.000000247 32 1 0.000000233 -0.000001354 -0.000002122 33 1 0.000000149 -0.000001486 0.000001431 34 1 0.000000249 -0.000002512 0.000000902 35 1 -0.000000154 0.000002077 -0.000002441 36 1 -0.000000086 0.000001576 -0.000002913 37 1 0.000000067 0.000000727 -0.000004100 38 1 -0.000000275 0.000001568 0.000001825 39 1 -0.000000365 0.000002945 0.000000650 40 1 0.000000212 -0.000001450 -0.000000820 41 1 -0.000000443 0.000003570 0.000000539 42 1 0.000000242 -0.000003055 0.000003463 43 1 0.000000533 -0.000003812 -0.000002012 44 1 -0.000000360 0.000001148 0.000006099 45 1 0.000000382 -0.000002642 -0.000001599 46 1 -0.000000207 0.000001921 -0.000000645 47 1 0.000000193 -0.000001327 -0.000001088 48 1 -0.000000388 0.000003262 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000024 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= 4.64D-11 DEPred=-1.87D-12 R=-2.48D+01 Trust test=-2.48D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.62202017D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70612 0.29388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.895569D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714517 2.562697 2 9 0 -3.569186 -1.142761 1.731908 3 9 0 -7.010345 -1.112177 -1.438199 4 8 0 -0.873559 0.290269 -1.258484 5 7 0 -2.130712 2.040710 0.730747 6 7 0 1.550276 -1.017724 0.229859 7 7 0 -1.823375 2.743139 -0.382146 8 7 0 -3.484779 3.761557 0.751154 9 7 0 8.660960 0.929677 -1.670674 10 6 0 -1.561302 -0.209816 -0.138803 11 6 0 -0.886715 -1.562266 0.256172 12 6 0 -1.438143 0.801591 1.025628 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805311 -2.513698 -0.940738 15 6 0 0.478423 -1.383338 0.866205 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242482 -1.770090 18 6 0 2.652168 -0.968560 1.055226 19 6 0 -5.304170 -1.134881 0.170777 20 6 0 -4.851004 -0.456606 -2.113591 21 6 0 -3.122142 2.659645 1.390303 22 6 0 2.404217 -1.316043 2.361011 23 6 0 -5.722418 -0.899781 -1.130726 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665698 3.762724 -0.326431 26 6 0 5.113808 -0.522478 1.273536 27 6 0 4.033863 -0.212306 -0.863931 28 6 0 6.325762 -0.139210 0.723648 29 6 0 5.240870 0.172591 -1.425715 30 6 0 6.396817 0.211579 -0.633210 31 6 0 7.644690 0.607347 -1.205048 32 1 0 -1.527031 -2.012007 1.020951 33 1 0 -0.380151 1.026613 1.182496 34 1 0 -1.859322 0.401279 1.947617 35 1 0 -0.152186 -2.100516 -1.710752 36 1 0 -1.796841 -2.677962 -1.370248 37 1 0 -0.403921 -3.479713 -0.623563 38 1 0 -1.072262 1.245531 -1.315178 39 1 0 -2.815625 0.095720 -2.522177 40 1 0 -5.989074 -1.482683 0.934835 41 1 0 -5.210880 -0.286116 -3.121963 42 1 0 -3.535532 2.282941 2.315548 43 1 0 3.087328 -1.361055 3.197084 44 1 0 -2.680004 4.529054 -1.089423 45 1 0 5.080897 -0.791495 2.324007 46 1 0 3.135424 -0.244002 -1.469686 47 1 0 7.219375 -0.110120 1.337850 48 1 0 5.294580 0.443799 -2.474761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075917 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130653 4.811920 7 N 5.930666 4.755766 6.548540 2.772488 1.351441 8 N 7.156477 5.002134 6.401263 4.786121 2.189802 9 N 9.352683 12.862699 15.805474 9.564820 11.111318 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839990 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660117 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959272 3.843805 6.111071 4.205489 1.342024 22 C 1.711993 6.008938 10.154287 5.140506 5.872915 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641545 11.141222 5.201011 6.619004 25 C 7.072799 5.396002 6.623945 4.017266 2.090255 26 C 4.702403 8.717181 12.437699 6.551355 7.703741 27 C 4.977178 8.087675 11.095679 4.948843 6.754336 28 C 6.077503 9.996684 13.545184 7.479540 8.732929 29 C 6.294682 9.450811 12.318404 6.117848 7.904455 30 C 6.767070 10.331953 13.496382 7.297639 8.827505 31 C 8.191640 11.723464 14.757411 8.524316 10.067786 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270992 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944199 6.934367 2.537869 5.198580 36 H 4.784385 3.888627 5.443980 3.110521 5.176052 37 H 3.821410 4.585683 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866807 3.475227 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699460 44 H 8.005960 6.396877 7.120182 4.610761 3.131548 45 H 4.433124 8.677437 12.667090 7.032781 7.909941 46 H 4.909746 7.483968 10.182895 4.049938 6.147682 47 H 6.775522 10.845030 14.532567 8.508634 9.613468 48 H 7.118557 9.938793 12.446153 6.288787 8.243808 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613555 10.717753 12.704478 0.000000 10 C 3.235822 2.974532 4.501509 10.399025 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588008 2.428959 3.609079 10.453627 1.547259 13 C 4.676164 3.424826 4.416698 11.841529 1.535095 14 C 3.026058 5.383570 7.029998 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317760 4.702992 12.939792 2.577683 17 C 5.504729 3.703607 4.731828 12.236998 2.548759 18 C 1.377612 5.989427 7.754262 6.865815 4.444629 19 C 6.855701 5.240296 5.255675 14.236509 3.867899 20 C 6.839809 4.733160 5.278847 13.590111 3.844845 21 C 6.058148 2.198942 1.324473 12.296498 3.606687 22 C 2.315172 6.471044 7.940651 7.774611 4.816446 23 C 7.399809 5.388300 5.502415 14.509308 4.332995 24 C 2.454827 6.710396 8.605259 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752715 4.127464 26 C 3.746104 7.844110 9.620891 4.833157 6.830049 27 C 2.830774 6.578299 8.656216 4.833733 5.641959 28 C 4.880664 8.714308 10.557626 3.511189 7.934393 29 C 4.216428 7.589487 9.682789 3.511438 6.933393 30 C 5.073957 8.604847 10.590786 2.591975 7.984590 31 C 6.468516 9.740792 11.732044 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481121 2.160950 34 H 4.073035 3.303543 3.919835 11.137664 2.194401 35 H 2.799426 5.293304 7.178514 9.319614 2.833969 36 H 4.064471 5.510480 6.986908 11.066657 2.768336 37 H 3.257085 6.387254 7.988586 10.134655 3.502392 38 H 3.793041 1.917694 4.052204 9.744831 1.934180 39 H 5.279635 3.545860 4.959922 11.538307 2.710563 40 H 7.586499 6.078245 5.814403 15.074204 4.730544 41 H 7.581766 5.306428 5.862092 14.000440 4.714285 42 H 6.411702 3.228129 2.153186 12.902546 4.016871 43 H 3.359291 7.332824 8.684257 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912633 4.961054 45 H 4.111195 8.214979 9.827256 5.633539 7.107925 46 H 2.449448 5.890284 8.050076 5.652385 4.881768 47 H 5.847228 9.636950 11.397939 3.494361 8.904535 48 H 4.844671 7.767322 9.924274 3.495017 7.272348 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439159 22 C 3.914231 4.585995 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583403 7.054603 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688997 8.337945 6.626005 4.732208 27 C 5.223898 5.877182 7.086939 5.359096 4.123814 28 C 7.366372 7.826526 9.445903 7.698089 5.979929 29 C 6.586787 7.142404 8.357142 6.633827 5.509512 30 C 7.548997 8.030346 9.460031 7.706644 6.310261 31 C 8.923410 9.354758 10.760560 9.011842 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408218 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835320 8.594926 6.947805 4.863973 46 H 4.570996 5.313885 6.256703 4.578286 3.716736 47 H 8.305868 8.710988 10.422558 8.681287 6.876334 48 H 7.049163 7.596730 8.616381 6.950445 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309085 6.827796 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912314 4.342185 7.250773 5.585274 5.076637 26 C 9.127108 9.158260 2.511239 10.494065 10.524944 27 C 8.141652 7.607449 2.482774 9.440373 8.975645 28 C 10.326688 10.156570 3.780616 11.685561 11.535630 29 C 9.463130 8.776821 3.762801 10.745052 10.134841 30 C 10.483379 9.991462 4.273868 11.805611 11.364483 31 C 11.830073 11.210602 5.702421 13.137779 12.573775 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636827 4.296964 5.490141 5.579955 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102696 4.405636 5.371485 43 H 7.581469 8.341008 2.220580 8.923392 9.593665 44 H 5.798614 4.892381 7.953321 6.368242 5.533440 45 H 9.240202 9.540835 2.745885 10.611500 10.883340 46 H 7.392133 6.661565 2.670899 8.643583 8.015164 47 H 11.250886 11.180221 4.655769 12.619484 12.558923 48 H 9.811384 8.868662 4.630109 11.037419 10.191862 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823624 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632884 7.947036 0.000000 26 C 8.830086 3.025596 11.106153 1.403782 9.024609 27 C 8.033560 3.778126 9.784111 1.403217 7.808578 28 C 9.876280 4.409581 12.213755 2.425957 9.857692 29 C 9.168172 4.960033 11.019560 2.426841 8.752788 30 C 10.034850 5.219181 12.180251 2.803777 9.738271 31 C 11.263767 6.624105 13.452009 4.232348 10.818155 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664012 3.871289 34 H 2.646796 4.614959 5.108078 6.065506 4.137734 35 H 6.410641 4.871329 5.727625 4.901477 6.527761 36 H 6.153626 5.781523 4.316185 6.398550 6.582317 37 H 7.009714 4.634090 5.932931 5.355600 7.593208 38 H 3.677139 5.671149 5.124484 5.635217 3.138936 39 H 4.687768 7.285969 3.372922 7.434891 4.276762 40 H 5.058224 8.515226 2.162735 9.990025 6.336396 41 H 5.779350 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945169 5.175808 8.213258 3.150622 43 H 7.614985 1.080595 9.826207 2.948837 8.471456 44 H 3.136753 8.480563 6.223362 8.508588 1.081491 45 H 8.948297 2.727845 11.342774 2.165836 9.368856 46 H 7.467787 4.044524 8.888549 2.147345 7.142401 47 H 10.706135 5.068220 13.198767 3.408811 10.746321 48 H 9.523125 5.902198 11.179709 3.409988 8.888004 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708902 5.020589 6.821947 6.255238 7.063170 34 H 7.066276 6.558271 8.293722 7.864121 8.652195 35 H 6.255148 4.669630 7.192832 5.859463 7.028251 36 H 7.706671 6.350821 8.763923 7.593294 8.719444 37 H 6.541373 5.516127 7.632992 6.771000 7.737944 38 H 6.935039 5.329299 7.797761 6.404612 7.571082 39 H 8.812804 7.054087 9.703377 8.131129 9.404824 40 H 11.149471 10.262002 12.389701 11.594127 12.599190 41 H 11.223879 9.516797 12.161596 10.598431 11.881928 42 H 9.152445 8.580856 10.278428 9.771175 10.565854 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583583 8.222369 10.304549 9.046110 10.061680 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382973 3.251867 0.000000 34 H 10.015388 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045569 2.473855 4.854832 4.877627 1.774130 38 H 8.740976 4.034335 2.601022 3.460932 3.492713 39 H 10.555320 4.319344 4.530198 4.581150 3.546233 40 H 13.958039 4.494155 6.149627 4.650795 6.438176 41 H 13.028373 5.806305 6.602088 6.116052 5.556433 42 H 11.840590 4.914940 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667220 5.397808 5.926897 44 H 11.045020 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867846 7.052022 6.736318 46 H 4.596554 5.573831 4.583427 6.086200 3.783270 47 H 2.676188 8.956406 7.685643 9.113511 8.221652 48 H 2.676179 8.048935 6.776266 8.410562 6.060075 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357778 4.701719 43 H 6.815415 5.592395 6.667607 8.347275 9.354872 44 H 7.266355 8.338940 3.662966 4.661075 7.154617 45 H 8.031785 6.782177 7.433337 9.307401 11.178184 46 H 5.501026 4.869570 4.466229 6.052944 9.516959 47 H 9.758062 8.562473 8.810652 10.753762 13.285687 48 H 7.826468 7.161969 6.521050 8.117810 11.943933 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610393 0.000000 44 H 5.807100 4.167826 9.291375 0.000000 45 H 11.654813 9.148501 2.249662 10.009562 0.000000 46 H 8.508383 8.075586 4.798840 7.532985 4.298456 47 H 13.207276 11.061223 4.700575 11.198718 2.451503 48 H 10.550656 10.212756 6.348172 9.066557 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011613833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2835 2644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 814 238. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000455 -0.000003135 -0.000002062 2 9 0.000000313 -0.000002325 -0.000000755 3 9 -0.000000091 0.000001424 -0.000000204 4 8 -0.000000177 0.000001437 0.000000593 5 7 -0.000000062 -0.000001175 0.000003179 6 7 0.000000141 -0.000000233 -0.000001365 7 7 -0.000000031 0.000000506 0.000003464 8 7 0.000000101 -0.000001345 0.000005226 9 7 -0.000000229 0.000002445 -0.000000053 10 6 0.000000066 0.000000078 0.000000026 11 6 0.000000120 -0.000000417 -0.000001686 12 6 0.000000170 -0.000001463 0.000001296 13 6 0.000000031 0.000000446 0.000000085 14 6 -0.000000022 0.000001102 -0.000002849 15 6 0.000000180 -0.000001053 -0.000001655 16 6 -0.000000000 -0.000000824 -0.000000312 17 6 -0.000000356 0.000002006 0.000000173 18 6 0.000000199 -0.000001195 -0.000001489 19 6 0.000000062 -0.000000472 -0.000000564 20 6 -0.000000321 0.000002333 0.000000314 21 6 -0.000000133 -0.000001574 0.000003809 22 6 0.000000402 -0.000002805 -0.000001884 23 6 -0.000000137 0.000001094 -0.000000146 24 6 0.000000088 -0.000000440 -0.000001176 25 6 -0.000000402 0.000000350 0.000005288 26 6 0.000000175 -0.000001356 -0.000001282 27 6 -0.000000097 0.000001224 -0.000000709 28 6 0.000000133 -0.000000605 -0.000001041 29 6 -0.000000182 0.000001971 -0.000000418 30 6 -0.000000039 0.000001075 -0.000000630 31 6 -0.000000394 0.000001757 -0.000000173 32 1 0.000000220 -0.000001349 -0.000002121 33 1 0.000000162 -0.000001478 0.000001432 34 1 0.000000239 -0.000002514 0.000000913 35 1 -0.000000153 0.000002078 -0.000002449 36 1 -0.000000093 0.000001577 -0.000002913 37 1 0.000000068 0.000000729 -0.000004099 38 1 -0.000000281 0.000001573 0.000001823 39 1 -0.000000351 0.000002958 0.000000652 40 1 0.000000222 -0.000001453 -0.000000825 41 1 -0.000000433 0.000003572 0.000000548 42 1 0.000000272 -0.000003062 0.000003406 43 1 0.000000525 -0.000003812 -0.000002016 44 1 -0.000000344 0.000001143 0.000006093 45 1 0.000000383 -0.000002641 -0.000001610 46 1 -0.000000205 0.000001929 -0.000000648 47 1 0.000000197 -0.000001337 -0.000001081 48 1 -0.000000393 0.000003255 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000037 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.20357635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930378D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 0.00000 0.00000 0.00000 0.00000 2.21202 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 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2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A78 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12091 -0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D5 -2.80458 0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 -0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11390 -0.00000 0.00000 -0.00000 -0.00000 3.11390 D9 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 -0.00000 0.00000 -0.00000 -0.00000 -0.98135 D11 1.10579 -0.00000 0.00000 -0.00000 -0.00000 1.10578 D12 -3.11957 -0.00000 0.00000 -0.00000 -0.00000 -3.11958 D13 2.12754 -0.00000 0.00000 -0.00001 -0.00001 2.12753 D14 -2.06851 -0.00000 0.00000 -0.00001 -0.00001 -2.06852 D15 -0.01069 -0.00000 0.00000 -0.00001 -0.00001 -0.01069 D16 -0.00375 0.00000 0.00000 0.00000 0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 0.00000 0.00000 0.00000 0.00000 -3.11536 D19 0.03307 -0.00000 0.00000 0.00000 0.00000 0.03307 D20 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 -0.00000 -0.00000 -3.12054 D22 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13698 -0.00000 0.00000 -0.00000 -0.00000 -3.13698 D24 0.00593 -0.00000 0.00000 0.00000 0.00000 0.00593 D25 -3.14030 0.00000 0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 0.00000 -0.00001 -0.00001 -0.92420 D31 1.24686 -0.00000 0.00000 -0.00001 -0.00001 1.24685 D32 -2.98856 -0.00000 0.00000 -0.00001 -0.00001 -2.98857 D33 -2.99430 -0.00000 0.00000 -0.00001 -0.00001 -2.99431 D34 -0.82325 -0.00000 0.00000 -0.00001 -0.00001 -0.82326 D35 1.22451 -0.00000 0.00000 -0.00001 -0.00001 1.22451 D36 1.17201 0.00000 0.00000 -0.00000 -0.00000 1.17201 D37 -2.94013 -0.00000 0.00000 -0.00000 -0.00000 -2.94013 D38 -0.89236 0.00000 0.00000 -0.00000 -0.00000 -0.89237 D39 1.15754 0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 -0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 0.00000 0.00000 -3.07495 D43 1.12360 0.00000 0.00000 0.00000 0.00000 1.12360 D44 -0.97643 0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 -0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13008 -0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 -0.00000 0.00000 -0.00000 -0.00000 -3.09928 D49 0.04732 -0.00000 0.00000 -0.00000 -0.00000 0.04731 D50 1.12370 -0.00000 0.00000 -0.00000 -0.00000 1.12370 D51 -2.01290 -0.00000 0.00000 -0.00000 -0.00000 -2.01290 D52 -0.98915 0.00000 0.00000 -0.00000 -0.00000 -0.98915 D53 2.15745 0.00000 0.00000 -0.00000 -0.00000 2.15745 D54 1.12784 0.00000 0.00000 -0.00000 -0.00000 1.12784 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06328 0.00000 0.00000 -0.00000 -0.00000 -3.06328 D57 -1.07246 0.00000 0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 0.00000 0.00000 -0.00000 -0.00000 3.10748 D59 1.01961 0.00000 0.00000 -0.00000 -0.00000 1.01961 D60 -3.11781 -0.00000 0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92770 -0.00000 0.00000 -0.00002 -0.00002 1.92768 D64 -1.24522 -0.00000 0.00000 -0.00002 -0.00002 -1.24524 D65 -2.17224 -0.00000 0.00000 -0.00002 -0.00002 -2.17225 D66 0.93802 -0.00000 0.00000 -0.00002 -0.00002 0.93801 D67 -0.11002 -0.00000 0.00000 -0.00002 -0.00002 -0.11003 D68 3.00024 -0.00000 0.00000 -0.00002 -0.00002 3.00023 D69 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 -0.00000 0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D88 -0.00177 0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11817 0.00000 0.00000 -0.00004 -0.00004 -3.11821 D90 0.02377 -0.00000 0.00000 -0.00005 -0.00005 0.02372 D91 0.02251 -0.00000 0.00000 -0.00005 -0.00005 0.02246 D92 -3.11874 -0.00000 0.00000 -0.00005 -0.00005 -3.11879 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D102 0.00232 -0.00000 0.00000 -0.00001 -0.00001 0.00232 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00038 D104 -3.13961 0.00000 0.00000 -0.00001 -0.00001 -3.13962 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D112 -0.00115 -0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.216918D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714491 2.562696 2 9 0 -3.569189 -1.142782 1.731897 3 9 0 -7.010337 -1.112186 -1.438222 4 8 0 -0.873559 0.290294 -1.258471 5 7 0 -2.130731 2.040708 0.730771 6 7 0 1.550281 -1.017717 0.229854 7 7 0 -1.823392 2.743153 -0.382112 8 7 0 -3.484815 3.761543 0.751186 9 7 0 8.660980 0.929615 -1.670692 10 6 0 -1.561304 -0.209805 -0.138797 11 6 0 -0.886710 -1.562255 0.256167 12 6 0 -1.438155 0.801591 1.025643 13 6 0 -3.038210 -0.457598 -0.476239 14 6 0 -0.805303 -2.513679 -0.940749 15 6 0 0.478427 -1.383325 0.866201 16 6 0 -3.968980 -0.907499 0.461846 17 6 0 -3.519360 -0.242466 -1.770091 18 6 0 2.652171 -0.968547 1.055222 19 6 0 -5.304168 -1.134896 0.170760 20 6 0 -4.850998 -0.456594 -2.113599 21 6 0 -3.122172 2.659628 1.390327 22 6 0 2.404218 -1.316019 2.361010 23 6 0 -5.722413 -0.899785 -1.130742 24 6 0 3.948882 -0.565541 0.491430 25 6 0 -2.665724 3.762729 -0.326392 26 6 0 5.113803 -0.522420 1.273545 27 6 0 4.033885 -0.212373 -0.863954 28 6 0 6.325760 -0.139168 0.723654 29 6 0 5.240896 0.172508 -1.425741 30 6 0 6.396831 0.211549 -0.633222 31 6 0 7.644708 0.607300 -1.205063 32 1 0 -1.527025 -2.012004 1.020944 33 1 0 -0.380166 1.026620 1.182518 34 1 0 -1.859335 0.401268 1.947627 35 1 0 -0.152181 -2.100488 -1.710761 36 1 0 -1.796833 -2.677945 -1.370259 37 1 0 -0.403908 -3.479693 -0.623580 38 1 0 -1.072267 1.245555 -1.315156 39 1 0 -2.815620 0.095749 -2.522172 40 1 0 -5.989072 -1.482710 0.934812 41 1 0 -5.210870 -0.286096 -3.121971 42 1 0 -3.535566 2.282909 2.315563 43 1 0 3.087328 -1.361029 3.197084 44 1 0 -2.680031 4.529067 -1.089375 45 1 0 5.080879 -0.791377 2.324031 46 1 0 3.135455 -0.244111 -1.469720 47 1 0 7.219364 -0.110035 1.337868 48 1 0 5.294617 0.443661 -2.474801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.610999 4.273457 6.297563 0.000000 5 N 5.075899 3.634010 6.201276 2.932834 0.000000 6 N 2.562361 5.336736 8.722131 3.130656 4.811936 7 N 5.930647 4.755769 6.548543 2.772491 1.351442 8 N 7.156460 5.002131 6.401254 4.786120 2.189802 9 N 9.352683 12.862717 15.805479 9.564837 11.111372 10 C 3.861506 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369640 2.392957 3.841117 12 C 3.672576 2.969965 6.386109 2.407773 1.449835 13 C 5.017653 2.372190 4.139045 2.420112 2.919234 14 C 3.916182 4.081846 6.380761 2.822742 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306977 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259408 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260477 9.980078 4.400981 5.660127 19 C 6.536701 2.333959 2.345283 4.868691 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661203 21 C 5.959256 3.843802 6.111063 4.205488 1.342025 22 C 1.711993 6.008943 10.154288 5.140497 5.872909 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641555 11.141224 5.201015 6.619027 25 C 7.072780 5.396003 6.623943 4.017267 2.090255 26 C 4.702402 8.717184 12.437696 6.551345 7.703733 27 C 4.977179 8.087697 11.095688 4.948872 6.754407 28 C 6.077503 9.996691 13.545182 7.479536 8.732935 29 C 6.294682 9.450834 12.318413 6.117877 7.904530 30 C 6.767070 10.331968 13.496387 7.297651 8.827549 31 C 8.191640 11.723481 14.757416 8.524331 10.067836 32 H 2.767167 2.330545 6.076502 3.305045 4.107692 33 H 3.270972 3.895894 7.443248 2.596929 2.072904 34 H 3.416318 2.313922 6.347231 3.356059 2.059650 35 H 4.384983 4.944193 6.934358 2.537872 5.198581 36 H 4.784391 3.888617 5.443973 3.110527 5.176051 37 H 3.821423 4.585677 7.064958 3.851813 5.940625 38 H 5.208239 4.606876 6.390208 0.977354 2.436890 39 H 6.469717 4.494323 4.497744 2.325164 3.851439 40 H 6.938235 2.570356 2.609896 5.841447 5.229045 41 H 8.360961 5.195101 2.599138 4.755747 5.453889 42 H 5.866793 3.475220 6.139349 4.881651 2.131617 43 H 2.446110 6.819357 11.113542 6.186071 6.699452 44 H 8.005940 6.396879 7.120181 4.610762 3.131548 45 H 4.433124 8.677430 12.667082 7.032757 7.909899 46 H 4.909747 7.483998 10.182909 4.049989 6.147786 47 H 6.775521 10.845032 14.532562 8.508622 9.613456 48 H 7.118558 9.938822 12.446166 6.288830 8.243910 6 7 8 9 10 6 N 0.000000 7 N 5.089235 0.000000 8 N 6.961702 2.254287 0.000000 9 N 7.613555 10.717809 12.704552 0.000000 10 C 3.235829 2.974534 4.501507 10.399043 0.000000 11 C 2.497226 4.452113 5.944579 10.053885 1.562112 12 C 3.588024 2.428959 3.609079 10.453667 1.547259 13 C 4.676168 3.424828 4.416693 11.841542 1.535095 14 C 3.026051 5.383574 7.029996 10.099485 2.553919 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525233 4.317763 4.702987 12.939807 2.577683 17 C 5.504730 3.703609 4.731820 12.237008 2.548759 18 C 1.377612 5.989433 7.754275 6.865815 4.444631 19 C 6.855705 5.240299 5.255669 14.236520 3.867899 20 C 6.839809 4.733162 5.278838 13.590117 3.844845 21 C 6.058166 2.198942 1.324472 12.296563 3.606684 22 C 2.315172 6.471034 7.940647 7.774610 4.816442 23 C 7.399810 5.388303 5.502406 14.509316 4.332995 24 C 2.454827 6.710416 8.605288 5.395751 5.557508 25 C 6.398185 1.323693 1.353545 11.752783 4.127465 26 C 3.746105 7.844096 9.620885 4.833157 6.830044 27 C 2.830774 6.578374 8.656300 4.833733 5.641986 28 C 4.880665 8.714309 10.557636 3.511189 7.934393 29 C 4.216428 7.589568 9.682882 3.511437 6.933420 30 C 5.073957 8.604890 10.590843 2.591975 7.984605 31 C 6.468516 9.740843 11.732111 1.163404 9.303507 32 H 3.329300 4.966680 6.102422 10.940451 2.143383 33 H 2.968755 2.734494 4.159891 9.481168 2.160951 34 H 4.073051 3.303544 3.919835 11.137703 2.194402 35 H 2.799420 5.293308 7.178512 9.319600 2.833969 36 H 4.064466 5.510485 6.986903 11.066644 2.768336 37 H 3.257073 6.387258 7.988584 10.134626 3.502392 38 H 3.793048 1.917696 4.052203 9.744862 1.934180 39 H 5.279635 3.545861 4.959914 11.538315 2.710563 40 H 7.586503 6.078248 5.814397 15.074216 4.730544 41 H 7.581765 5.306429 5.862082 14.000443 4.714285 42 H 6.411720 3.228129 2.153186 12.902612 4.016867 43 H 3.359291 7.332812 8.684251 7.746476 5.836369 44 H 7.099487 2.103222 2.150451 11.912704 4.961054 45 H 4.111196 8.214930 9.827209 5.633538 7.107908 46 H 2.449448 5.890399 8.050196 5.652385 4.881811 47 H 5.847229 9.636931 11.397927 3.494361 8.904529 48 H 4.844671 7.767436 9.924402 3.495017 7.272386 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815225 4.491028 17 C 3.574691 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457021 5.914971 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834902 5.829559 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909980 2.534010 3.634310 6.129021 5.439162 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178679 6.532381 24 C 4.942848 5.583423 7.054608 5.333728 3.585148 25 C 5.644442 3.478974 4.239382 6.575097 6.147343 26 C 6.174340 6.688992 8.337941 6.626011 4.732209 27 C 5.223898 5.877238 7.086959 5.359071 4.123815 28 C 7.366373 7.826532 9.445902 7.698090 5.979929 29 C 6.586788 7.142461 8.357163 6.633802 5.509512 30 C 7.548998 8.030379 9.460042 7.706632 6.310262 31 C 8.923411 9.354796 10.760572 9.011828 7.720642 32 H 1.094147 2.815002 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190907 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703084 4.011772 1.093114 2.718956 38 H 3.222931 2.410460 2.733028 3.787254 3.751530 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147910 5.092851 3.427756 5.608216 6.468626 41 H 5.633717 5.711318 3.427793 5.397118 7.034027 42 H 5.103218 2.873557 3.943590 6.408211 5.626194 43 H 4.947976 5.465536 7.199424 5.796796 3.498554 44 H 6.490816 4.462022 5.036969 7.289511 6.982586 45 H 6.362581 6.835289 8.594913 6.947824 4.863974 46 H 4.570996 5.313967 6.256734 4.578244 3.716737 47 H 8.305869 8.710981 10.422553 8.681295 6.876334 48 H 7.049163 7.596805 8.616410 6.950410 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826228 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782004 4.309077 6.827810 4.543881 4.997716 22 C 6.662684 7.301185 1.373790 8.015561 8.567315 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925298 7.809834 1.470284 9.276094 9.178014 25 C 4.912314 4.342183 7.250782 5.585273 5.076635 26 C 9.127107 9.158253 2.511239 10.494064 10.524938 27 C 8.141670 7.607464 2.482774 9.440387 8.975656 28 C 10.326691 10.156566 3.780616 11.685563 11.535627 29 C 9.463150 8.776837 3.762802 10.745068 10.134852 30 C 10.483390 9.991469 4.273868 11.805620 11.364488 31 C 11.830086 11.210610 5.702421 13.137789 12.573781 32 H 2.737821 3.858826 4.307628 3.969753 4.826329 33 H 4.140020 4.492552 3.632074 5.471892 5.749143 34 H 2.893271 4.122076 4.798590 4.169404 5.116594 35 H 4.550978 3.846253 4.098334 5.569152 4.994351 36 H 3.348031 3.009739 5.347769 4.130029 3.849010 37 H 4.528142 4.636828 4.296958 5.490137 5.579955 38 H 4.022975 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657364 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715215 4.803161 7.102713 4.405624 5.371473 43 H 7.581471 8.341004 2.220580 8.923395 9.593663 44 H 5.798615 4.892379 7.953329 6.368242 5.533439 45 H 9.240193 9.540821 2.745886 10.611493 10.883328 46 H 7.392160 6.661591 2.670899 8.643605 8.015183 47 H 11.250884 11.180212 4.655769 12.619482 12.558915 48 H 9.811410 8.868686 4.630109 11.037440 10.191881 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078036 8.854813 0.000000 24 C 7.823653 2.538608 9.812090 0.000000 25 C 2.091004 7.662906 5.632882 7.947061 0.000000 26 C 8.830083 3.025596 11.106150 1.403782 9.024597 27 C 8.033637 3.778126 9.784123 1.403217 7.808660 28 C 9.876292 4.409581 12.213754 2.425958 9.857697 29 C 9.168255 4.960033 11.019572 2.426841 8.752879 30 C 10.034902 5.219181 12.180257 2.803777 9.738323 31 C 11.263827 6.624105 13.452016 4.232348 10.818216 32 H 4.950261 4.211275 4.844385 5.688426 6.038169 33 H 3.198203 3.824865 6.132031 4.664036 3.871289 34 H 2.646796 4.614959 5.108079 6.065527 4.137734 35 H 6.410639 4.871333 5.727617 4.901472 6.527763 36 H 6.153620 5.781525 4.316179 6.398545 6.582318 37 H 7.009711 4.634095 5.932928 5.355587 7.593209 38 H 3.677139 5.671138 5.124485 5.635225 3.138937 39 H 4.687761 7.285964 3.372922 7.434891 4.276759 40 H 5.058218 8.515230 2.162735 9.990031 6.336396 41 H 5.779341 9.439989 2.145526 9.850677 5.539496 42 H 1.081145 6.945170 5.175796 8.213288 3.150622 43 H 7.614982 1.080595 9.826208 2.948837 8.471446 44 H 3.136752 8.480553 6.223362 8.508612 1.081491 45 H 8.948256 2.727844 11.342765 2.165836 9.368804 46 H 7.467895 4.044525 8.888567 2.147345 7.142524 47 H 10.706127 5.068220 13.198762 3.408811 10.746303 48 H 9.523238 5.902198 11.179727 3.409988 8.888133 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141272 8.078497 7.520844 8.394518 33 H 5.708897 5.020657 6.821954 6.255306 7.063210 34 H 7.066275 6.558322 8.293730 7.864173 8.652228 35 H 6.255155 4.669605 7.192835 5.859438 7.028240 36 H 7.706677 6.350800 8.763925 7.593272 8.719434 37 H 6.541382 5.516082 7.632993 6.770955 7.737920 38 H 6.935025 5.329346 7.797757 6.404661 7.571105 39 H 8.812795 7.054102 9.703371 8.131144 9.404829 40 H 11.149472 10.262017 12.389705 11.594142 12.599200 41 H 11.223872 9.516805 12.161590 10.598440 11.881930 42 H 9.152446 8.580930 10.278443 9.771256 10.565907 43 H 2.917167 4.325206 4.254202 5.325420 5.300665 44 H 9.583568 8.222453 10.304551 9.046205 10.061732 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383017 3.251864 0.000000 34 H 10.015425 2.606349 1.778875 0.000000 35 H 8.269178 3.059450 4.266362 4.749417 0.000000 36 H 9.998140 2.496822 4.716716 4.527011 1.776029 37 H 9.045543 2.473856 4.854834 4.877626 1.774130 38 H 8.741003 4.034335 2.601021 3.460932 3.492716 39 H 10.555327 4.319348 4.530198 4.581150 3.546231 40 H 13.958050 4.494156 6.149628 4.650796 6.438168 41 H 13.028376 5.806309 6.602087 6.116052 5.556426 42 H 11.840651 4.914932 3.580308 2.546704 6.846368 43 H 6.634977 5.143113 4.667211 5.397806 5.926901 44 H 11.045084 6.969109 4.766342 5.189957 7.122299 45 H 4.580832 6.844878 5.867809 7.051996 6.736337 46 H 4.596553 5.573828 4.583526 6.086271 3.783224 47 H 2.676188 8.956408 7.685634 9.113507 8.221661 48 H 2.676179 8.048932 6.776355 8.410630 6.060038 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822132 0.000000 39 H 3.171468 4.712196 2.412100 0.000000 40 H 4.931207 6.132747 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420168 7.187033 4.508444 5.357768 4.701708 43 H 6.815417 5.592400 6.667595 8.347269 9.354877 44 H 7.266358 8.338941 3.662968 4.661074 7.154618 45 H 8.031802 6.782208 7.433303 9.307383 11.178179 46 H 5.500991 4.869500 4.466310 6.052971 9.516979 47 H 9.758069 8.562485 8.810636 10.753751 13.285687 48 H 7.826436 7.161907 6.521122 8.117835 11.943953 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.485516 7.610394 0.000000 44 H 5.807098 4.167826 9.291362 0.000000 45 H 11.654800 9.148467 2.249660 10.009505 0.000000 46 H 8.508398 8.075687 4.798842 7.533111 4.298456 47 H 13.207267 11.061220 4.700574 11.198696 2.451502 48 H 10.550671 10.212863 6.348173 9.066695 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741282 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005201660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2528 994. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000418 -0.000003075 -0.000002188 2 9 0.000000296 -0.000002310 -0.000000767 3 9 -0.000000272 0.000001402 -0.000000232 4 8 -0.000000233 0.000001536 0.000000623 5 7 0.000000300 -0.000001028 0.000002676 6 7 -0.000000019 -0.000000270 -0.000001323 7 7 -0.000000373 0.000000203 0.000003965 8 7 -0.000000100 -0.000000812 0.000005043 9 7 -0.000000399 0.000002411 0.000000033 10 6 -0.000000096 0.000000022 0.000000210 11 6 0.000000086 -0.000000321 -0.000001664 12 6 0.000000071 -0.000001212 0.000001293 13 6 -0.000000174 0.000000405 -0.000000174 14 6 -0.000000038 0.000001065 -0.000002875 15 6 0.000000252 -0.000001106 -0.000001667 16 6 0.000000252 -0.000000742 -0.000000491 17 6 -0.000000134 0.000001968 0.000000542 18 6 0.000000066 -0.000001161 -0.000001432 19 6 0.000000081 -0.000000486 -0.000000435 20 6 -0.000000278 0.000002349 0.000000250 21 6 0.000000184 -0.000002036 0.000003828 22 6 0.000000503 -0.000002884 -0.000001812 23 6 -0.000000062 0.000001126 -0.000000186 24 6 0.000000108 -0.000000469 -0.000001082 25 6 -0.000000193 0.000000130 0.000005266 26 6 0.000000380 -0.000001331 -0.000001287 27 6 -0.000000158 0.000001253 -0.000000881 28 6 0.000000061 -0.000000611 -0.000001080 29 6 -0.000000123 0.000001986 -0.000000396 30 6 -0.000000113 0.000001033 -0.000000478 31 6 -0.000000102 0.000001839 -0.000000330 32 1 0.000000284 -0.000001372 -0.000002138 33 1 0.000000067 -0.000001492 0.000001436 34 1 0.000000276 -0.000002498 0.000000870 35 1 -0.000000158 0.000002071 -0.000002437 36 1 -0.000000066 0.000001576 -0.000002913 37 1 0.000000071 0.000000714 -0.000004115 38 1 -0.000000204 0.000001560 0.000001754 39 1 -0.000000404 0.000002923 0.000000666 40 1 0.000000187 -0.000001459 -0.000000807 41 1 -0.000000466 0.000003570 0.000000519 42 1 0.000000147 -0.000003067 0.000003605 43 1 0.000000589 -0.000003805 -0.000002003 44 1 -0.000000387 0.000001206 0.000006070 45 1 0.000000328 -0.000002687 -0.000001572 46 1 -0.000000223 0.000001942 -0.000000647 47 1 0.000000172 -0.000001342 -0.000001096 48 1 -0.000000406 0.000003282 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000053 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= 2.68D-11 DEPred=-4.22D-12 R=-6.36D+00 Trust test=-6.36D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.26687693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15312 0.84688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 -0.00000 1.89054 A36 1.98166 -0.00000 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1.92709 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21202 -0.00000 -0.00000 0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25474 0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 -0.00000 0.00000 2.08492 A62 2.12925 -0.00000 -0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00195 0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07394 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.529121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714494 2.562702 2 9 0 -3.569189 -1.142771 1.731903 3 9 0 -7.010338 -1.112187 -1.438215 4 8 0 -0.873558 0.290282 -1.258475 5 7 0 -2.130725 2.040710 0.730758 6 7 0 1.550279 -1.017719 0.229859 7 7 0 -1.823385 2.743147 -0.382130 8 7 0 -3.484803 3.761549 0.751164 9 7 0 8.660970 0.929641 -1.670688 10 6 0 -1.561303 -0.209809 -0.138798 11 6 0 -0.886712 -1.562259 0.256174 12 6 0 -1.438152 0.801593 1.025637 13 6 0 -3.038209 -0.457601 -0.476238 14 6 0 -0.805306 -2.513689 -0.940738 15 6 0 0.478425 -1.383327 0.866207 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519360 -0.242476 -1.770091 18 6 0 2.652170 -0.968551 1.055226 19 6 0 -5.304168 -1.134891 0.170766 20 6 0 -4.850998 -0.456603 -2.113597 21 6 0 -3.122163 2.659637 1.390310 22 6 0 2.404218 -1.316024 2.361014 23 6 0 -5.722413 -0.899787 -1.130737 24 6 0 3.948880 -0.565542 0.491434 25 6 0 -2.665714 3.762726 -0.326415 26 6 0 5.113811 -0.522469 1.273535 27 6 0 4.033870 -0.212322 -0.863937 28 6 0 6.325766 -0.139210 0.723645 29 6 0 5.240879 0.172566 -1.425724 30 6 0 6.396824 0.211562 -0.633218 31 6 0 7.644699 0.607319 -1.205059 32 1 0 -1.527027 -2.012002 1.020952 33 1 0 -0.380162 1.026620 1.182510 34 1 0 -1.859332 0.401276 1.947623 35 1 0 -0.152183 -2.100502 -1.710752 36 1 0 -1.796836 -2.677955 -1.370247 37 1 0 -0.403912 -3.479702 -0.623564 38 1 0 -1.072264 1.245543 -1.315165 39 1 0 -2.815620 0.095733 -2.522174 40 1 0 -5.989073 -1.482700 0.934820 41 1 0 -5.210871 -0.286110 -3.121970 42 1 0 -3.535557 2.282926 2.315550 43 1 0 3.087329 -1.361031 3.197088 44 1 0 -2.680019 4.529059 -1.089404 45 1 0 5.080898 -0.791471 2.324010 46 1 0 3.135432 -0.244024 -1.469694 47 1 0 7.219379 -0.110113 1.337848 48 1 0 5.294591 0.443761 -2.474774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611003 4.273457 6.297563 0.000000 5 N 5.075907 3.634010 6.201277 2.932834 0.000000 6 N 2.562361 5.336734 8.722130 3.130653 4.811931 7 N 5.930654 4.755769 6.548542 2.772489 1.351442 8 N 7.156467 5.002133 6.401257 4.786120 2.189802 9 N 9.352683 12.862710 15.805474 9.564827 11.111349 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672582 2.969965 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916179 4.081847 6.380762 2.822741 5.029233 15 C 1.749954 4.146141 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980078 4.400981 5.660125 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661203 21 C 5.959264 3.843804 6.111065 4.205488 1.342025 22 C 1.711993 6.008943 10.154288 5.140500 5.872913 23 C 7.497790 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641553 11.141222 5.201012 6.619019 25 C 7.072788 5.396003 6.623945 4.017266 2.090255 26 C 4.702403 8.717189 12.437699 6.551353 7.703752 27 C 4.977178 8.087685 11.095679 4.948851 6.754364 28 C 6.077503 9.996693 13.545184 7.479541 8.732946 29 C 6.294682 9.450822 12.318404 6.117857 7.904487 30 C 6.767070 10.331963 13.496383 7.297644 8.827531 31 C 8.191640 11.723475 14.757411 8.524322 10.067815 32 H 2.767166 2.330545 6.076502 3.305045 4.107693 33 H 3.270979 3.895894 7.443248 2.596929 2.072904 34 H 3.416325 2.313921 6.347231 3.356059 2.059650 35 H 4.384981 4.944194 6.934360 2.537871 5.198580 36 H 4.784389 3.888619 5.443974 3.110525 5.176051 37 H 3.821418 4.585679 7.064959 3.851813 5.940625 38 H 5.208244 4.606877 6.390209 0.977354 2.436889 39 H 6.469719 4.494322 4.497744 2.325164 3.851439 40 H 6.938236 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453889 42 H 5.866801 3.475223 6.139353 4.881652 2.131617 43 H 2.446111 6.819358 11.113543 6.186073 6.699456 44 H 8.005948 6.396879 7.120182 4.610761 3.131548 45 H 4.433124 8.677443 12.667091 7.032776 7.909943 46 H 4.909746 7.483978 10.182895 4.049950 6.147715 47 H 6.775522 10.845039 14.532568 8.508633 9.613482 48 H 7.118557 9.938804 12.446153 6.288800 8.243846 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961696 2.254286 0.000000 9 N 7.613555 10.717783 12.704521 0.000000 10 C 3.235826 2.974534 4.501508 10.399034 0.000000 11 C 2.497226 4.452113 5.944579 10.053884 1.562112 12 C 3.588019 2.428959 3.609080 10.453651 1.547259 13 C 4.676166 3.424828 4.416695 11.841535 1.535095 14 C 3.026053 5.383572 7.029996 10.099491 2.553918 15 C 1.299030 4.887174 6.495396 8.873539 2.558842 16 C 5.525232 4.317762 4.702989 12.939800 2.577683 17 C 5.504729 3.703608 4.731822 12.237000 2.548759 18 C 1.377612 5.989431 7.754272 6.865815 4.444631 19 C 6.855703 5.240298 5.255671 14.236514 3.867899 20 C 6.839809 4.733162 5.278840 13.590111 3.844845 21 C 6.058160 2.198942 1.324472 12.296537 3.606685 22 C 2.315172 6.471038 7.940651 7.774610 4.816444 23 C 7.399810 5.388302 5.502409 14.509310 4.332995 24 C 2.454827 6.710408 8.605278 5.395751 5.557505 25 C 6.398179 1.323693 1.353545 11.752753 4.127464 26 C 3.746104 7.844117 9.620907 4.833157 6.830051 27 C 2.830774 6.578326 8.656249 4.833733 5.641968 28 C 4.880664 8.714321 10.557649 3.511189 7.934397 29 C 4.216428 7.589519 9.682828 3.511437 6.933403 30 C 5.073957 8.604871 10.590820 2.591975 7.984598 31 C 6.468516 9.740820 11.732083 1.163403 9.303499 32 H 3.329300 4.966680 6.102423 10.940451 2.143384 33 H 2.968748 2.734494 4.159891 9.481150 2.160951 34 H 4.073047 3.303544 3.919835 11.137688 2.194402 35 H 2.799422 5.293306 7.178512 9.319605 2.833969 36 H 4.064468 5.510484 6.986904 11.066649 2.768336 37 H 3.257077 6.387256 7.988584 10.134637 3.502392 38 H 3.793044 1.917695 4.052203 9.744846 1.934180 39 H 5.279634 3.545860 4.959915 11.538308 2.710563 40 H 7.586502 6.078248 5.814400 15.074210 4.730544 41 H 7.581765 5.306429 5.862084 14.000437 4.714285 42 H 6.411715 3.228129 2.153186 12.902587 4.016868 43 H 3.359291 7.332816 8.684255 7.746476 5.836371 44 H 7.099481 2.103222 2.150451 11.912671 4.961054 45 H 4.111195 8.214976 9.827261 5.633538 7.107924 46 H 2.449448 5.890318 8.050114 5.652385 4.881780 47 H 5.847228 9.636960 11.397959 3.494361 8.904538 48 H 4.844671 7.767362 9.924321 3.495017 7.272361 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815226 4.491028 17 C 3.574691 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457019 5.914970 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834903 5.829558 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909980 2.534010 3.634312 6.129022 5.439162 22 C 3.914231 4.585994 6.197331 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942847 5.583417 7.054605 5.333730 3.585148 25 C 5.644442 3.478974 4.239382 6.575096 6.147343 26 C 6.174339 6.689007 8.337947 6.626002 4.732208 27 C 5.223898 5.877205 7.086945 5.359087 4.123814 28 C 7.366372 7.826540 9.445906 7.698085 5.979929 29 C 6.586787 7.142429 8.357149 6.633817 5.509512 30 C 7.548997 8.030367 9.460036 7.706636 6.310261 31 C 8.923410 9.354781 10.760565 9.011833 7.720641 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133589 35 H 2.167495 4.190906 3.542922 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222932 2.410460 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147910 5.092851 3.427756 5.608217 6.468626 41 H 5.633717 5.711318 3.427793 5.397118 7.034027 42 H 5.103220 2.873557 3.943593 6.408213 5.626194 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289510 6.982586 45 H 6.362580 6.835322 8.594926 6.947805 4.863973 46 H 4.570996 5.313912 6.256710 4.578273 3.716737 47 H 8.305868 8.711000 10.422560 8.681284 6.876334 48 H 7.049163 7.596759 8.616389 6.950433 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782006 4.309079 6.827807 4.543883 4.997718 22 C 6.662685 7.301186 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809832 1.470284 9.276093 9.178012 25 C 4.912315 4.342183 7.250780 5.585274 5.076635 26 C 9.127112 9.158259 2.511239 10.494068 10.524943 27 C 8.141658 7.607451 2.482774 9.440377 8.975645 28 C 10.326693 10.156569 3.780616 11.685565 11.535629 29 C 9.463137 8.776824 3.762801 10.745057 10.134841 30 C 10.483385 9.991464 4.273868 11.805616 11.364483 31 C 11.830080 11.210603 5.702420 13.137784 12.573775 32 H 2.737821 3.858826 4.307628 3.969753 4.826329 33 H 4.140020 4.492552 3.632072 5.471892 5.749143 34 H 2.893271 4.122076 4.798589 4.169404 5.116594 35 H 4.550979 3.846254 4.098334 5.569154 4.994352 36 H 3.348032 3.009738 5.347770 4.130030 3.849010 37 H 4.528143 4.636828 4.296959 5.490137 5.579955 38 H 4.022975 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715218 4.803164 7.102710 4.405628 5.371476 43 H 7.581472 8.341006 2.220580 8.923396 9.593665 44 H 5.798615 4.892379 7.953326 6.368243 5.533440 45 H 9.240205 9.540833 2.745885 10.611503 10.883338 46 H 7.392140 6.661569 2.670899 8.643588 8.015165 47 H 11.250891 11.180220 4.655769 12.619488 12.558922 48 H 9.811392 8.868666 4.630109 11.037424 10.191863 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078039 8.854814 0.000000 24 C 7.823644 2.538609 9.812088 0.000000 25 C 2.091004 7.662910 5.632883 7.947052 0.000000 26 C 8.830102 3.025596 11.106154 1.403782 9.024619 27 C 8.033591 3.778126 9.784113 1.403217 7.808608 28 C 9.876303 4.409581 12.213756 2.425957 9.857710 29 C 9.168208 4.960033 11.019561 2.426841 8.752824 30 C 10.034882 5.219181 12.180252 2.803777 9.738300 31 C 11.263803 6.624105 13.452010 4.232348 10.818189 32 H 4.950262 4.211276 4.844384 5.688426 6.038170 33 H 3.198202 3.824869 6.132031 4.664029 3.871289 34 H 2.646797 4.614962 5.108078 6.065522 4.137735 35 H 6.410639 4.871331 5.727618 4.901473 6.527762 36 H 6.153621 5.781524 4.316180 6.398546 6.582318 37 H 7.009712 4.634092 5.932928 5.355591 7.593208 38 H 3.677138 5.671142 5.124485 5.635221 3.138936 39 H 4.687762 7.285966 3.372922 7.434889 4.276759 40 H 5.058221 8.515231 2.162735 9.990029 6.336397 41 H 5.779343 9.439991 2.145526 9.850675 5.539497 42 H 1.081145 6.945174 5.175799 8.213280 3.150622 43 H 7.614986 1.080595 9.826209 2.948837 8.471450 44 H 3.136752 8.480557 6.223362 8.508602 1.081491 45 H 8.948304 2.727845 11.342775 2.165836 9.368856 46 H 7.467822 4.044524 8.888551 2.147345 7.142438 47 H 10.706155 5.068220 13.198768 3.408811 10.746335 48 H 9.523168 5.902198 11.179711 3.409988 8.888050 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078496 7.520845 8.394518 33 H 5.708914 5.020618 6.821964 6.255269 7.063195 34 H 7.066288 6.558293 8.293738 7.864145 8.652217 35 H 6.255146 4.669621 7.192828 5.859453 7.028244 36 H 7.706669 6.350813 8.763919 7.593285 8.719437 37 H 6.541368 5.516110 7.632983 6.770982 7.737929 38 H 6.935038 5.329313 7.797765 6.404629 7.571093 39 H 8.812801 7.054088 9.703374 8.131130 9.404823 40 H 11.149476 10.262007 12.389707 11.594132 12.599195 41 H 11.223876 9.516796 12.161592 10.598429 11.881926 42 H 9.152464 8.580888 10.278453 9.771212 10.565888 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583591 8.222399 10.304565 9.046147 10.061709 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383000 3.251865 0.000000 34 H 10.015411 2.606350 1.778875 0.000000 35 H 8.269183 3.059450 4.266360 4.749417 0.000000 36 H 9.998145 2.496823 4.716716 4.527011 1.776029 37 H 9.045553 2.473856 4.854833 4.877627 1.774130 38 H 8.740989 4.034335 2.601022 3.460932 3.492715 39 H 10.555320 4.319348 4.530198 4.581150 3.546231 40 H 13.958045 4.494156 6.149628 4.650795 6.438169 41 H 13.028371 5.806308 6.602088 6.116052 5.556427 42 H 11.840628 4.914935 3.580308 2.546705 6.846369 43 H 6.634977 5.143113 4.667215 5.397809 5.926900 44 H 11.045054 6.969109 4.766342 5.189957 7.122297 45 H 4.580832 6.844876 5.867849 7.052028 6.736319 46 H 4.596554 5.573831 4.583461 6.086225 3.783257 47 H 2.676188 8.956406 7.685656 9.113525 8.221649 48 H 2.676179 8.048934 6.776302 8.410589 6.060062 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171467 4.712195 2.412100 0.000000 40 H 4.931209 6.132748 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420171 7.187035 4.508444 5.357770 4.701712 43 H 6.815416 5.592398 6.667598 8.347270 9.354878 44 H 7.266357 8.338940 3.662966 4.661073 7.154619 45 H 8.031785 6.782177 7.433332 9.307396 11.178188 46 H 5.501016 4.869549 4.466250 6.052947 9.516964 47 H 9.758059 8.562466 8.810653 10.753759 13.285692 48 H 7.826457 7.161947 6.521072 8.117813 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485517 7.610398 0.000000 44 H 5.807099 4.167826 9.291366 0.000000 45 H 11.654810 9.148512 2.249662 10.009559 0.000000 46 H 8.508382 8.075620 4.798840 7.533022 4.298456 47 H 13.207273 11.061247 4.700575 11.198730 2.451503 48 H 10.550654 10.212798 6.348172 9.066605 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008301380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3237 2895. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000453 -0.000003152 -0.000002156 2 9 0.000000308 -0.000002311 -0.000000769 3 9 -0.000000199 0.000001412 -0.000000219 4 8 -0.000000218 0.000001488 0.000000608 5 7 0.000000008 -0.000000976 0.000002924 6 7 0.000000052 -0.000000267 -0.000001358 7 7 -0.000000198 0.000000317 0.000003809 8 7 -0.000000111 -0.000001040 0.000005294 9 7 -0.000000330 0.000002420 -0.000000001 10 6 -0.000000038 0.000000046 0.000000132 11 6 0.000000082 -0.000000342 -0.000001678 12 6 0.000000105 -0.000001322 0.000001318 13 6 -0.000000099 0.000000413 -0.000000059 14 6 -0.000000020 0.000001082 -0.000002863 15 6 0.000000189 -0.000001058 -0.000001639 16 6 0.000000156 -0.000000764 -0.000000459 17 6 -0.000000190 0.000001978 0.000000433 18 6 0.000000172 -0.000001186 -0.000001467 19 6 0.000000099 -0.000000483 -0.000000463 20 6 -0.000000291 0.000002350 0.000000257 21 6 0.000000147 -0.000001960 0.000003829 22 6 0.000000429 -0.000002824 -0.000001826 23 6 -0.000000123 0.000001105 -0.000000156 24 6 0.000000109 -0.000000448 -0.000001146 25 6 -0.000000185 0.000000185 0.000005105 26 6 0.000000229 -0.000001346 -0.000001276 27 6 -0.000000128 0.000001226 -0.000000789 28 6 0.000000092 -0.000000618 -0.000000963 29 6 -0.000000234 0.000001955 -0.000000448 30 6 -0.000000126 0.000001048 -0.000000558 31 6 -0.000000110 0.000001845 -0.000000313 32 1 0.000000260 -0.000001355 -0.000002136 33 1 0.000000097 -0.000001495 0.000001433 34 1 0.000000278 -0.000002492 0.000000866 35 1 -0.000000160 0.000002069 -0.000002440 36 1 -0.000000067 0.000001577 -0.000002909 37 1 0.000000069 0.000000721 -0.000004109 38 1 -0.000000236 0.000001553 0.000001777 39 1 -0.000000388 0.000002937 0.000000654 40 1 0.000000197 -0.000001456 -0.000000821 41 1 -0.000000458 0.000003573 0.000000522 42 1 0.000000223 -0.000003029 0.000003460 43 1 0.000000548 -0.000003811 -0.000002004 44 1 -0.000000380 0.000001214 0.000006061 45 1 0.000000376 -0.000002637 -0.000001594 46 1 -0.000000204 0.000001919 -0.000000644 47 1 0.000000201 -0.000001322 -0.000001080 48 1 -0.000000386 0.000003261 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 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= 9.55D-12 DEPred=-1.53D-11 R=-6.25D-01 Trust test=-6.25D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.33060812D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59301 0.40699 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 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 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-3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.938895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714509 2.562695 2 9 0 -3.569187 -1.142770 1.731904 3 9 0 -7.010343 -1.112178 -1.438206 4 8 0 -0.873560 0.290278 -1.258479 5 7 0 -2.130718 2.040708 0.730757 6 7 0 1.550277 -1.017722 0.229856 7 7 0 -1.823381 2.743143 -0.382133 8 7 0 -3.484790 3.761552 0.751168 9 7 0 8.660967 0.929656 -1.670679 10 6 0 -1.561303 -0.209812 -0.138801 11 6 0 -0.886713 -1.562263 0.256169 12 6 0 -1.438147 0.801590 1.025634 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513691 -0.940744 15 6 0 0.478424 -1.383334 0.866203 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519363 -0.242475 -1.770090 18 6 0 2.652169 -0.968556 1.055224 19 6 0 -5.304170 -1.134885 0.170771 20 6 0 -4.851002 -0.456600 -2.113593 21 6 0 -3.122151 2.659639 1.390314 22 6 0 2.404217 -1.316036 2.361010 23 6 0 -5.722417 -0.899781 -1.130731 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665706 3.762725 -0.326415 26 6 0 5.113804 -0.522450 1.273541 27 6 0 4.033873 -0.212337 -0.863941 28 6 0 6.325759 -0.139188 0.723653 29 6 0 5.240881 0.172554 -1.425726 30 6 0 6.396822 0.211569 -0.633214 31 6 0 7.644696 0.607331 -1.205052 32 1 0 -1.527029 -2.012007 1.020947 33 1 0 -0.380156 1.026614 1.182505 34 1 0 -1.859326 0.401274 1.947621 35 1 0 -0.152184 -2.100505 -1.710757 36 1 0 -1.796839 -2.677955 -1.370254 37 1 0 -0.403917 -3.479706 -0.623572 38 1 0 -1.072264 1.245540 -1.315170 39 1 0 -2.815624 0.095731 -2.522175 40 1 0 -5.989074 -1.482693 0.934827 41 1 0 -5.210877 -0.286106 -3.121966 42 1 0 -3.535542 2.282930 2.315556 43 1 0 3.087328 -1.361048 3.197083 44 1 0 -2.680013 4.529058 -1.089405 45 1 0 5.080887 -0.791439 2.324019 46 1 0 3.135438 -0.244053 -1.469702 47 1 0 7.219368 -0.110076 1.337860 48 1 0 5.294597 0.443738 -2.474778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075910 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130653 4.811925 7 N 5.930659 4.755766 6.548539 2.772488 1.351442 8 N 7.156470 5.002134 6.401261 4.786121 2.189802 9 N 9.352683 12.862706 15.805477 9.564827 11.111336 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822739 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660119 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843805 6.111069 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872912 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641549 11.141223 5.201012 6.619011 25 C 7.072792 5.396002 6.623944 4.017266 2.090255 26 C 4.702402 8.717181 12.437697 6.551350 7.703733 27 C 4.977178 8.087685 11.095684 4.948856 6.754365 28 C 6.077503 9.996685 13.545183 7.479537 8.732926 29 C 6.294682 9.450821 12.318408 6.117860 7.904485 30 C 6.767070 10.331958 13.496385 7.297644 8.827520 31 C 8.191640 11.723470 14.757414 8.524322 10.067803 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270984 3.895894 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944197 6.934365 2.537870 5.198580 36 H 4.784388 3.888625 5.443979 3.110522 5.176051 37 H 3.821415 4.585681 7.064961 3.851811 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866802 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186077 6.699457 44 H 8.005952 6.396878 7.120180 4.610761 3.131548 45 H 4.433123 8.677432 12.667086 7.032769 7.909917 46 H 4.909747 7.483981 10.182903 4.049961 6.147727 47 H 6.775521 10.845029 14.532564 8.508627 9.613457 48 H 7.118558 9.938805 12.446160 6.288806 8.243850 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613555 10.717773 12.704503 0.000000 10 C 3.235824 2.974532 4.501509 10.399031 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453641 1.547259 13 C 4.676165 3.424826 4.416697 11.841534 1.535095 14 C 3.026055 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317760 4.702991 12.939798 2.577683 17 C 5.504729 3.703606 4.731826 12.237002 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444629 19 C 6.855703 5.240296 5.255674 14.236513 3.867899 20 C 6.839809 4.733160 5.278845 13.590114 3.844845 21 C 6.058154 2.198942 1.324473 12.296519 3.606686 22 C 2.315172 6.471040 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502413 14.509311 4.332995 24 C 2.454827 6.710402 8.605267 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752738 4.127464 26 C 3.746105 7.844100 9.620882 4.833157 6.830045 27 C 2.830775 6.578330 8.656250 4.833733 5.641970 28 C 4.880665 8.714303 10.557623 3.511189 7.934392 29 C 4.216428 7.589520 9.682825 3.511437 6.933404 30 C 5.073957 8.604862 10.590805 2.591975 7.984596 31 C 6.468517 9.740810 11.732066 1.163403 9.303497 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481138 2.160950 34 H 4.073041 3.303544 3.919835 11.137677 2.194402 35 H 2.799423 5.293304 7.178513 9.319609 2.833969 36 H 4.064469 5.510480 6.986907 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134645 3.502392 38 H 3.793044 1.917694 4.052204 9.744842 1.934180 39 H 5.279635 3.545859 4.959919 11.538311 2.710562 40 H 7.586501 6.078245 5.814402 15.074209 4.730544 41 H 7.581766 5.306427 5.862089 14.000442 4.714285 42 H 6.411708 3.228129 2.153186 12.902567 4.016871 43 H 3.359291 7.332820 8.684254 7.746475 5.836372 44 H 7.099477 2.103222 2.150451 11.912657 4.961053 45 H 4.111196 8.214953 9.827228 5.633538 7.107916 46 H 2.449448 5.890334 8.050128 5.652385 4.881788 47 H 5.847229 9.636937 11.397925 3.494361 8.904530 48 H 4.844671 7.767370 9.924326 3.495017 7.272365 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583409 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688992 8.337942 6.626009 4.732209 27 C 5.223898 5.877205 7.086948 5.359086 4.123815 28 C 7.366373 7.826525 9.445901 7.698091 5.979929 29 C 6.586788 7.142427 8.357152 6.633817 5.509512 30 C 7.548998 8.030358 9.460035 7.706640 6.310262 31 C 8.923411 9.354771 10.760565 9.011838 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131098 3.653953 4.951715 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362580 6.835302 8.594919 6.947815 4.863973 46 H 4.570997 5.313920 6.256717 4.578268 3.716737 47 H 8.305869 8.710981 10.422554 8.681292 6.876334 48 H 7.049164 7.596761 8.616394 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543887 4.997723 22 C 6.662683 7.301186 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809833 1.470284 9.276091 9.178013 25 C 4.912314 4.342184 7.250775 5.585273 5.076636 26 C 9.127106 9.158256 2.511239 10.494063 10.524941 27 C 8.141660 7.607456 2.482774 9.440379 8.975651 28 C 10.326688 10.156567 3.780616 11.685561 11.535628 29 C 9.463139 8.776829 3.762802 10.745059 10.134846 30 C 10.483383 9.991465 4.273868 11.805615 11.364485 31 C 11.830078 11.210605 5.702421 13.137783 12.573778 32 H 2.737821 3.858824 4.307628 3.969753 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169404 5.116594 35 H 4.550983 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803170 7.102701 4.405634 5.371483 43 H 7.581470 8.341006 2.220580 8.923393 9.593665 44 H 5.798614 4.892379 7.953323 6.368241 5.533439 45 H 9.240196 9.540828 2.745885 10.611495 10.883334 46 H 7.392145 6.661578 2.670899 8.643594 8.015173 47 H 11.250884 11.180216 4.655768 12.619482 12.558919 48 H 9.811395 8.868673 4.630109 11.037429 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823633 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632883 7.947043 0.000000 26 C 8.830078 3.025596 11.106151 1.403782 9.024598 27 C 8.033591 3.778126 9.784117 1.403217 7.808611 28 C 9.876278 4.409581 12.213754 2.425957 9.857688 29 C 9.168204 4.960033 11.019566 2.426841 8.752824 30 C 10.034867 5.219181 12.180253 2.803777 9.738288 31 C 11.263787 6.624105 13.452012 4.232348 10.818175 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664020 3.871289 34 H 2.646796 4.614959 5.108078 6.065513 4.137734 35 H 6.410641 4.871331 5.727623 4.901475 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009714 4.634093 5.932930 5.355596 7.593208 38 H 3.677139 5.671145 5.124484 5.635219 3.138936 39 H 4.687766 7.285967 3.372922 7.434891 4.276761 40 H 5.058224 8.515228 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945168 5.175806 8.213267 3.150622 43 H 7.614983 1.080595 9.826207 2.948837 8.471452 44 H 3.136752 8.480559 6.223361 8.508595 1.081491 45 H 8.948272 2.727844 11.342769 2.165836 9.368827 46 H 7.467833 4.044525 8.888558 2.147345 7.142454 47 H 10.706123 5.068220 13.198764 3.408811 10.746306 48 H 9.523172 5.902198 11.179718 3.409988 8.888058 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708896 5.020617 6.821946 6.255265 7.063184 34 H 7.066272 6.558292 8.293722 7.864142 8.652207 35 H 6.255152 4.669620 7.192834 5.859453 7.028248 36 H 7.706675 6.350813 8.763925 7.593285 8.719441 37 H 6.541380 5.516109 7.632996 6.770983 7.737936 38 H 6.935031 5.329319 7.797757 6.404633 7.571090 39 H 8.812800 7.054094 9.703374 8.131136 9.404826 40 H 11.149471 10.262009 12.389702 11.594134 12.599194 41 H 11.223876 9.516802 12.161593 10.598436 11.881929 42 H 9.152439 8.580885 10.278427 9.771206 10.565871 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583571 8.222403 10.304544 9.046148 10.061697 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382988 3.251867 0.000000 34 H 10.015401 2.606352 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473855 4.854832 4.877627 1.774130 38 H 8.740986 4.034335 2.601022 3.460933 3.492714 39 H 10.555323 4.319346 4.530198 4.581150 3.546232 40 H 13.958043 4.494156 6.149628 4.650795 6.438174 41 H 13.028375 5.806306 6.602088 6.116052 5.556431 42 H 11.840610 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397807 5.926899 44 H 11.045041 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867825 7.052007 6.736327 46 H 4.596554 5.573831 4.583470 6.086231 3.783250 47 H 2.676188 8.956407 7.685634 9.113505 8.221658 48 H 2.676179 8.048935 6.776303 8.410590 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931215 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701718 43 H 6.815416 5.592397 6.667603 8.347272 9.354874 44 H 7.266355 8.338939 3.662966 4.661073 7.154617 45 H 8.031793 6.782193 7.433320 9.307392 11.178180 46 H 5.501011 4.869540 4.466265 6.052957 9.516969 47 H 9.758067 8.562482 8.810642 10.753757 13.285686 48 H 7.826455 7.161944 6.521081 8.117822 11.943942 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807098 4.167826 9.291370 0.000000 45 H 11.654807 9.148479 2.249660 10.009531 0.000000 46 H 8.508391 8.075629 4.798841 7.533039 4.298456 47 H 13.207272 11.061213 4.700574 11.198701 2.451503 48 H 10.550664 10.212800 6.348173 9.066615 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009394164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000450 -0.000003153 -0.000002050 2 9 0.000000310 -0.000002331 -0.000000749 3 9 -0.000000166 0.000001416 -0.000000222 4 8 -0.000000197 0.000001480 0.000000610 5 7 0.000000024 -0.000000974 0.000002843 6 7 0.000000090 -0.000000216 -0.000001347 7 7 -0.000000221 0.000000365 0.000003834 8 7 -0.000000099 -0.000001090 0.000005252 9 7 -0.000000330 0.000002420 -0.000000002 10 6 -0.000000017 0.000000106 0.000000060 11 6 0.000000124 -0.000000401 -0.000001679 12 6 0.000000104 -0.000001341 0.000001312 13 6 -0.000000050 0.000000410 0.000000035 14 6 -0.000000031 0.000001101 -0.000002849 15 6 0.000000219 -0.000001051 -0.000001690 16 6 0.000000138 -0.000000754 -0.000000449 17 6 -0.000000259 0.000001987 0.000000329 18 6 0.000000224 -0.000001218 -0.000001490 19 6 0.000000048 -0.000000489 -0.000000502 20 6 -0.000000270 0.000002355 0.000000258 21 6 0.000000090 -0.000001937 0.000003896 22 6 0.000000395 -0.000002796 -0.000001871 23 6 -0.000000125 0.000001089 -0.000000119 24 6 0.000000089 -0.000000447 -0.000001165 25 6 -0.000000170 0.000000235 0.000005086 26 6 0.000000186 -0.000001355 -0.000001284 27 6 -0.000000145 0.000001208 -0.000000686 28 6 0.000000101 -0.000000655 -0.000000900 29 6 -0.000000311 0.000001980 -0.000000506 30 6 -0.000000183 0.000001021 -0.000000517 31 6 0.000000000 0.000001880 -0.000000366 32 1 0.000000234 -0.000001351 -0.000002130 33 1 0.000000133 -0.000001508 0.000001437 34 1 0.000000270 -0.000002513 0.000000883 35 1 -0.000000157 0.000002069 -0.000002442 36 1 -0.000000080 0.000001573 -0.000002911 37 1 0.000000071 0.000000721 -0.000004100 38 1 -0.000000266 0.000001517 0.000001834 39 1 -0.000000387 0.000002946 0.000000645 40 1 0.000000211 -0.000001452 -0.000000820 41 1 -0.000000449 0.000003568 0.000000536 42 1 0.000000232 -0.000003031 0.000003439 43 1 0.000000524 -0.000003807 -0.000002025 44 1 -0.000000379 0.000001198 0.000006081 45 1 0.000000378 -0.000002655 -0.000001629 46 1 -0.000000202 0.000001940 -0.000000651 47 1 0.000000225 -0.000001341 -0.000001089 48 1 -0.000000376 0.000003277 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000022 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.27D-11 DEPred=-3.94D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.09514447D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51104 0.48896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 -0.00000 0.00000 2.06647 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 -0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 -0.00000 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2.11088 A73 2.07394 0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 -0.00000 -0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 -0.00000 -0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09627 0.00000 -0.00000 0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D1 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D2 3.12091 -0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14025 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D5 -2.80458 -0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 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0.00000 0.00000 -0.00000 0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D89 -3.11819 0.00000 0.00001 -0.00000 0.00001 -3.11818 D90 0.02375 0.00000 0.00001 -0.00000 0.00001 0.02376 D91 0.02249 0.00000 0.00001 -0.00000 0.00001 0.02249 D92 -3.11876 0.00000 0.00001 0.00000 0.00001 -3.11875 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 0.00000 -0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-2.077112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714504 2.562698 2 9 0 -3.569188 -1.142770 1.731904 3 9 0 -7.010341 -1.112182 -1.438209 4 8 0 -0.873559 0.290280 -1.258478 5 7 0 -2.130720 2.040709 0.730756 6 7 0 1.550278 -1.017721 0.229857 7 7 0 -1.823382 2.743145 -0.382133 8 7 0 -3.484795 3.761551 0.751165 9 7 0 8.660968 0.929650 -1.670682 10 6 0 -1.561303 -0.209811 -0.138800 11 6 0 -0.886713 -1.562261 0.256171 12 6 0 -1.438149 0.801592 1.025634 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805307 -2.513690 -0.940742 15 6 0 0.478424 -1.383332 0.866204 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519362 -0.242476 -1.770090 18 6 0 2.652169 -0.968554 1.055225 19 6 0 -5.304169 -1.134888 0.170769 20 6 0 -4.851001 -0.456602 -2.113594 21 6 0 -3.122156 2.659638 1.390312 22 6 0 2.404218 -1.316031 2.361012 23 6 0 -5.722416 -0.899783 -1.130733 24 6 0 3.948879 -0.565542 0.491434 25 6 0 -2.665709 3.762726 -0.326416 26 6 0 5.113807 -0.522460 1.273538 27 6 0 4.033871 -0.212329 -0.863939 28 6 0 6.325762 -0.139198 0.723649 29 6 0 5.240880 0.172561 -1.425725 30 6 0 6.396823 0.211566 -0.633215 31 6 0 7.644698 0.607327 -1.205055 32 1 0 -1.527028 -2.012005 1.020949 33 1 0 -0.380158 1.026617 1.182506 34 1 0 -1.859328 0.401275 1.947621 35 1 0 -0.152183 -2.100504 -1.710755 36 1 0 -1.796837 -2.677955 -1.370251 37 1 0 -0.403915 -3.479704 -0.623569 38 1 0 -1.072264 1.245541 -1.315168 39 1 0 -2.815622 0.095731 -2.522175 40 1 0 -5.989073 -1.482695 0.934825 41 1 0 -5.210875 -0.286109 -3.121967 42 1 0 -3.535548 2.282929 2.315553 43 1 0 3.087328 -1.361041 3.197085 44 1 0 -2.680015 4.529058 -1.089405 45 1 0 5.080892 -0.791456 2.324015 46 1 0 3.135435 -0.244038 -1.469698 47 1 0 7.219373 -0.110094 1.337855 48 1 0 5.294594 0.443750 -2.474776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611005 4.273456 6.297563 0.000000 5 N 5.075909 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130654 4.811927 7 N 5.930657 4.755767 6.548541 2.772489 1.351442 8 N 7.156469 5.002133 6.401259 4.786120 2.189802 9 N 9.352683 12.862707 15.805476 9.564827 11.111341 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672585 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916178 4.081849 6.380764 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023757 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400982 5.660122 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843805 6.111068 4.205488 1.342025 22 C 1.711993 6.008941 10.154287 5.140502 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641550 11.141223 5.201012 6.619014 25 C 7.072790 5.396003 6.623945 4.017266 2.090255 26 C 4.702403 8.717184 12.437698 6.551352 7.703741 27 C 4.977178 8.087684 11.095682 4.948853 6.754364 28 C 6.077503 9.996688 13.545183 7.479539 8.732935 29 C 6.294682 9.450820 12.318407 6.117858 7.904485 30 C 6.767070 10.331960 13.496384 7.297644 8.827524 31 C 8.191640 11.723472 14.757413 8.524322 10.067807 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270983 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313921 6.347231 3.356059 2.059650 35 H 4.384980 4.944196 6.934363 2.537870 5.198580 36 H 4.784388 3.888623 5.443977 3.110523 5.176051 37 H 3.821416 4.585680 7.064961 3.851812 5.940625 38 H 5.208247 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866802 3.475225 6.139357 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186076 6.699457 44 H 8.005951 6.396879 7.120182 4.610761 3.131548 45 H 4.433124 8.677436 12.667088 7.032773 7.909929 46 H 4.909746 7.483979 10.182899 4.049956 6.147720 47 H 6.775522 10.845033 14.532566 8.508630 9.613468 48 H 7.118558 9.938804 12.446157 6.288803 8.243846 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613555 10.717776 12.704510 0.000000 10 C 3.235825 2.974533 4.501508 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588015 2.428959 3.609080 10.453645 1.547259 13 C 4.676166 3.424827 4.416696 11.841535 1.535095 14 C 3.026055 5.383571 7.029997 10.099494 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702990 12.939799 2.577683 17 C 5.504729 3.703607 4.731824 12.237002 2.548759 18 C 1.377612 5.989430 7.754268 6.865815 4.444630 19 C 6.855703 5.240297 5.255673 14.236514 3.867899 20 C 6.839809 4.733161 5.278843 13.590113 3.844845 21 C 6.058157 2.198942 1.324472 12.296526 3.606686 22 C 2.315172 6.471039 7.940650 7.774611 4.816444 23 C 7.399810 5.388301 5.502411 14.509311 4.332995 24 C 2.454827 6.710404 8.605272 5.395751 5.557504 25 C 6.398176 1.323693 1.353545 11.752744 4.127464 26 C 3.746104 7.844107 9.620893 4.833157 6.830048 27 C 2.830774 6.578327 8.656248 4.833733 5.641969 28 C 4.880665 8.714311 10.557634 3.511189 7.934394 29 C 4.216428 7.589518 9.682825 3.511438 6.933403 30 C 5.073957 8.604865 10.590811 2.591975 7.984596 31 C 6.468516 9.740814 11.732073 1.163403 9.303498 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968744 2.734494 4.159891 9.481142 2.160950 34 H 4.073043 3.303544 3.919835 11.137681 2.194402 35 H 2.799423 5.293305 7.178513 9.319608 2.833969 36 H 4.064469 5.510482 6.986906 11.066652 2.768336 37 H 3.257080 6.387255 7.988585 10.134642 3.502392 38 H 3.793044 1.917695 4.052203 9.744844 1.934180 39 H 5.279635 3.545859 4.959918 11.538310 2.710563 40 H 7.586501 6.078247 5.814401 15.074210 4.730544 41 H 7.581766 5.306428 5.862087 14.000441 4.714285 42 H 6.411711 3.228129 2.153186 12.902575 4.016869 43 H 3.359291 7.332818 8.684255 7.746476 5.836372 44 H 7.099478 2.103222 2.150451 11.912662 4.961054 45 H 4.111195 8.214964 9.827244 5.633539 7.107920 46 H 2.449448 5.890325 8.050119 5.652385 4.881784 47 H 5.847229 9.636947 11.397941 3.494361 8.904534 48 H 4.844671 7.767365 9.924322 3.495017 7.272362 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157751 3.105467 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749089 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583412 7.054605 5.333731 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688998 8.337944 6.626006 4.732208 27 C 5.223898 5.877204 7.086946 5.359087 4.123815 28 C 7.366372 7.826532 9.445903 7.698088 5.979929 29 C 6.586788 7.142427 8.357150 6.633817 5.509512 30 C 7.548998 8.030361 9.460036 7.706638 6.310262 31 C 8.923410 9.354775 10.760565 9.011836 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626193 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835312 8.594922 6.947810 4.863973 46 H 4.570996 5.313915 6.256714 4.578271 3.716737 47 H 8.305869 8.710989 10.422557 8.681288 6.876334 48 H 7.049163 7.596759 8.616392 6.950432 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782007 4.309081 6.827803 4.543885 4.997721 22 C 6.662684 7.301186 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809833 1.470284 9.276092 9.178013 25 C 4.912314 4.342184 7.250777 5.585274 5.076636 26 C 9.127108 9.158258 2.511239 10.494065 10.524942 27 C 8.141658 7.607454 2.482774 9.440378 8.975648 28 C 10.326690 10.156569 3.780616 11.685563 11.535629 29 C 9.463138 8.776827 3.762801 10.745058 10.134844 30 C 10.483384 9.991465 4.273868 11.805615 11.364485 31 C 11.830079 11.210605 5.702421 13.137783 12.573777 32 H 2.737821 3.858825 4.307628 3.969752 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122076 4.798585 4.169404 5.116594 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009738 5.347770 4.130034 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715221 4.803167 7.102704 4.405631 5.371479 43 H 7.581470 8.341006 2.220580 8.923394 9.593665 44 H 5.798615 4.892379 7.953324 6.368242 5.533439 45 H 9.240200 9.540831 2.745885 10.611499 10.883336 46 H 7.392142 6.661574 2.670899 8.643591 8.015170 47 H 11.250887 11.180218 4.655769 12.619485 12.558921 48 H 9.811393 8.868670 4.630109 11.037426 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823637 2.538609 9.812088 0.000000 25 C 2.091004 7.662910 5.632883 7.947047 0.000000 26 C 8.830089 3.025596 11.106153 1.403782 9.024608 27 C 8.033590 3.778126 9.784115 1.403217 7.808608 28 C 9.876289 4.409581 12.213755 2.425957 9.857698 29 C 9.168204 4.960033 11.019564 2.426841 8.752823 30 C 10.034873 5.219181 12.180253 2.803777 9.738293 31 C 11.263793 6.624105 13.452012 4.232348 10.818180 32 H 4.950264 4.211275 4.844383 5.688426 6.038170 33 H 3.198201 3.824869 6.132031 4.664023 3.871289 34 H 2.646796 4.614960 5.108078 6.065516 4.137734 35 H 6.410640 4.871331 5.727621 4.901475 6.527761 36 H 6.153623 5.781524 4.316182 6.398548 6.582317 37 H 7.009713 4.634092 5.932930 5.355594 7.593208 38 H 3.677139 5.671144 5.124485 5.635220 3.138936 39 H 4.687764 7.285967 3.372922 7.434890 4.276760 40 H 5.058222 8.515228 2.162735 9.990028 6.336397 41 H 5.779345 9.439991 2.145526 9.850677 5.539498 42 H 1.081145 6.945170 5.175803 8.213272 3.150622 43 H 7.614984 1.080595 9.826208 2.948837 8.471451 44 H 3.136753 8.480558 6.223362 8.508598 1.081491 45 H 8.948287 2.727844 11.342772 2.165836 9.368841 46 H 7.467826 4.044525 8.888555 2.147345 7.142445 47 H 10.706137 5.068220 13.198766 3.408811 10.746319 48 H 9.523168 5.902198 11.179715 3.409988 8.888052 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394519 33 H 5.708904 5.020616 6.821953 6.255266 7.063188 34 H 7.066279 6.558291 8.293728 7.864142 8.652210 35 H 6.255149 4.669621 7.192832 5.859454 7.028246 36 H 7.706672 6.350813 8.763922 7.593285 8.719440 37 H 6.541374 5.516110 7.632990 6.770983 7.737933 38 H 6.935035 5.329316 7.797761 6.404630 7.571091 39 H 8.812801 7.054092 9.703375 8.131134 9.404825 40 H 11.149473 10.262008 12.389704 11.594133 12.599194 41 H 11.223876 9.516799 12.161593 10.598434 11.881928 42 H 9.152450 8.580885 10.278438 9.771207 10.565877 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583580 8.222400 10.304553 9.046146 10.061701 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382992 3.251866 0.000000 34 H 10.015405 2.606351 1.778875 0.000000 35 H 8.269186 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527013 1.776029 37 H 9.045558 2.473856 4.854833 4.877627 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492714 39 H 10.555322 4.319346 4.530198 4.581150 3.546232 40 H 13.958044 4.494155 6.149628 4.650795 6.438172 41 H 13.028374 5.806307 6.602088 6.116052 5.556430 42 H 11.840617 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667216 5.397808 5.926899 44 H 11.045046 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867836 7.052017 6.736323 46 H 4.596554 5.573831 4.583464 6.086227 3.783254 47 H 2.676188 8.956407 7.685644 9.113514 8.221654 48 H 2.676179 8.048934 6.776301 8.410589 6.060061 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357773 4.701715 43 H 6.815416 5.592397 6.667601 8.347272 9.354875 44 H 7.266356 8.338940 3.662966 4.661073 7.154618 45 H 8.031789 6.782185 7.433326 9.307395 11.178184 46 H 5.501014 4.869545 4.466257 6.052953 9.516966 47 H 9.758063 8.562475 8.810648 10.753758 13.285688 48 H 7.826456 7.161946 6.521076 8.117818 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610395 0.000000 44 H 5.807099 4.167826 9.291368 0.000000 45 H 11.654809 9.148494 2.249661 10.009545 0.000000 46 H 8.508387 8.075624 4.798841 7.533029 4.298456 47 H 13.207273 11.061228 4.700574 11.198715 2.451503 48 H 10.550660 10.212797 6.348173 9.066608 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008936543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3195 2882. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3485 3057. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000459 -0.000003138 -0.000002099 2 9 0.000000304 -0.000002323 -0.000000758 3 9 -0.000000172 0.000001417 -0.000000217 4 8 -0.000000205 0.000001490 0.000000599 5 7 0.000000070 -0.000001033 0.000002872 6 7 0.000000071 -0.000000221 -0.000001363 7 7 -0.000000238 0.000000336 0.000003809 8 7 -0.000000074 -0.000001054 0.000005215 9 7 -0.000000294 0.000002435 -0.000000018 10 6 -0.000000025 0.000000071 0.000000102 11 6 0.000000106 -0.000000376 -0.000001665 12 6 0.000000099 -0.000001336 0.000001319 13 6 -0.000000056 0.000000416 -0.000000013 14 6 -0.000000023 0.000001096 -0.000002855 15 6 0.000000199 -0.000001080 -0.000001668 16 6 0.000000122 -0.000000771 -0.000000427 17 6 -0.000000242 0.000001983 0.000000358 18 6 0.000000189 -0.000001201 -0.000001461 19 6 0.000000073 -0.000000484 -0.000000484 20 6 -0.000000286 0.000002350 0.000000265 21 6 0.000000100 -0.000001904 0.000003857 22 6 0.000000414 -0.000002820 -0.000001858 23 6 -0.000000121 0.000001101 -0.000000147 24 6 0.000000096 -0.000000448 -0.000001156 25 6 -0.000000214 0.000000246 0.000005142 26 6 0.000000232 -0.000001347 -0.000001287 27 6 -0.000000117 0.000001225 -0.000000745 28 6 0.000000118 -0.000000609 -0.000001017 29 6 -0.000000195 0.000001976 -0.000000443 30 6 -0.000000110 0.000001046 -0.000000546 31 6 -0.000000227 0.000001804 -0.000000261 32 1 0.000000247 -0.000001351 -0.000002135 33 1 0.000000124 -0.000001499 0.000001435 34 1 0.000000273 -0.000002507 0.000000881 35 1 -0.000000155 0.000002071 -0.000002446 36 1 -0.000000081 0.000001576 -0.000002912 37 1 0.000000069 0.000000722 -0.000004101 38 1 -0.000000249 0.000001536 0.000001805 39 1 -0.000000382 0.000002942 0.000000646 40 1 0.000000203 -0.000001452 -0.000000822 41 1 -0.000000451 0.000003569 0.000000533 42 1 0.000000225 -0.000003040 0.000003466 43 1 0.000000534 -0.000003813 -0.000002015 44 1 -0.000000377 0.000001187 0.000006083 45 1 0.000000372 -0.000002641 -0.000001605 46 1 -0.000000211 0.000001919 -0.000000652 47 1 0.000000192 -0.000001325 -0.000001090 48 1 -0.000000387 0.000003257 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000011 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -4.55D-12 DEPred=-2.08D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.24231922D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66433 0.33567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 -0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92647 0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.092266D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714509 2.562696 2 9 0 -3.569187 -1.142769 1.731905 3 9 0 -7.010343 -1.112179 -1.438206 4 8 0 -0.873559 0.290277 -1.258480 5 7 0 -2.130717 2.040709 0.730755 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823380 2.743143 -0.382135 8 7 0 -3.484789 3.761553 0.751165 9 7 0 8.660966 0.929658 -1.670679 10 6 0 -1.561303 -0.209813 -0.138801 11 6 0 -0.886714 -1.562263 0.256170 12 6 0 -1.438147 0.801590 1.025633 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805309 -2.513692 -0.940742 15 6 0 0.478424 -1.383334 0.866203 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519363 -0.242477 -1.770090 18 6 0 2.652169 -0.968556 1.055224 19 6 0 -5.304170 -1.134885 0.170771 20 6 0 -4.851002 -0.456601 -2.113593 21 6 0 -3.122150 2.659640 1.390311 22 6 0 2.404217 -1.316036 2.361010 23 6 0 -5.722417 -0.899781 -1.130731 24 6 0 3.948878 -0.565543 0.491434 25 6 0 -2.665705 3.762725 -0.326418 26 6 0 5.113806 -0.522457 1.273540 27 6 0 4.033871 -0.212330 -0.863939 28 6 0 6.325760 -0.139194 0.723651 29 6 0 5.240879 0.172562 -1.425724 30 6 0 6.396821 0.211570 -0.633214 31 6 0 7.644696 0.607333 -1.205052 32 1 0 -1.527029 -2.012007 1.020948 33 1 0 -0.380156 1.026614 1.182504 34 1 0 -1.859326 0.401275 1.947620 35 1 0 -0.152184 -2.100507 -1.710756 36 1 0 -1.796839 -2.677957 -1.370252 37 1 0 -0.403917 -3.479707 -0.623569 38 1 0 -1.072263 1.245538 -1.315170 39 1 0 -2.815624 0.095730 -2.522175 40 1 0 -5.989074 -1.482692 0.934828 41 1 0 -5.210877 -0.286108 -3.121966 42 1 0 -3.535541 2.282932 2.315554 43 1 0 3.087328 -1.361048 3.197084 44 1 0 -2.680011 4.529058 -1.089408 45 1 0 5.080890 -0.791452 2.324016 46 1 0 3.135435 -0.244042 -1.469698 47 1 0 7.219370 -0.110087 1.337857 48 1 0 5.294593 0.443751 -2.474775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075911 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811925 7 N 5.930660 4.755767 6.548540 2.772488 1.351442 8 N 7.156471 5.002134 6.401261 4.786121 2.189802 9 N 9.352683 12.862705 15.805476 9.564826 11.111334 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660120 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959267 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872912 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141223 5.201012 6.619010 25 C 7.072793 5.396003 6.623945 4.017266 2.090255 26 C 4.702403 8.717181 12.437697 6.551351 7.703736 27 C 4.977178 8.087683 11.095682 4.948853 6.754360 28 C 6.077503 9.996686 13.545183 7.479538 8.732928 29 C 6.294682 9.450819 12.318407 6.117858 7.904480 30 C 6.767070 10.331958 13.496384 7.297643 8.827518 31 C 8.191640 11.723470 14.757413 8.524321 10.067801 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270985 3.895893 7.443248 2.596929 2.072904 34 H 3.416328 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944197 6.934365 2.537870 5.198580 36 H 4.784388 3.888624 5.443979 3.110522 5.176052 37 H 3.821415 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186077 6.699457 44 H 8.005953 6.396878 7.120182 4.610761 3.131548 45 H 4.433124 8.677434 12.667087 7.032772 7.909924 46 H 4.909746 7.483978 10.182901 4.049956 6.147718 47 H 6.775522 10.845030 14.532565 8.508629 9.613461 48 H 7.118558 9.938803 12.446158 6.288802 8.243842 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613555 10.717770 12.704500 0.000000 10 C 3.235824 2.974533 4.501509 10.399030 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453640 1.547259 13 C 4.676165 3.424826 4.416698 11.841533 1.535095 14 C 3.026056 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317761 4.702992 12.939797 2.577683 17 C 5.504729 3.703607 4.731826 12.237001 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444629 19 C 6.855702 5.240296 5.255674 14.236513 3.867899 20 C 6.839809 4.733160 5.278845 13.590113 3.844845 21 C 6.058154 2.198942 1.324473 12.296517 3.606686 22 C 2.315172 6.471040 7.940649 7.774610 4.816445 23 C 7.399810 5.388300 5.502413 14.509311 4.332995 24 C 2.454827 6.710401 8.605267 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752735 4.127464 26 C 3.746104 7.844103 9.620886 4.833157 6.830046 27 C 2.830774 6.578324 8.656243 4.833733 5.641968 28 C 4.880665 8.714305 10.557626 3.511189 7.934392 29 C 4.216428 7.589514 9.682819 3.511438 6.933402 30 C 5.073957 8.604860 10.590803 2.591975 7.984595 31 C 6.468516 9.740808 11.732063 1.163403 9.303496 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481136 2.160950 34 H 4.073040 3.303544 3.919835 11.137676 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510481 6.986907 11.066654 2.768336 37 H 3.257082 6.387255 7.988586 10.134646 3.502392 38 H 3.793043 1.917694 4.052203 9.744841 1.934180 39 H 5.279635 3.545859 4.959920 11.538310 2.710563 40 H 7.586500 6.078246 5.814403 15.074208 4.730544 41 H 7.581766 5.306427 5.862089 14.000441 4.714285 42 H 6.411708 3.228129 2.153186 12.902565 4.016870 43 H 3.359291 7.332820 8.684255 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912653 4.961054 45 H 4.111196 8.214960 9.827236 5.633539 7.107918 46 H 2.449448 5.890324 8.050117 5.652385 4.881783 47 H 5.847229 9.636941 11.397931 3.494361 8.904532 48 H 4.844671 7.767361 9.924316 3.495017 7.272361 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583409 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688994 8.337943 6.626008 4.732209 27 C 5.223898 5.877201 7.086946 5.359088 4.123815 28 C 7.366373 7.826527 9.445902 7.698090 5.979929 29 C 6.586788 7.142423 8.357150 6.633819 5.509512 30 C 7.548998 8.030356 9.460035 7.706640 6.310262 31 C 8.923411 9.354770 10.760564 9.011838 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835307 8.594921 6.947812 4.863973 46 H 4.570996 5.313913 6.256714 4.578271 3.716737 47 H 8.305869 8.710984 10.422556 8.681290 6.876334 48 H 7.049163 7.596756 8.616392 6.950434 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543887 4.997723 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276091 9.178013 25 C 4.912315 4.342184 7.250775 5.585274 5.076636 26 C 9.127107 9.158257 2.511239 10.494064 10.524942 27 C 8.141658 7.607454 2.482774 9.440378 8.975649 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463137 8.776827 3.762802 10.745058 10.134845 30 C 10.483382 9.991464 4.273868 11.805614 11.364485 31 C 11.830077 11.210604 5.702421 13.137782 12.573777 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169403 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102701 4.405634 5.371482 43 H 7.581470 8.341006 2.220580 8.923393 9.593665 44 H 5.798615 4.892380 7.953323 6.368242 5.533440 45 H 9.240198 9.540830 2.745885 10.611497 10.883335 46 H 7.392142 6.661575 2.670899 8.643591 8.015171 47 H 11.250885 11.180217 4.655769 12.619483 12.558920 48 H 9.811393 8.868671 4.630109 11.037426 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823632 2.538608 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947043 0.000000 26 C 8.830082 3.025596 11.106152 1.403782 9.024602 27 C 8.033585 3.778126 9.784115 1.403217 7.808605 28 C 9.876281 4.409581 12.213754 2.425957 9.857691 29 C 9.168199 4.960033 11.019564 2.426841 8.752817 30 C 10.034865 5.219181 12.180253 2.803777 9.738286 31 C 11.263785 6.624105 13.452011 4.232348 10.818172 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664019 3.871289 34 H 2.646796 4.614959 5.108078 6.065513 4.137734 35 H 6.410641 4.871331 5.727623 4.901476 6.527761 36 H 6.153625 5.781524 4.316183 6.398549 6.582317 37 H 7.009714 4.634092 5.932930 5.355596 7.593208 38 H 3.677139 5.671145 5.124485 5.635219 3.138936 39 H 4.687766 7.285967 3.372922 7.434891 4.276761 40 H 5.058224 8.515228 2.162735 9.990027 6.336397 41 H 5.779348 9.439991 2.145526 9.850677 5.539499 42 H 1.081145 6.945169 5.175806 8.213267 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471452 44 H 3.136753 8.480559 6.223362 8.508594 1.081491 45 H 8.948279 2.727844 11.342771 2.165836 9.368834 46 H 7.467824 4.044525 8.888556 2.147345 7.142443 47 H 10.706128 5.068220 13.198765 3.408811 10.746311 48 H 9.523163 5.902198 11.179716 3.409988 8.888047 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708899 5.020612 6.821948 6.255261 7.063183 34 H 7.066274 6.558289 8.293724 7.864138 8.652206 35 H 6.255151 4.669622 7.192833 5.859455 7.028248 36 H 7.706674 6.350814 8.763924 7.593287 8.719441 37 H 6.541377 5.516112 7.632994 6.770986 7.737937 38 H 6.935033 5.329315 7.797758 6.404628 7.571089 39 H 8.812801 7.054092 9.703375 8.131134 9.404825 40 H 11.149471 10.262007 12.389702 11.594132 12.599193 41 H 11.223876 9.516800 12.161593 10.598434 11.881929 42 H 9.152442 8.580880 10.278430 9.771201 10.565869 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583574 8.222396 10.304546 9.046141 10.061695 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382987 3.251866 0.000000 34 H 10.015400 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045562 2.473855 4.854832 4.877627 1.774130 38 H 8.740984 4.034335 2.601022 3.460932 3.492714 39 H 10.555322 4.319346 4.530198 4.581150 3.546232 40 H 13.958043 4.494155 6.149627 4.650795 6.438174 41 H 13.028374 5.806306 6.602088 6.116052 5.556431 42 H 11.840608 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397808 5.926899 44 H 11.045038 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867831 7.052012 6.736325 46 H 4.596554 5.573831 4.583462 6.086225 3.783254 47 H 2.676188 8.956407 7.685637 9.113508 8.221656 48 H 2.676179 8.048935 6.776297 8.410585 6.060062 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357775 4.701718 43 H 6.815416 5.592397 6.667603 8.347273 9.354874 44 H 7.266355 8.338940 3.662966 4.661074 7.154618 45 H 8.031791 6.782189 7.433324 9.307394 11.178182 46 H 5.501014 4.869546 4.466257 6.052954 9.516967 47 H 9.758065 8.562479 8.810645 10.753758 13.285686 48 H 7.826457 7.161948 6.521074 8.117819 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610393 0.000000 44 H 5.807099 4.167826 9.291370 0.000000 45 H 11.654808 9.148486 2.249661 10.009539 0.000000 46 H 8.508389 8.075621 4.798841 7.533028 4.298456 47 H 13.207272 11.061218 4.700574 11.198706 2.451503 48 H 10.550661 10.212792 6.348173 9.066603 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009532241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2287 1746. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000461 -0.000003144 -0.000002098 2 9 0.000000304 -0.000002321 -0.000000766 3 9 -0.000000172 0.000001414 -0.000000220 4 8 -0.000000206 0.000001491 0.000000603 5 7 0.000000024 -0.000000981 0.000002874 6 7 0.000000073 -0.000000243 -0.000001368 7 7 -0.000000208 0.000000355 0.000003810 8 7 -0.000000100 -0.000001083 0.000005256 9 7 -0.000000268 0.000002439 -0.000000031 10 6 -0.000000023 0.000000078 0.000000086 11 6 0.000000110 -0.000000385 -0.000001670 12 6 0.000000102 -0.000001344 0.000001320 13 6 -0.000000057 0.000000413 0.000000002 14 6 -0.000000026 0.000001095 -0.000002853 15 6 0.000000187 -0.000001059 -0.000001662 16 6 0.000000132 -0.000000771 -0.000000423 17 6 -0.000000243 0.000001987 0.000000350 18 6 0.000000204 -0.000001201 -0.000001458 19 6 0.000000069 -0.000000486 -0.000000492 20 6 -0.000000283 0.000002351 0.000000264 21 6 0.000000098 -0.000001930 0.000003880 22 6 0.000000403 -0.000002811 -0.000001851 23 6 -0.000000123 0.000001098 -0.000000141 24 6 0.000000099 -0.000000443 -0.000001166 25 6 -0.000000177 0.000000221 0.000005102 26 6 0.000000237 -0.000001348 -0.000001280 27 6 -0.000000109 0.000001231 -0.000000750 28 6 0.000000120 -0.000000608 -0.000001044 29 6 -0.000000171 0.000001978 -0.000000423 30 6 -0.000000073 0.000001058 -0.000000580 31 6 -0.000000317 0.000001779 -0.000000218 32 1 0.000000244 -0.000001350 -0.000002133 33 1 0.000000125 -0.000001497 0.000001435 34 1 0.000000269 -0.000002505 0.000000885 35 1 -0.000000155 0.000002071 -0.000002446 36 1 -0.000000078 0.000001576 -0.000002910 37 1 0.000000070 0.000000722 -0.000004102 38 1 -0.000000249 0.000001535 0.000001800 39 1 -0.000000382 0.000002945 0.000000650 40 1 0.000000206 -0.000001454 -0.000000821 41 1 -0.000000451 0.000003569 0.000000534 42 1 0.000000228 -0.000003032 0.000003444 43 1 0.000000534 -0.000003809 -0.000002016 44 1 -0.000000379 0.000001196 0.000006081 45 1 0.000000372 -0.000002649 -0.000001607 46 1 -0.000000213 0.000001930 -0.000000650 47 1 0.000000191 -0.000001338 -0.000001087 48 1 -0.000000395 0.000003261 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000011 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 Trust test= 0.00D+00 RLast= 9.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.11817459D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930386D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 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-0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.197567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714503 2.562704 2 9 0 -3.569189 -1.142763 1.731908 3 9 0 -7.010341 -1.112185 -1.438206 4 8 0 -0.873557 0.290271 -1.258480 5 7 0 -2.130717 2.040712 0.730746 6 7 0 1.550277 -1.017722 0.229862 7 7 0 -1.823377 2.743141 -0.382147 8 7 0 -3.484788 3.761556 0.751146 9 7 0 8.660960 0.929669 -1.670681 10 6 0 -1.561303 -0.209814 -0.138799 11 6 0 -0.886714 -1.562263 0.256178 12 6 0 -1.438147 0.801594 1.025630 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805309 -2.513698 -0.940730 15 6 0 0.478424 -1.383332 0.866210 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519361 -0.242484 -1.770090 18 6 0 2.652169 -0.968556 1.055229 19 6 0 -5.304169 -1.134885 0.170773 20 6 0 -4.851000 -0.456610 -2.113594 21 6 0 -3.122151 2.659646 1.390298 22 6 0 2.404218 -1.316032 2.361016 23 6 0 -5.722415 -0.899786 -1.130731 24 6 0 3.948877 -0.565543 0.491436 25 6 0 -2.665701 3.762724 -0.326436 26 6 0 5.113816 -0.522503 1.273529 27 6 0 4.033859 -0.212284 -0.863925 28 6 0 6.325769 -0.139237 0.723639 29 6 0 5.240865 0.172611 -1.425711 30 6 0 6.396818 0.211575 -0.633214 31 6 0 7.644691 0.607340 -1.205054 32 1 0 -1.527029 -2.012003 1.020958 33 1 0 -0.380156 1.026618 1.182502 34 1 0 -1.859328 0.401282 1.947619 35 1 0 -0.152185 -2.100515 -1.710746 36 1 0 -1.796839 -2.677964 -1.370239 37 1 0 -0.403918 -3.479711 -0.623553 38 1 0 -1.072260 1.245532 -1.315174 39 1 0 -2.815621 0.095719 -2.522176 40 1 0 -5.989074 -1.482689 0.934830 41 1 0 -5.210874 -0.286121 -3.121967 42 1 0 -3.535544 2.282942 2.315541 43 1 0 3.087330 -1.361039 3.197089 44 1 0 -2.680006 4.529053 -1.089429 45 1 0 5.080909 -0.791539 2.323995 46 1 0 3.135415 -0.243961 -1.469675 47 1 0 7.219387 -0.110166 1.337835 48 1 0 5.294571 0.443836 -2.474753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.611007 4.273457 6.297563 0.000000 5 N 5.075915 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722130 3.130651 4.811924 7 N 5.930662 4.755768 6.548542 2.772488 1.351441 8 N 7.156476 5.002136 6.401261 4.786120 2.189802 9 N 9.352683 12.862703 15.805470 9.564819 11.111325 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672590 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081849 6.380763 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306976 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400981 5.660121 19 C 6.536703 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661204 21 C 5.959272 3.843807 6.111069 4.205488 1.342025 22 C 1.711993 6.008943 10.154289 5.140503 5.872916 23 C 7.497791 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641549 11.141221 5.201010 6.619010 25 C 7.072796 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717190 12.437701 6.551359 7.703761 27 C 4.977178 8.087674 11.095674 4.948835 6.754329 28 C 6.077503 9.996692 13.545185 7.479544 8.732948 29 C 6.294681 9.450811 12.318398 6.117841 7.904450 30 C 6.767069 10.331956 13.496380 7.297637 8.827512 31 C 8.191640 11.723468 14.757408 8.524315 10.067793 32 H 2.767166 2.330546 6.076501 3.305045 4.107695 33 H 3.270988 3.895894 7.443248 2.596929 2.072904 34 H 3.416332 2.313921 6.347230 3.356059 2.059650 35 H 4.384978 4.944195 6.934362 2.537869 5.198579 36 H 4.784387 3.888622 5.443977 3.110523 5.176052 37 H 3.821412 4.585680 7.064960 3.851812 5.940625 38 H 5.208250 4.606877 6.390209 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851440 40 H 6.938236 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453890 42 H 5.866808 3.475228 6.139358 4.881653 2.131617 43 H 2.446111 6.819358 11.113544 6.186077 6.699460 44 H 8.005956 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677449 12.667096 7.032789 7.909971 46 H 4.909745 7.483962 10.182886 4.049922 6.147660 47 H 6.775522 10.845041 14.532571 8.508640 9.613494 48 H 7.118557 9.938789 12.446144 6.288776 8.243793 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717757 12.704488 0.000000 10 C 3.235823 2.974532 4.501509 10.399026 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588013 2.428959 3.609080 10.453634 1.547259 13 C 4.676164 3.424827 4.416697 11.841528 1.535095 14 C 3.026056 5.383570 7.029997 10.099497 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317762 4.702992 12.939793 2.577683 17 C 5.504728 3.703607 4.731825 12.236995 2.548759 18 C 1.377612 5.989428 7.754267 6.865815 4.444630 19 C 6.855702 5.240298 5.255675 14.236508 3.867899 20 C 6.839808 4.733161 5.278844 13.590107 3.844845 21 C 6.058153 2.198942 1.324473 12.296508 3.606686 22 C 2.315172 6.471043 7.940654 7.774610 4.816446 23 C 7.399809 5.388302 5.502413 14.509305 4.332995 24 C 2.454826 6.710399 8.605266 5.395751 5.557502 25 C 6.398171 1.323693 1.353545 11.752721 4.127464 26 C 3.746104 7.844127 9.620916 4.833157 6.830055 27 C 2.830774 6.578287 8.656206 4.833733 5.641954 28 C 4.880664 8.714324 10.557650 3.511189 7.934399 29 C 4.216428 7.589478 9.682781 3.511437 6.933389 30 C 5.073957 8.604851 10.590795 2.591975 7.984591 31 C 6.468516 9.740797 11.732054 1.163403 9.303491 32 H 3.329300 4.966680 6.102426 10.940451 2.143384 33 H 2.968741 2.734494 4.159890 9.481131 2.160950 34 H 4.073041 3.303544 3.919835 11.137672 2.194401 35 H 2.799424 5.293304 7.178512 9.319611 2.833969 36 H 4.064470 5.510481 6.986906 11.066655 2.768336 37 H 3.257082 6.387255 7.988586 10.134649 3.502392 38 H 3.793041 1.917693 4.052202 9.744831 1.934180 39 H 5.279633 3.545858 4.959917 11.538302 2.710563 40 H 7.586500 6.078248 5.814404 15.074205 4.730544 41 H 7.581764 5.306428 5.862087 14.000434 4.714285 42 H 6.411709 3.228129 2.153186 12.902559 4.016870 43 H 3.359291 7.332821 8.684259 7.746476 5.836373 44 H 7.099474 2.103222 2.150451 11.912637 4.961053 45 H 4.111195 8.215007 9.827294 5.633539 7.107935 46 H 2.449448 5.890256 8.050050 5.652385 4.881757 47 H 5.847228 9.636975 11.397973 3.494361 8.904543 48 H 4.844671 7.767302 9.924254 3.495017 7.272341 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457016 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749089 4.804723 2.442775 4.687732 6.175824 21 C 4.909982 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942847 5.583409 7.054603 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.689014 8.337950 6.625997 4.732208 27 C 5.223898 5.877178 7.086934 5.359100 4.123814 28 C 7.366372 7.826542 9.445907 7.698082 5.979929 29 C 6.586787 7.142402 8.357138 6.633829 5.509511 30 C 7.548997 8.030353 9.460031 7.706641 6.310261 31 C 8.923409 9.354765 10.760559 9.011839 7.720641 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410460 2.733029 3.787252 3.751532 39 H 3.766807 3.870739 2.131098 3.653954 4.951715 40 H 5.147910 5.092851 3.427756 5.608219 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943597 6.408216 5.626194 43 H 4.947977 5.465543 7.199427 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982585 45 H 6.362579 6.835344 8.594935 6.947793 4.863973 46 H 4.570996 5.313869 6.256693 4.578296 3.716736 47 H 8.305868 8.711009 10.422565 8.681277 6.876334 48 H 7.049163 7.596721 8.616373 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827802 4.543887 4.997722 22 C 6.662685 7.301187 1.373790 8.015561 8.567318 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809831 1.470284 9.276090 9.178011 25 C 4.912316 4.342184 7.250775 5.585275 5.076637 26 C 9.127114 9.158262 2.511239 10.494070 10.524946 27 C 8.141648 7.607442 2.482774 9.440369 8.975638 28 C 10.326694 10.156571 3.780616 11.685566 11.535631 29 C 9.463127 8.776814 3.762801 10.745049 10.134833 30 C 10.483380 9.991460 4.273867 11.805611 11.364480 31 C 11.830074 11.210599 5.702420 13.137779 12.573771 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749144 34 H 2.893270 4.122075 4.798585 4.169403 5.116593 35 H 4.550981 3.846255 4.098335 5.569156 4.994354 36 H 3.348035 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022975 2.899904 4.938863 5.077744 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715223 4.803168 7.102705 4.405634 5.371480 43 H 7.581472 8.341007 2.220580 8.923396 9.593666 44 H 5.798616 4.892380 7.953323 6.368244 5.533440 45 H 9.240211 9.540841 2.745885 10.611509 10.883345 46 H 7.392125 6.661554 2.670899 8.643576 8.015153 47 H 11.250894 11.180225 4.655769 12.619491 12.558926 48 H 9.811377 8.868652 4.630109 11.037412 10.191852 21 22 23 24 25 21 C 0.000000 22 C 6.876705 0.000000 23 C 5.078043 8.854814 0.000000 24 C 7.823633 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632885 7.947041 0.000000 26 C 8.830110 3.025597 11.106156 1.403782 9.024630 27 C 8.033553 3.778126 9.784106 1.403217 7.808565 28 C 9.876303 4.409581 12.213757 2.425957 9.857712 29 C 9.168167 4.960033 11.019554 2.426841 8.752778 30 C 10.034860 5.219181 12.180249 2.803777 9.738276 31 C 11.263777 6.624105 13.452006 4.232348 10.818161 32 H 4.950265 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824873 6.132031 4.664020 3.871289 34 H 2.646797 4.614965 5.108078 6.065515 4.137734 35 H 6.410640 4.871330 5.727620 4.901475 6.527760 36 H 6.153624 5.781523 4.316182 6.398548 6.582317 37 H 7.009713 4.634089 5.932930 5.355595 7.593207 38 H 3.677138 5.671146 5.124485 5.635216 3.138935 39 H 4.687764 7.285968 3.372922 7.434888 4.276760 40 H 5.058225 8.515230 2.162735 9.990027 6.336399 41 H 5.779346 9.439992 2.145526 9.850675 5.539498 42 H 1.081145 6.945175 5.175805 8.213269 3.150622 43 H 7.614989 1.080595 9.826209 2.948837 8.471454 44 H 3.136753 8.480561 6.223363 8.508591 1.081491 45 H 8.948333 2.727845 11.342781 2.165836 9.368888 46 H 7.467764 4.044524 8.888540 2.147345 7.142372 47 H 10.706167 5.068221 13.198771 3.408811 10.746350 48 H 9.523110 5.902198 11.179700 3.409988 8.887981 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141274 8.078496 7.520846 8.394518 33 H 5.708922 5.020585 6.821965 6.255237 7.063179 34 H 7.066294 6.558269 8.293739 7.864121 8.652204 35 H 6.255140 4.669634 7.192825 5.859466 7.028249 36 H 7.706664 6.350825 8.763916 7.593296 8.719442 37 H 6.541360 5.516133 7.632980 6.771004 7.737939 38 H 6.935047 5.329288 7.797768 6.404603 7.571081 39 H 8.812805 7.054079 9.703377 8.131120 9.404819 40 H 11.149477 10.261999 12.389706 11.594124 12.599191 41 H 11.223880 9.516789 12.161595 10.598423 11.881923 42 H 9.152471 8.580852 10.278453 9.771173 10.565866 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583602 8.222354 10.304568 9.046097 10.061684 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382982 3.251866 0.000000 34 H 10.015397 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045564 2.473856 4.854832 4.877628 1.774130 38 H 8.740975 4.034335 2.601022 3.460932 3.492714 39 H 10.555315 4.319347 4.530198 4.581149 3.546231 40 H 13.958039 4.494156 6.149628 4.650795 6.438172 41 H 13.028368 5.806307 6.602088 6.116051 5.556429 42 H 11.840603 4.914939 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667219 5.397812 5.926898 44 H 11.045024 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844874 5.867874 7.052048 6.736307 46 H 4.596554 5.573832 4.583411 6.086189 3.783282 47 H 2.676188 8.956405 7.685666 9.113533 8.221643 48 H 2.676179 8.048936 6.776258 8.410556 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931212 6.132750 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420175 7.187038 4.508445 5.357773 4.701717 43 H 6.815415 5.592395 6.667603 8.347273 9.354877 44 H 7.266356 8.338939 3.662965 4.661073 7.154620 45 H 8.031774 6.782156 7.433351 9.307405 11.178193 46 H 5.501035 4.869586 4.466206 6.052930 9.516953 47 H 9.758053 8.562456 8.810664 10.753765 13.285694 48 H 7.826473 7.161979 6.521034 8.117798 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610400 0.000000 44 H 5.807099 4.167826 9.291371 0.000000 45 H 11.654817 9.148539 2.249663 10.009594 0.000000 46 H 8.508371 8.075567 4.798839 7.532952 4.298456 47 H 13.207277 11.061257 4.700575 11.198747 2.451503 48 H 10.550644 10.212745 6.348172 9.066531 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011095732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000473 -0.000003200 -0.000002103 2 9 0.000000314 -0.000002318 -0.000000758 3 9 -0.000000136 0.000001420 -0.000000206 4 8 -0.000000196 0.000001452 0.000000590 5 7 0.000000025 -0.000001115 0.000002976 6 7 0.000000096 -0.000000244 -0.000001365 7 7 -0.000000130 0.000000381 0.000003749 8 7 -0.000000014 -0.000001123 0.000005244 9 7 -0.000000279 0.000002435 -0.000000025 10 6 0.000000007 0.000000073 0.000000072 11 6 0.000000102 -0.000000365 -0.000001663 12 6 0.000000114 -0.000001377 0.000001326 13 6 -0.000000021 0.000000428 0.000000023 14 6 -0.000000007 0.000001096 -0.000002854 15 6 0.000000190 -0.000001033 -0.000001660 16 6 0.000000060 -0.000000787 -0.000000405 17 6 -0.000000269 0.000001983 0.000000312 18 6 0.000000202 -0.000001224 -0.000001495 19 6 0.000000103 -0.000000481 -0.000000484 20 6 -0.000000299 0.000002346 0.000000279 21 6 0.000000045 -0.000001779 0.000003805 22 6 0.000000389 -0.000002776 -0.000001860 23 6 -0.000000148 0.000001101 -0.000000162 24 6 0.000000074 -0.000000449 -0.000001164 25 6 -0.000000348 0.000000289 0.000005180 26 6 0.000000190 -0.000001357 -0.000001267 27 6 -0.000000121 0.000001223 -0.000000750 28 6 0.000000135 -0.000000612 -0.000000963 29 6 -0.000000237 0.000001963 -0.000000467 30 6 -0.000000113 0.000001052 -0.000000571 31 6 -0.000000189 0.000001821 -0.000000275 32 1 0.000000232 -0.000001341 -0.000002135 33 1 0.000000131 -0.000001501 0.000001433 34 1 0.000000269 -0.000002503 0.000000884 35 1 -0.000000156 0.000002070 -0.000002445 36 1 -0.000000079 0.000001577 -0.000002909 37 1 0.000000067 0.000000725 -0.000004099 38 1 -0.000000269 0.000001544 0.000001809 39 1 -0.000000374 0.000002947 0.000000643 40 1 0.000000202 -0.000001451 -0.000000830 41 1 -0.000000447 0.000003571 0.000000535 42 1 0.000000252 -0.000003046 0.000003436 43 1 0.000000513 -0.000003818 -0.000002003 44 1 -0.000000361 0.000001174 0.000006081 45 1 0.000000406 -0.000002621 -0.000001610 46 1 -0.000000209 0.000001914 -0.000000639 47 1 0.000000200 -0.000001328 -0.000001083 48 1 -0.000000386 0.000003260 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.32D-11 DEPred=-1.20D-12 R=-2.77D+01 Trust test=-2.77D+01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.06543894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18938 0.81062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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0.00000 0.00593 D25 -3.14030 0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 0.00000 0.00000 -0.00000 0.00000 -0.92419 D31 1.24686 0.00000 0.00000 -0.00000 0.00000 1.24686 D32 -2.98857 0.00000 0.00000 -0.00000 0.00000 -2.98857 D33 -2.99430 0.00000 0.00000 -0.00000 0.00000 -2.99430 D34 -0.82326 0.00000 0.00000 -0.00000 0.00000 -0.82326 D35 1.22451 -0.00000 0.00000 -0.00000 0.00000 1.22451 D36 1.17201 0.00000 0.00000 -0.00000 0.00000 1.17201 D37 -2.94013 0.00000 0.00000 -0.00000 0.00000 -2.94013 D38 -0.89236 -0.00000 0.00000 -0.00000 0.00000 -0.89236 D39 1.15754 0.00000 0.00000 -0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 -0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 -0.00000 0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 0.00000 -3.07496 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-0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 D86 3.13895 0.00000 -0.00000 0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 0.00000 -0.00000 -0.00177 D89 -3.11815 -0.00000 -0.00003 0.00000 -0.00003 -3.11818 D90 0.02379 -0.00000 -0.00003 0.00000 -0.00003 0.02376 D91 0.02253 -0.00000 -0.00003 0.00000 -0.00003 0.02250 D92 -3.11871 -0.00000 -0.00003 -0.00000 -0.00003 -3.11875 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 -0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 -0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.878595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714506 2.562698 2 9 0 -3.569188 -1.142769 1.731905 3 9 0 -7.010342 -1.112182 -1.438208 4 8 0 -0.873559 0.290277 -1.258478 5 7 0 -2.130719 2.040710 0.730754 6 7 0 1.550277 -1.017722 0.229858 7 7 0 -1.823380 2.743144 -0.382135 8 7 0 -3.484791 3.761553 0.751162 9 7 0 8.660966 0.929656 -1.670682 10 6 0 -1.561303 -0.209812 -0.138800 11 6 0 -0.886713 -1.562262 0.256172 12 6 0 -1.438148 0.801592 1.025634 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805308 -2.513692 -0.940740 15 6 0 0.478424 -1.383333 0.866205 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519362 -0.242477 -1.770090 18 6 0 2.652169 -0.968555 1.055225 19 6 0 -5.304169 -1.134887 0.170770 20 6 0 -4.851001 -0.456603 -2.113594 21 6 0 -3.122153 2.659640 1.390309 22 6 0 2.404218 -1.316033 2.361012 23 6 0 -5.722416 -0.899783 -1.130733 24 6 0 3.948878 -0.565542 0.491434 25 6 0 -2.665706 3.762725 -0.326420 26 6 0 5.113808 -0.522465 1.273537 27 6 0 4.033869 -0.212322 -0.863937 28 6 0 6.325763 -0.139203 0.723648 29 6 0 5.240877 0.172569 -1.425723 30 6 0 6.396821 0.211569 -0.633215 31 6 0 7.644695 0.607331 -1.205054 32 1 0 -1.527029 -2.012005 1.020950 33 1 0 -0.380157 1.026616 1.182505 34 1 0 -1.859328 0.401276 1.947621 35 1 0 -0.152184 -2.100507 -1.710753 36 1 0 -1.796838 -2.677957 -1.370249 37 1 0 -0.403916 -3.479706 -0.623566 38 1 0 -1.072263 1.245539 -1.315170 39 1 0 -2.815622 0.095729 -2.522175 40 1 0 -5.989074 -1.482694 0.934826 41 1 0 -5.210875 -0.286110 -3.121967 42 1 0 -3.535546 2.282932 2.315551 43 1 0 3.087329 -1.361044 3.197085 44 1 0 -2.680011 4.529058 -1.089410 45 1 0 5.080894 -0.791467 2.324012 46 1 0 3.135431 -0.244028 -1.469694 47 1 0 7.219374 -0.110103 1.337852 48 1 0 5.294589 0.443764 -2.474772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075911 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336732 8.722131 3.130653 4.811926 7 N 5.930659 4.755768 6.548541 2.772488 1.351441 8 N 7.156472 5.002135 6.401260 4.786120 2.189802 9 N 9.352683 12.862706 15.805474 9.564825 11.111336 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672587 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306976 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400982 5.660121 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843806 6.111069 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140502 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641549 11.141222 5.201011 6.619012 25 C 7.072792 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717184 12.437698 6.551352 7.703743 27 C 4.977178 8.087682 11.095680 4.948850 6.754357 28 C 6.077503 9.996688 13.545183 7.479539 8.732934 29 C 6.294682 9.450818 12.318405 6.117855 7.904477 30 C 6.767070 10.331959 13.496383 7.297642 8.827520 31 C 8.191640 11.723470 14.757411 8.524320 10.067802 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270985 3.895894 7.443248 2.596929 2.072904 34 H 3.416329 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944196 6.934363 2.537870 5.198580 36 H 4.784388 3.888622 5.443977 3.110523 5.176052 37 H 3.821415 4.585680 7.064961 3.851812 5.940625 38 H 5.208248 4.606877 6.390209 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866804 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186076 6.699458 44 H 8.005953 6.396879 7.120183 4.610760 3.131548 45 H 4.433124 8.677438 12.667089 7.032775 7.909934 46 H 4.909746 7.483976 10.182897 4.049950 6.147710 47 H 6.775522 10.845033 14.532566 8.508631 9.613470 48 H 7.118557 9.938801 12.446154 6.288798 8.243836 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613555 10.717770 12.704502 0.000000 10 C 3.235824 2.974533 4.501509 10.399030 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609080 10.453641 1.547259 13 C 4.676165 3.424827 4.416697 11.841533 1.535095 14 C 3.026055 5.383571 7.029997 10.099495 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317762 4.702992 12.939797 2.577683 17 C 5.504729 3.703607 4.731825 12.237000 2.548759 18 C 1.377612 5.989428 7.754267 6.865815 4.444630 19 C 6.855703 5.240298 5.255674 14.236512 3.867899 20 C 6.839809 4.733161 5.278844 13.590111 3.844845 21 C 6.058155 2.198942 1.324473 12.296520 3.606686 22 C 2.315172 6.471040 7.940650 7.774610 4.816445 23 C 7.399809 5.388301 5.502412 14.509309 4.332995 24 C 2.454827 6.710402 8.605269 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752736 4.127464 26 C 3.746104 7.844108 9.620894 4.833157 6.830048 27 C 2.830774 6.578319 8.656240 4.833733 5.641966 28 C 4.880664 8.714310 10.557633 3.511189 7.934394 29 C 4.216428 7.589510 9.682816 3.511437 6.933400 30 C 5.073957 8.604861 10.590805 2.591975 7.984595 31 C 6.468516 9.740808 11.732066 1.163403 9.303496 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968742 2.734494 4.159891 9.481138 2.160950 34 H 4.073042 3.303544 3.919835 11.137678 2.194402 35 H 2.799423 5.293305 7.178513 9.319609 2.833969 36 H 4.064469 5.510482 6.986906 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134644 3.502392 38 H 3.793043 1.917694 4.052203 9.744840 1.934180 39 H 5.279634 3.545859 4.959918 11.538308 2.710563 40 H 7.586500 6.078247 5.814403 15.074208 4.730544 41 H 7.581765 5.306428 5.862087 14.000439 4.714285 42 H 6.411710 3.228129 2.153186 12.902569 4.016870 43 H 3.359291 7.332819 8.684256 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912654 4.961054 45 H 4.111195 8.214969 9.827249 5.633538 7.107922 46 H 2.449448 5.890313 8.050107 5.652385 4.881779 47 H 5.847229 9.636949 11.397942 3.494361 8.904535 48 H 4.844671 7.767353 9.924309 3.495017 7.272358 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749089 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583411 7.054604 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689000 8.337945 6.626005 4.732209 27 C 5.223898 5.877199 7.086944 5.359089 4.123814 28 C 7.366372 7.826532 9.445903 7.698088 5.979929 29 C 6.586787 7.142422 8.357148 6.633820 5.509512 30 C 7.548997 8.030358 9.460034 7.706639 6.310261 31 C 8.923410 9.354772 10.760563 9.011837 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943596 6.408216 5.626193 43 H 4.947976 5.465541 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835315 8.594924 6.947808 4.863973 46 H 4.570996 5.313907 6.256710 4.578275 3.716737 47 H 8.305868 8.710991 10.422558 8.681287 6.876334 48 H 7.049163 7.596752 8.616388 6.950436 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827802 4.543886 4.997722 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178012 25 C 4.912315 4.342184 7.250776 5.585275 5.076636 26 C 9.127109 9.158258 2.511239 10.494066 10.524943 27 C 8.141657 7.607452 2.482774 9.440376 8.975646 28 C 10.326690 10.156568 3.780616 11.685563 11.535629 29 C 9.463136 8.776824 3.762801 10.745056 10.134842 30 C 10.483383 9.991463 4.273868 11.805614 11.364483 31 C 11.830077 11.210603 5.702421 13.137782 12.573775 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632067 5.471891 5.749143 34 H 2.893271 4.122076 4.798585 4.169403 5.116593 35 H 4.550981 3.846256 4.098335 5.569156 4.994355 36 H 3.348035 3.009738 5.347770 4.130034 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803167 7.102704 4.405633 5.371480 43 H 7.581471 8.341006 2.220580 8.923395 9.593665 44 H 5.798615 4.892380 7.953323 6.368243 5.533440 45 H 9.240201 9.540832 2.745885 10.611500 10.883337 46 H 7.392139 6.661570 2.670899 8.643588 8.015167 47 H 11.250888 11.180218 4.655769 12.619485 12.558921 48 H 9.811390 8.868667 4.630109 11.037424 10.191865 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823635 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947044 0.000000 26 C 8.830090 3.025596 11.106153 1.403782 9.024609 27 C 8.033583 3.778126 9.784113 1.403217 7.808600 28 C 9.876288 4.409581 12.213755 2.425957 9.857697 29 C 9.168197 4.960033 11.019562 2.426841 8.752813 30 C 10.034868 5.219181 12.180252 2.803777 9.738287 31 C 11.263788 6.624105 13.452010 4.232348 10.818174 32 H 4.950264 4.211275 4.844383 5.688426 6.038171 33 H 3.198201 3.824870 6.132031 4.664022 3.871289 34 H 2.646796 4.614961 5.108078 6.065516 4.137734 35 H 6.410640 4.871331 5.727621 4.901475 6.527761 36 H 6.153624 5.781524 4.316182 6.398548 6.582318 37 H 7.009713 4.634091 5.932930 5.355595 7.593208 38 H 3.677139 5.671144 5.124485 5.635219 3.138935 39 H 4.687764 7.285967 3.372922 7.434890 4.276760 40 H 5.058224 8.515229 2.162735 9.990027 6.336398 41 H 5.779346 9.439991 2.145526 9.850676 5.539498 42 H 1.081145 6.945171 5.175804 8.213270 3.150622 43 H 7.614986 1.080595 9.826208 2.948837 8.471452 44 H 3.136753 8.480559 6.223363 8.508595 1.081491 45 H 8.948292 2.727844 11.342773 2.165836 9.368846 46 H 7.467816 4.044525 8.888553 2.147345 7.142432 47 H 10.706139 5.068220 13.198766 3.408811 10.746320 48 H 9.523157 5.902198 11.179712 3.409988 8.888038 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520846 8.394519 33 H 5.708905 5.020610 6.821953 6.255260 7.063185 34 H 7.066280 6.558287 8.293729 7.864138 8.652208 35 H 6.255148 4.669623 7.192831 5.859456 7.028247 36 H 7.706672 6.350815 8.763922 7.593287 8.719440 37 H 6.541373 5.516114 7.632990 6.770987 7.737935 38 H 6.935035 5.329311 7.797760 6.404625 7.571088 39 H 8.812801 7.054089 9.703375 8.131131 9.404824 40 H 11.149473 10.262006 12.389704 11.594131 12.599193 41 H 11.223877 9.516798 12.161593 10.598431 11.881927 42 H 9.152451 8.580878 10.278438 9.771200 10.565873 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583581 8.222391 10.304552 9.046135 10.061695 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382989 3.251866 0.000000 34 H 10.015402 2.606351 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527013 1.776029 37 H 9.045560 2.473856 4.854832 4.877627 1.774130 38 H 8.740984 4.034335 2.601022 3.460932 3.492714 39 H 10.555320 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494155 6.149628 4.650795 6.438172 41 H 13.028372 5.806307 6.602088 6.116052 5.556430 42 H 11.840612 4.914938 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667217 5.397810 5.926899 44 H 11.045039 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867840 7.052021 6.736321 46 H 4.596554 5.573831 4.583455 6.086221 3.783258 47 H 2.676188 8.956407 7.685645 9.113515 8.221653 48 H 2.676179 8.048935 6.776293 8.410583 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508445 5.357774 4.701716 43 H 6.815416 5.592396 6.667602 8.347272 9.354875 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031788 6.782182 7.433329 9.307396 11.178185 46 H 5.501017 4.869552 4.466249 6.052949 9.516964 47 H 9.758062 8.562473 8.810649 10.753759 13.285689 48 H 7.826459 7.161952 6.521068 8.117814 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610396 0.000000 44 H 5.807099 4.167826 9.291369 0.000000 45 H 11.654810 9.148499 2.249661 10.009550 0.000000 46 H 8.508385 8.075614 4.798840 7.533016 4.298456 47 H 13.207273 11.061230 4.700574 11.198716 2.451503 48 H 10.550657 10.212787 6.348173 9.066593 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009400656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1637 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000470 -0.000003124 -0.000002109 2 9 0.000000305 -0.000002318 -0.000000766 3 9 -0.000000177 0.000001414 -0.000000217 4 8 -0.000000214 0.000001506 0.000000600 5 7 0.000000073 -0.000000951 0.000002795 6 7 0.000000113 -0.000000217 -0.000001382 7 7 -0.000000296 0.000000311 0.000003904 8 7 -0.000000168 -0.000000975 0.000005255 9 7 -0.000000334 0.000002422 -0.000000001 10 6 -0.000000033 0.000000084 0.000000121 11 6 0.000000097 -0.000000367 -0.000001684 12 6 0.000000078 -0.000001289 0.000001329 13 6 -0.000000067 0.000000410 -0.000000034 14 6 -0.000000023 0.000001090 -0.000002861 15 6 0.000000168 -0.000001100 -0.000001632 16 6 0.000000130 -0.000000770 -0.000000428 17 6 -0.000000225 0.000001982 0.000000380 18 6 0.000000210 -0.000001202 -0.000001433 19 6 0.000000083 -0.000000484 -0.000000478 20 6 -0.000000289 0.000002348 0.000000266 21 6 0.000000181 -0.000002046 0.000003884 22 6 0.000000416 -0.000002819 -0.000001882 23 6 -0.000000121 0.000001104 -0.000000156 24 6 0.000000103 -0.000000447 -0.000001149 25 6 -0.000000091 0.000000178 0.000005050 26 6 0.000000169 -0.000001367 -0.000001297 27 6 -0.000000153 0.000001216 -0.000000704 28 6 0.000000089 -0.000000661 -0.000000868 29 6 -0.000000328 0.000001977 -0.000000513 30 6 -0.000000172 0.000001029 -0.000000519 31 6 0.000000029 0.000001885 -0.000000377 32 1 0.000000248 -0.000001354 -0.000002131 33 1 0.000000111 -0.000001508 0.000001434 34 1 0.000000279 -0.000002509 0.000000876 35 1 -0.000000155 0.000002072 -0.000002443 36 1 -0.000000078 0.000001577 -0.000002910 37 1 0.000000070 0.000000718 -0.000004100 38 1 -0.000000239 0.000001525 0.000001800 39 1 -0.000000386 0.000002938 0.000000649 40 1 0.000000200 -0.000001452 -0.000000822 41 1 -0.000000452 0.000003569 0.000000531 42 1 0.000000210 -0.000003028 0.000003472 43 1 0.000000525 -0.000003812 -0.000002024 44 1 -0.000000392 0.000001212 0.000006077 45 1 0.000000388 -0.000002658 -0.000001624 46 1 -0.000000200 0.000001946 -0.000000645 47 1 0.000000227 -0.000001344 -0.000001094 48 1 -0.000000375 0.000003291 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000032 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= -7.23D-11 DEPred=-6.88D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.65898416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36988 0.63012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 -0.00000 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3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000017 0.000004 NO Predicted change in Energy=-8.780560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714517 2.562699 2 9 0 -3.569187 -1.142760 1.731909 3 9 0 -7.010345 -1.112179 -1.438199 4 8 0 -0.873558 0.290267 -1.258484 5 7 0 -2.130711 2.040710 0.730744 6 7 0 1.550275 -1.017724 0.229860 7 7 0 -1.823373 2.743139 -0.382149 8 7 0 -3.484778 3.761558 0.751148 9 7 0 8.660957 0.929681 -1.670675 10 6 0 -1.561302 -0.209816 -0.138802 11 6 0 -0.886715 -1.562266 0.256174 12 6 0 -1.438143 0.801591 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513700 -0.940735 15 6 0 0.478423 -1.383338 0.866207 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242484 -1.770090 18 6 0 2.652168 -0.968560 1.055227 19 6 0 -5.304170 -1.134881 0.170777 20 6 0 -4.851003 -0.456608 -2.113591 21 6 0 -3.122142 2.659647 1.390299 22 6 0 2.404217 -1.316043 2.361013 23 6 0 -5.722418 -0.899782 -1.130726 24 6 0 3.948876 -0.565543 0.491437 25 6 0 -2.665695 3.762723 -0.326436 26 6 0 5.113811 -0.522490 1.273533 27 6 0 4.033860 -0.212294 -0.863927 28 6 0 6.325764 -0.139221 0.723645 29 6 0 5.240866 0.172604 -1.425712 30 6 0 6.396816 0.211581 -0.633210 31 6 0 7.644688 0.607350 -1.205049 32 1 0 -1.527031 -2.012006 1.020953 33 1 0 -0.380152 1.026614 1.182497 34 1 0 -1.859323 0.401281 1.947617 35 1 0 -0.152186 -2.100518 -1.710749 36 1 0 -1.796842 -2.677964 -1.370244 37 1 0 -0.403922 -3.479714 -0.623558 38 1 0 -1.072261 1.245529 -1.315178 39 1 0 -2.815624 0.095717 -2.522177 40 1 0 -5.989074 -1.482683 0.934835 41 1 0 -5.210878 -0.286119 -3.121964 42 1 0 -3.535533 2.282944 2.315543 43 1 0 3.087329 -1.361054 3.197086 44 1 0 -2.680000 4.529052 -1.089429 45 1 0 5.080902 -0.791517 2.324002 46 1 0 3.135418 -0.243981 -1.469680 47 1 0 7.219379 -0.110140 1.337844 48 1 0 5.294574 0.443822 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075918 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130652 4.811919 7 N 5.930667 4.755767 6.548541 2.772488 1.351441 8 N 7.156479 5.002135 6.401263 4.786120 2.189802 9 N 9.352683 12.862698 15.805472 9.564818 11.111314 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672593 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081851 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400983 5.660117 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959275 3.843806 6.111071 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140506 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641545 11.141221 5.201010 6.619002 25 C 7.072800 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717184 12.437700 6.551357 7.703746 27 C 4.977178 8.087673 11.095676 4.948838 6.754327 28 C 6.077503 9.996686 13.545184 7.479541 8.732932 29 C 6.294682 9.450809 12.318400 6.117843 7.904446 30 C 6.767070 10.331952 13.496381 7.297637 8.827502 31 C 8.191640 11.723464 14.757409 8.524314 10.067782 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416335 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944198 6.934367 2.537869 5.198579 36 H 4.784385 3.888626 5.443980 3.110521 5.176052 37 H 3.821409 4.585682 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866810 3.475228 6.139361 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186080 6.699461 44 H 8.005961 6.396879 7.120184 4.610760 3.131548 45 H 4.433125 8.677441 12.667093 7.032785 7.909952 46 H 4.909745 7.483963 10.182891 4.049928 6.147666 47 H 6.775522 10.845033 14.532568 8.508636 9.613475 48 H 7.118557 9.938789 12.446148 6.288780 8.243793 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613555 10.717747 12.704473 0.000000 10 C 3.235822 2.974532 4.501509 10.399023 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588008 2.428959 3.609080 10.453625 1.547259 13 C 4.676164 3.424827 4.416699 11.841527 1.535095 14 C 3.026058 5.383570 7.029998 10.099501 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702993 12.939791 2.577683 17 C 5.504729 3.703607 4.731827 12.236996 2.548759 18 C 1.377612 5.989425 7.754262 6.865815 4.444629 19 C 6.855701 5.240297 5.255676 14.236507 3.867899 20 C 6.839809 4.733161 5.278847 13.590108 3.844845 21 C 6.058148 2.198942 1.324473 12.296494 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502415 14.509306 4.332995 24 C 2.454826 6.710393 8.605258 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752708 4.127464 26 C 3.746104 7.844114 9.620898 4.833157 6.830051 27 C 2.830774 6.578287 8.656205 4.833733 5.641955 28 C 4.880664 8.714310 10.557630 3.511189 7.934394 29 C 4.216428 7.589475 9.682777 3.511438 6.933389 30 C 5.073957 8.604842 10.590783 2.591975 7.984589 31 C 6.468516 9.740787 11.732039 1.163403 9.303489 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481120 2.160950 34 H 4.073036 3.303543 3.919835 11.137663 2.194401 35 H 2.799426 5.293303 7.178513 9.319614 2.833969 36 H 4.064471 5.510481 6.986908 11.066658 2.768336 37 H 3.257085 6.387254 7.988586 10.134656 3.502392 38 H 3.793040 1.917693 4.052203 9.744827 1.934180 39 H 5.279634 3.545860 4.959920 11.538304 2.710563 40 H 7.586499 6.078247 5.814405 15.074203 4.730544 41 H 7.581766 5.306429 5.862091 14.000437 4.714285 42 H 6.411703 3.228129 2.153186 12.902543 4.016871 43 H 3.359291 7.332824 8.684259 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912625 4.961053 45 H 4.111195 8.214990 9.827270 5.633539 7.107929 46 H 2.449447 5.890264 8.050057 5.652385 4.881761 47 H 5.847228 9.636957 11.397949 3.494361 8.904537 48 H 4.844671 7.767304 9.924255 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583403 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689002 8.337946 6.626002 4.732208 27 C 5.223898 5.877176 7.086935 5.359099 4.123814 28 C 7.366372 7.826530 9.445903 7.698087 5.979929 29 C 6.586787 7.142398 8.357139 6.633830 5.509511 30 C 7.548997 8.030344 9.460030 7.706644 6.310261 31 C 8.923410 9.354756 10.760558 9.011843 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835329 8.594930 6.947800 4.863973 46 H 4.570996 5.313873 6.256697 4.578292 3.716736 47 H 8.305868 8.710995 10.422560 8.681284 6.876334 48 H 7.049163 7.596720 8.616376 6.950450 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309084 6.827796 4.543888 4.997724 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809831 1.470284 9.276089 9.178012 25 C 4.912315 4.342185 7.250772 5.585275 5.076638 26 C 9.127110 9.158261 2.511240 10.494066 10.524945 27 C 8.141649 7.607445 2.482774 9.440370 8.975642 28 C 10.326689 10.156570 3.780616 11.685562 11.535630 29 C 9.463127 8.776817 3.762801 10.745049 10.134837 30 C 10.483378 9.991460 4.273868 11.805610 11.364481 31 C 11.830072 11.210599 5.702421 13.137777 12.573773 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798580 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022975 2.899904 4.938864 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803170 7.102698 4.405636 5.371484 43 H 7.581470 8.341008 2.220580 8.923393 9.593666 44 H 5.798615 4.892381 7.953320 6.368244 5.533441 45 H 9.240206 9.540838 2.745885 10.611503 10.883342 46 H 7.392127 6.661559 2.670899 8.643579 8.015158 47 H 11.250889 11.180222 4.655769 12.619486 12.558924 48 H 9.811379 8.868656 4.630109 11.037414 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823624 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632885 7.947034 0.000000 26 C 8.830093 3.025597 11.106154 1.403782 9.024614 27 C 8.033551 3.778126 9.784108 1.403217 7.808565 28 C 9.876285 4.409582 12.213756 2.425957 9.857696 29 C 9.168162 4.960033 11.019556 2.426841 8.752775 30 C 10.034847 5.219181 12.180249 2.803777 9.738266 31 C 11.263764 6.624105 13.452007 4.232348 10.818148 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664011 3.871289 34 H 2.646796 4.614962 5.108078 6.065507 4.137734 35 H 6.410640 4.871329 5.727624 4.901477 6.527760 36 H 6.153626 5.781523 4.316185 6.398550 6.582317 37 H 7.009714 4.634089 5.932931 5.355600 7.593207 38 H 3.677139 5.671149 5.124485 5.635215 3.138935 39 H 4.687766 7.285969 3.372922 7.434890 4.276762 40 H 5.058225 8.515227 2.162735 9.990025 6.336398 41 H 5.779349 9.439992 2.145526 9.850677 5.539500 42 H 1.081145 6.945171 5.175807 8.213259 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471456 44 H 3.136752 8.480563 6.223363 8.508585 1.081491 45 H 8.948311 2.727845 11.342777 2.165836 9.368868 46 H 7.467770 4.044524 8.888545 2.147345 7.142381 47 H 10.706144 5.068221 13.198768 3.408811 10.746329 48 H 9.523110 5.902198 11.179704 3.409988 8.887984 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708908 5.020581 6.821951 6.255232 7.063169 34 H 7.066282 6.558266 8.293726 7.864116 8.652195 35 H 6.255145 4.669634 7.192830 5.859466 7.028251 36 H 7.706669 6.350824 8.763921 7.593296 8.719444 37 H 6.541369 5.516133 7.632989 6.771005 7.737944 38 H 6.935041 5.329291 7.797762 6.404604 7.571078 39 H 8.812805 7.054083 9.703377 8.131124 9.404821 40 H 11.149473 10.262000 12.389702 11.594124 12.599189 41 H 11.223880 9.516794 12.161595 10.598427 11.881926 42 H 9.152453 8.580848 10.278434 9.771167 10.565853 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583588 8.222355 10.304552 9.046095 10.061673 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382971 3.251867 0.000000 34 H 10.015388 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045571 2.473855 4.854831 4.877628 1.774130 38 H 8.740972 4.034335 2.601023 3.460932 3.492713 39 H 10.555317 4.319345 4.530198 4.581150 3.546233 40 H 13.958038 4.494155 6.149627 4.650794 6.438175 41 H 13.028371 5.806305 6.602088 6.116052 5.556432 42 H 11.840588 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143113 4.667220 5.397810 5.926897 44 H 11.045012 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867857 7.052032 6.736313 46 H 4.596554 5.573832 4.583414 6.086191 3.783277 47 H 2.676188 8.956406 7.685650 9.113518 8.221649 48 H 2.676179 8.048936 6.776256 8.410554 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931217 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357776 4.701719 43 H 6.815415 5.592394 6.667607 8.347275 9.354873 44 H 7.266355 8.338939 3.662965 4.661075 7.154619 45 H 8.031781 6.782168 7.433344 9.307403 11.178187 46 H 5.501032 4.869581 4.466214 6.052937 9.516955 47 H 9.758058 8.562468 8.810656 10.753763 13.285689 48 H 7.826472 7.161977 6.521037 8.117803 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807101 4.167826 9.291374 0.000000 45 H 11.654815 9.148516 2.249663 10.009574 0.000000 46 H 8.508377 8.075571 4.798840 7.532963 4.298456 47 H 13.207277 11.061233 4.700575 11.198726 2.451503 48 H 10.550650 10.212743 6.348172 9.066535 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011948825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3485 3057. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000451 -0.000003121 -0.000002064 2 9 0.000000306 -0.000002323 -0.000000769 3 9 -0.000000160 0.000001417 -0.000000217 4 8 -0.000000193 0.000001467 0.000000601 5 7 -0.000000037 -0.000001087 0.000003059 6 7 0.000000076 -0.000000209 -0.000001360 7 7 -0.000000137 0.000000371 0.000003650 8 7 -0.000000012 -0.000001217 0.000005240 9 7 -0.000000287 0.000002434 -0.000000024 10 6 -0.000000017 0.000000074 0.000000071 11 6 0.000000119 -0.000000400 -0.000001663 12 6 0.000000137 -0.000001399 0.000001310 13 6 -0.000000035 0.000000423 0.000000036 14 6 -0.000000022 0.000001113 -0.000002849 15 6 0.000000206 -0.000001087 -0.000001687 16 6 0.000000096 -0.000000774 -0.000000417 17 6 -0.000000254 0.000001987 0.000000326 18 6 0.000000204 -0.000001195 -0.000001509 19 6 0.000000086 -0.000000483 -0.000000492 20 6 -0.000000289 0.000002353 0.000000263 21 6 0.000000033 -0.000001772 0.000003827 22 6 0.000000402 -0.000002827 -0.000001863 23 6 -0.000000138 0.000001091 -0.000000130 24 6 0.000000085 -0.000000438 -0.000001180 25 6 -0.000000303 0.000000360 0.000005192 26 6 0.000000179 -0.000001358 -0.000001277 27 6 -0.000000107 0.000001217 -0.000000704 28 6 0.000000140 -0.000000612 -0.000000984 29 6 -0.000000239 0.000001970 -0.000000466 30 6 -0.000000136 0.000001042 -0.000000560 31 6 -0.000000184 0.000001817 -0.000000274 32 1 0.000000240 -0.000001345 -0.000002138 33 1 0.000000138 -0.000001488 0.000001436 34 1 0.000000269 -0.000002503 0.000000882 35 1 -0.000000157 0.000002067 -0.000002446 36 1 -0.000000081 0.000001576 -0.000002912 37 1 0.000000068 0.000000724 -0.000004099 38 1 -0.000000261 0.000001542 0.000001819 39 1 -0.000000377 0.000002948 0.000000643 40 1 0.000000205 -0.000001452 -0.000000827 41 1 -0.000000448 0.000003571 0.000000533 42 1 0.000000261 -0.000003044 0.000003412 43 1 0.000000530 -0.000003819 -0.000002004 44 1 -0.000000359 0.000001173 0.000006078 45 1 0.000000385 -0.000002633 -0.000001611 46 1 -0.000000205 0.000001920 -0.000000650 47 1 0.000000204 -0.000001325 -0.000001086 48 1 -0.000000381 0.000003255 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000016 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= 6.82D-11 DEPred=-8.78D-12 R=-7.77D+00 Trust test=-7.77D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.71049680D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68917 0.31083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 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D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 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=-1.306562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714513 2.562699 2 9 0 -3.569188 -1.142763 1.731908 3 9 0 -7.010344 -1.112179 -1.438202 4 8 0 -0.873558 0.290270 -1.258482 5 7 0 -2.130713 2.040710 0.730747 6 7 0 1.550276 -1.017723 0.229860 7 7 0 -1.823375 2.743140 -0.382145 8 7 0 -3.484782 3.761557 0.751152 9 7 0 8.660960 0.929673 -1.670677 10 6 0 -1.561303 -0.209815 -0.138801 11 6 0 -0.886714 -1.562265 0.256174 12 6 0 -1.438145 0.801591 1.025629 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513698 -0.940736 15 6 0 0.478423 -1.383336 0.866207 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519363 -0.242482 -1.770090 18 6 0 2.652168 -0.968558 1.055226 19 6 0 -5.304170 -1.134882 0.170775 20 6 0 -4.851002 -0.456606 -2.113592 21 6 0 -3.122145 2.659645 1.390302 22 6 0 2.404217 -1.316040 2.361012 23 6 0 -5.722417 -0.899782 -1.130728 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665698 3.762724 -0.326431 26 6 0 5.113810 -0.522482 1.273534 27 6 0 4.033862 -0.212302 -0.863930 28 6 0 6.325763 -0.139215 0.723646 29 6 0 5.240869 0.172594 -1.425715 30 6 0 6.396817 0.211577 -0.633212 31 6 0 7.644690 0.607344 -1.205051 32 1 0 -1.527030 -2.012006 1.020953 33 1 0 -0.380153 1.026614 1.182499 34 1 0 -1.859324 0.401279 1.947618 35 1 0 -0.152186 -2.100515 -1.710750 36 1 0 -1.796841 -2.677962 -1.370245 37 1 0 -0.403921 -3.479712 -0.623560 38 1 0 -1.072261 1.245532 -1.315175 39 1 0 -2.815623 0.095721 -2.522176 40 1 0 -5.989074 -1.482686 0.934832 41 1 0 -5.210877 -0.286116 -3.121965 42 1 0 -3.535537 2.282940 2.315546 43 1 0 3.087329 -1.361051 3.197085 44 1 0 -2.680003 4.529054 -1.089423 45 1 0 5.080900 -0.791502 2.324005 46 1 0 3.135422 -0.243995 -1.469684 47 1 0 7.219378 -0.110128 1.337846 48 1 0 5.294578 0.443804 -2.474761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075916 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336730 8.722130 3.130652 4.811921 7 N 5.930664 4.755767 6.548541 2.772488 1.351441 8 N 7.156476 5.002135 6.401263 4.786120 2.189802 9 N 9.352683 12.862701 15.805472 9.564820 11.111321 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672591 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081851 6.380765 2.822739 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660118 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959272 3.843806 6.111071 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140504 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641547 11.141221 5.201010 6.619005 25 C 7.072797 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717184 12.437699 6.551355 7.703745 27 C 4.977178 8.087676 11.095677 4.948841 6.754336 28 C 6.077503 9.996687 13.545184 7.479540 8.732933 29 C 6.294682 9.450812 12.318401 6.117846 7.904455 30 C 6.767070 10.331954 13.496381 7.297638 8.827507 31 C 8.191640 11.723466 14.757410 8.524315 10.067788 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270990 3.895893 7.443248 2.596929 2.072904 34 H 3.416332 2.313921 6.347231 3.356059 2.059650 35 H 4.384977 4.944197 6.934365 2.537869 5.198580 36 H 4.784386 3.888625 5.443979 3.110522 5.176052 37 H 3.821411 4.585682 7.064961 3.851811 5.940625 38 H 5.208252 4.606876 6.390208 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866808 3.475228 6.139361 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186079 6.699460 44 H 8.005958 6.396879 7.120183 4.610760 3.131548 45 H 4.433124 8.677440 12.667091 7.032781 7.909946 46 H 4.909745 7.483967 10.182892 4.049935 6.147679 47 H 6.775522 10.845034 14.532568 8.508634 9.613473 48 H 7.118557 9.938793 12.446150 6.288785 8.243806 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613555 10.717754 12.704482 0.000000 10 C 3.235822 2.974532 4.501509 10.399025 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588009 2.428959 3.609080 10.453630 1.547259 13 C 4.676164 3.424827 4.416698 11.841529 1.535095 14 C 3.026057 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317761 4.702993 12.939793 2.577683 17 C 5.504728 3.703607 4.731827 12.236997 2.548759 18 C 1.377612 5.989426 7.754263 6.865815 4.444629 19 C 6.855702 5.240297 5.255676 14.236509 3.867899 20 C 6.839809 4.733161 5.278846 13.590109 3.844845 21 C 6.058150 2.198941 1.324473 12.296502 3.606686 22 C 2.315172 6.471043 7.940651 7.774611 4.816446 23 C 7.399809 5.388301 5.502414 14.509307 4.332995 24 C 2.454827 6.710396 8.605261 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752717 4.127464 26 C 3.746104 7.844112 9.620896 4.833157 6.830050 27 C 2.830774 6.578297 8.656215 4.833733 5.641958 28 C 4.880664 8.714310 10.557631 3.511189 7.934394 29 C 4.216428 7.589486 9.682788 3.511438 6.933392 30 C 5.073957 8.604848 10.590789 2.591975 7.984591 31 C 6.468516 9.740794 11.732047 1.163403 9.303491 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481125 2.160950 34 H 4.073038 3.303544 3.919835 11.137668 2.194401 35 H 2.799425 5.293304 7.178513 9.319613 2.833969 36 H 4.064470 5.510481 6.986907 11.066656 2.768336 37 H 3.257084 6.387255 7.988586 10.134653 3.502392 38 H 3.793040 1.917694 4.052203 9.744831 1.934180 39 H 5.279634 3.545859 4.959920 11.538305 2.710562 40 H 7.586500 6.078247 5.814404 15.074205 4.730544 41 H 7.581765 5.306428 5.862090 14.000437 4.714285 42 H 6.411704 3.228129 2.153186 12.902551 4.016871 43 H 3.359291 7.332822 8.684258 7.746476 5.836373 44 H 7.099472 2.103222 2.150451 11.912633 4.961054 45 H 4.111195 8.214983 9.827263 5.633539 7.107927 46 H 2.449448 5.890279 8.050072 5.652385 4.881766 47 H 5.847228 9.636954 11.397946 3.494361 8.904536 48 H 4.844671 7.767319 9.924271 3.495017 7.272347 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583405 7.054603 5.333734 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689001 8.337946 6.626003 4.732208 27 C 5.223898 5.877183 7.086938 5.359097 4.123814 28 C 7.366372 7.826530 9.445903 7.698088 5.979929 29 C 6.586787 7.142405 8.357141 6.633827 5.509511 30 C 7.548997 8.030349 9.460031 7.706643 6.310261 31 C 8.923410 9.354761 10.760560 9.011841 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465542 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835324 8.594928 6.947803 4.863973 46 H 4.570996 5.313883 6.256701 4.578287 3.716736 47 H 8.305868 8.710993 10.422559 8.681285 6.876334 48 H 7.049163 7.596730 8.616380 6.950446 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309083 6.827798 4.543888 4.997724 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276090 9.178012 25 C 4.912315 4.342185 7.250773 5.585275 5.076638 26 C 9.127109 9.158260 2.511239 10.494066 10.524944 27 C 8.141651 7.607447 2.482774 9.440372 8.975643 28 C 10.326690 10.156569 3.780616 11.685562 11.535630 29 C 9.463130 8.776819 3.762801 10.745051 10.134838 30 C 10.483379 9.991461 4.273868 11.805611 11.364482 31 C 11.830073 11.210600 5.702421 13.137779 12.573773 32 H 2.737820 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893270 4.122076 4.798581 4.169403 5.116594 35 H 4.550983 3.846257 4.098335 5.569159 4.994357 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803170 7.102699 4.405635 5.371483 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798615 4.892381 7.953321 6.368243 5.533441 45 H 9.240204 9.540836 2.745885 10.611502 10.883340 46 H 7.392131 6.661562 2.670899 8.643582 8.015161 47 H 11.250889 11.180221 4.655769 12.619486 12.558923 48 H 9.811382 8.868659 4.630109 11.037417 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823627 2.538609 9.812087 0.000000 25 C 2.091004 7.662913 5.632885 7.947037 0.000000 26 C 8.830092 3.025596 11.106154 1.403782 9.024612 27 C 8.033560 3.778126 9.784110 1.403217 7.808575 28 C 9.876286 4.409581 12.213755 2.425957 9.857696 29 C 9.168172 4.960033 11.019558 2.426841 8.752786 30 C 10.034854 5.219181 12.180250 2.803777 9.738272 31 C 11.263771 6.624105 13.452008 4.232348 10.818156 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664014 3.871289 34 H 2.646797 4.614961 5.108078 6.065510 4.137735 35 H 6.410640 4.871329 5.727623 4.901476 6.527761 36 H 6.153625 5.781523 4.316184 6.398550 6.582317 37 H 7.009714 4.634090 5.932930 5.355599 7.593208 38 H 3.677139 5.671147 5.124485 5.635215 3.138935 39 H 4.687766 7.285968 3.372922 7.434889 4.276761 40 H 5.058225 8.515228 2.162735 9.990026 6.336398 41 H 5.779348 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945171 5.175807 8.213262 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471455 44 H 3.136753 8.480561 6.223363 8.508588 1.081491 45 H 8.948304 2.727845 11.342776 2.165836 9.368861 46 H 7.467784 4.044524 8.888547 2.147345 7.142396 47 H 10.706142 5.068220 13.198768 3.408811 10.746326 48 H 9.523124 5.902198 11.179706 3.409988 8.888000 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708907 5.020590 6.821951 6.255240 7.063174 34 H 7.066281 6.558272 8.293727 7.864123 8.652199 35 H 6.255146 4.669631 7.192830 5.859463 7.028250 36 H 7.706670 6.350821 8.763921 7.593294 8.719443 37 H 6.541370 5.516127 7.632990 6.771000 7.737942 38 H 6.935039 5.329296 7.797761 6.404610 7.571081 39 H 8.812803 7.054085 9.703376 8.131126 9.404821 40 H 11.149473 10.262002 12.389703 11.594126 12.599191 41 H 11.223878 9.516794 12.161594 10.598428 11.881926 42 H 9.152452 8.580857 10.278435 9.771177 10.565859 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583585 8.222366 10.304551 9.046107 10.061680 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382977 3.251866 0.000000 34 H 10.015392 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266357 4.749417 0.000000 36 H 9.998152 2.496823 4.716715 4.527013 1.776029 37 H 9.045568 2.473855 4.854832 4.877627 1.774130 38 H 8.740975 4.034335 2.601022 3.460932 3.492714 39 H 10.555318 4.319345 4.530198 4.581150 3.546232 40 H 13.958039 4.494155 6.149628 4.650795 6.438174 41 H 13.028371 5.806306 6.602088 6.116052 5.556431 42 H 11.840595 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143113 4.667219 5.397810 5.926897 44 H 11.045020 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867851 7.052028 6.736316 46 H 4.596554 5.573831 4.583426 6.086200 3.783272 47 H 2.676188 8.956406 7.685648 9.113517 8.221650 48 H 2.676179 8.048935 6.776267 8.410563 6.060075 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187039 4.508445 5.357776 4.701718 43 H 6.815415 5.592395 6.667605 8.347274 9.354875 44 H 7.266355 8.338939 3.662966 4.661075 7.154619 45 H 8.031783 6.782173 7.433339 9.307401 11.178187 46 H 5.501027 4.869572 4.466225 6.052940 9.516958 47 H 9.758060 8.562470 8.810653 10.753761 13.285689 48 H 7.826468 7.161970 6.521047 8.117806 11.943932 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807100 4.167826 9.291372 0.000000 45 H 11.654813 9.148510 2.249662 10.009566 0.000000 46 H 8.508379 8.075584 4.798840 7.532979 4.298456 47 H 13.207275 11.061232 4.700575 11.198722 2.451503 48 H 10.550652 10.212756 6.348172 9.066552 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011327105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3331 3000. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000414 -0.000003191 -0.000002073 2 9 0.000000320 -0.000002318 -0.000000737 3 9 -0.000000132 0.000001425 -0.000000210 4 8 -0.000000165 0.000001427 0.000000588 5 7 -0.000000125 -0.000001207 0.000003296 6 7 0.000000068 -0.000000273 -0.000001275 7 7 0.000000065 0.000000432 0.000003413 8 7 0.000000199 -0.000001413 0.000005247 9 7 -0.000000357 0.000002419 0.000000009 10 6 0.000000026 0.000000032 0.000000053 11 6 0.000000116 -0.000000390 -0.000001656 12 6 0.000000188 -0.000001491 0.000001274 13 6 -0.000000021 0.000000441 0.000000066 14 6 -0.000000021 0.000001106 -0.000002849 15 6 0.000000253 -0.000000994 -0.000001728 16 6 0.000000046 -0.000000790 -0.000000412 17 6 -0.000000293 0.000001990 0.000000264 18 6 0.000000176 -0.000001180 -0.000001588 19 6 0.000000074 -0.000000469 -0.000000525 20 6 -0.000000307 0.000002341 0.000000277 21 6 -0.000000129 -0.000001488 0.000003735 22 6 0.000000431 -0.000002797 -0.000001848 23 6 -0.000000139 0.000001090 -0.000000116 24 6 0.000000096 -0.000000446 -0.000001185 25 6 -0.000000581 0.000000453 0.000005348 26 6 0.000000142 -0.000001378 -0.000001293 27 6 -0.000000130 0.000001220 -0.000000684 28 6 0.000000112 -0.000000673 -0.000000839 29 6 -0.000000377 0.000001971 -0.000000504 30 6 -0.000000228 0.000001026 -0.000000551 31 6 0.000000094 0.000001905 -0.000000400 32 1 0.000000235 -0.000001349 -0.000002131 33 1 0.000000153 -0.000001471 0.000001431 34 1 0.000000246 -0.000002492 0.000000893 35 1 -0.000000160 0.000002068 -0.000002440 36 1 -0.000000081 0.000001574 -0.000002912 37 1 0.000000066 0.000000727 -0.000004105 38 1 -0.000000283 0.000001584 0.000001813 39 1 -0.000000361 0.000002948 0.000000643 40 1 0.000000216 -0.000001447 -0.000000824 41 1 -0.000000445 0.000003570 0.000000532 42 1 0.000000295 -0.000003046 0.000003384 43 1 0.000000544 -0.000003814 -0.000001993 44 1 -0.000000331 0.000001130 0.000006080 45 1 0.000000399 -0.000002654 -0.000001611 46 1 -0.000000184 0.000001940 -0.000000638 47 1 0.000000242 -0.000001336 -0.000001085 48 1 -0.000000364 0.000003286 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 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 0.000000328 RMS 0.000000048 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= -3.91D-11 DEPred=-1.31D-12 R= 2.99D+01 Trust test= 2.99D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.15352379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34318 0.65682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D107 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 -0.00000 0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.720752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562698 2 9 0 -3.569186 -1.142759 1.731910 3 9 0 -7.010346 -1.112176 -1.438196 4 8 0 -0.873559 0.290266 -1.258485 5 7 0 -2.130709 2.040710 0.730744 6 7 0 1.550275 -1.017725 0.229860 7 7 0 -1.823372 2.743138 -0.382150 8 7 0 -3.484776 3.761558 0.751148 9 7 0 8.660957 0.929684 -1.670673 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438141 0.801591 1.025626 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940736 15 6 0 0.478422 -1.383339 0.866206 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519364 -0.242484 -1.770090 18 6 0 2.652167 -0.968561 1.055226 19 6 0 -5.304170 -1.134879 0.170779 20 6 0 -4.851004 -0.456607 -2.113590 21 6 0 -3.122140 2.659646 1.390299 22 6 0 2.404217 -1.316045 2.361012 23 6 0 -5.722419 -0.899780 -1.130724 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665694 3.762723 -0.326436 26 6 0 5.113810 -0.522488 1.273534 27 6 0 4.033860 -0.212296 -0.863928 28 6 0 6.325763 -0.139218 0.723647 29 6 0 5.240866 0.172603 -1.425712 30 6 0 6.396815 0.211583 -0.633209 31 6 0 7.644688 0.607352 -1.205047 32 1 0 -1.527032 -2.012007 1.020952 33 1 0 -0.380150 1.026613 1.182494 34 1 0 -1.859320 0.401280 1.947616 35 1 0 -0.152186 -2.100520 -1.710750 36 1 0 -1.796842 -2.677965 -1.370246 37 1 0 -0.403923 -3.479715 -0.623559 38 1 0 -1.072261 1.245528 -1.315180 39 1 0 -2.815625 0.095716 -2.522177 40 1 0 -5.989074 -1.482680 0.934838 41 1 0 -5.210880 -0.286119 -3.121963 42 1 0 -3.535530 2.282944 2.315544 43 1 0 3.087328 -1.361057 3.197085 44 1 0 -2.680000 4.529052 -1.089429 45 1 0 5.080900 -0.791513 2.324003 46 1 0 3.135419 -0.243985 -1.469681 47 1 0 7.219378 -0.110135 1.337846 48 1 0 5.294575 0.443820 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075919 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811918 7 N 5.930668 4.755766 6.548540 2.772488 1.351442 8 N 7.156479 5.002133 6.401262 4.786120 2.189802 9 N 9.352683 12.862697 15.805473 9.564818 11.111311 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660115 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959275 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140507 5.872915 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641544 11.141221 5.201010 6.619001 25 C 7.072801 5.396002 6.623945 4.017266 2.090255 26 C 4.702403 8.717182 12.437699 6.551357 7.703743 27 C 4.977178 8.087672 11.095677 4.948839 6.754326 28 C 6.077503 9.996684 13.545184 7.479541 8.732929 29 C 6.294682 9.450808 12.318402 6.117843 7.904445 30 C 6.767070 10.331951 13.496381 7.297637 8.827500 31 C 8.191641 11.723463 14.757410 8.524314 10.067780 32 H 2.767165 2.330547 6.076499 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347231 3.356059 2.059650 35 H 4.384975 4.944199 6.934368 2.537869 5.198580 36 H 4.784385 3.888628 5.443981 3.110520 5.176052 37 H 3.821408 4.585683 7.064963 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475226 6.139361 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186081 6.699460 44 H 8.005962 6.396878 7.120182 4.610761 3.131548 45 H 4.433124 8.677439 12.667092 7.032784 7.909948 46 H 4.909745 7.483963 10.182892 4.049930 6.147667 47 H 6.775522 10.845031 14.532568 8.508636 9.613471 48 H 7.118557 9.938789 12.446150 6.288781 8.243793 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613555 10.717745 12.704470 0.000000 10 C 3.235821 2.974533 4.501509 10.399022 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588006 2.428959 3.609080 10.453622 1.547259 13 C 4.676163 3.424826 4.416698 11.841527 1.535095 14 C 3.026058 5.383570 7.029998 10.099503 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702992 12.939791 2.577683 17 C 5.504729 3.703607 4.731827 12.236997 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444628 19 C 6.855701 5.240296 5.255674 14.236507 3.867899 20 C 6.839809 4.733161 5.278846 13.590110 3.844845 21 C 6.058146 2.198942 1.324472 12.296491 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502414 14.509307 4.332995 24 C 2.454827 6.710392 8.605256 5.395752 5.557499 25 C 6.398167 1.323693 1.353545 11.752706 4.127465 26 C 3.746104 7.844112 9.620894 4.833157 6.830049 27 C 2.830774 6.578288 8.656204 4.833733 5.641955 28 C 4.880664 8.714308 10.557627 3.511189 7.934393 29 C 4.216428 7.589475 9.682776 3.511438 6.933388 30 C 5.073957 8.604841 10.590780 2.591975 7.984588 31 C 6.468516 9.740785 11.732037 1.163403 9.303488 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481116 2.160950 34 H 4.073034 3.303544 3.919835 11.137659 2.194401 35 H 2.799426 5.293304 7.178513 9.319615 2.833969 36 H 4.064471 5.510480 6.986908 11.066659 2.768336 37 H 3.257086 6.387255 7.988586 10.134658 3.502392 38 H 3.793040 1.917694 4.052203 9.744827 1.934180 39 H 5.279634 3.545860 4.959921 11.538305 2.710563 40 H 7.586499 6.078246 5.814402 15.074203 4.730544 41 H 7.581766 5.306428 5.862091 14.000438 4.714285 42 H 6.411700 3.228129 2.153186 12.902540 4.016871 43 H 3.359291 7.332825 8.684258 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912623 4.961054 45 H 4.111195 8.214987 9.827265 5.633539 7.107928 46 H 2.449447 5.890266 8.050058 5.652386 4.881761 47 H 5.847228 9.636954 11.397944 3.494361 8.904536 48 H 4.844671 7.767305 9.924255 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439159 22 C 3.914231 4.585995 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688999 8.337946 6.626004 4.732208 27 C 5.223898 5.877174 7.086936 5.359100 4.123814 28 C 7.366372 7.826527 9.445903 7.698089 5.979929 29 C 6.586787 7.142396 8.357139 6.633830 5.509511 30 C 7.548997 8.030342 9.460030 7.706645 6.310261 31 C 8.923410 9.354754 10.760558 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873558 3.943598 6.408217 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835325 8.594929 6.947802 4.863973 46 H 4.570996 5.313872 6.256698 4.578292 3.716736 47 H 8.305868 8.710991 10.422559 8.681285 6.876334 48 H 7.049163 7.596719 8.616377 6.950450 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827795 4.543887 4.997724 22 C 6.662683 7.301188 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809832 1.470284 9.276088 9.178012 25 C 4.912314 4.342185 7.250772 5.585274 5.076638 26 C 9.127108 9.158261 2.511239 10.494065 10.524945 27 C 8.141649 7.607446 2.482774 9.440370 8.975643 28 C 10.326688 10.156570 3.780616 11.685562 11.535630 29 C 9.463127 8.776818 3.762801 10.745050 10.134838 30 C 10.483377 9.991461 4.273868 11.805610 11.364482 31 C 11.830071 11.210600 5.702421 13.137777 12.573774 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798577 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569161 4.994359 36 H 3.348040 3.009738 5.347771 4.130039 3.849012 37 H 4.528147 4.636828 4.296965 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715223 4.803170 7.102695 4.405634 5.371484 43 H 7.581469 8.341008 2.220580 8.923392 9.593666 44 H 5.798614 4.892381 7.953320 6.368242 5.533441 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392128 6.661561 2.670899 8.643580 8.015160 47 H 11.250887 11.180222 4.655769 12.619485 12.558924 48 H 9.811380 8.868658 4.630109 11.037415 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823621 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632884 7.947033 0.000000 26 C 8.830089 3.025596 11.106154 1.403782 9.024612 27 C 8.033550 3.778126 9.784109 1.403217 7.808566 28 C 9.876281 4.409581 12.213755 2.425957 9.857693 29 C 9.168161 4.960033 11.019557 2.426841 8.752775 30 C 10.034845 5.219181 12.180250 2.803777 9.738264 31 C 11.263761 6.624105 13.452008 4.232348 10.818147 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664009 3.871290 34 H 2.646797 4.614960 5.108078 6.065504 4.137735 35 H 6.410641 4.871329 5.727626 4.901478 6.527761 36 H 6.153626 5.781523 4.316186 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355602 7.593208 38 H 3.677139 5.671149 5.124484 5.635215 3.138936 39 H 4.687767 7.285970 3.372922 7.434890 4.276762 40 H 5.058224 8.515226 2.162735 9.990024 6.336396 41 H 5.779349 9.439993 2.145526 9.850677 5.539500 42 H 1.081145 6.945170 5.175807 8.213256 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471457 44 H 3.136752 8.480563 6.223362 8.508585 1.081491 45 H 8.948306 2.727845 11.342776 2.165836 9.368864 46 H 7.467771 4.044524 8.888546 2.147345 7.142383 47 H 10.706139 5.068221 13.198768 3.408811 10.746325 48 H 9.523109 5.902198 11.179706 3.409988 8.887985 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708904 5.020580 6.821947 6.255229 7.063166 34 H 7.066277 6.558264 8.293722 7.864114 8.652192 35 H 6.255146 4.669634 7.192831 5.859467 7.028253 36 H 7.706670 6.350824 8.763922 7.593297 8.719446 37 H 6.541371 5.516134 7.632992 6.771006 7.737947 38 H 6.935040 5.329291 7.797761 6.404604 7.571078 39 H 8.812805 7.054084 9.703377 8.131125 9.404822 40 H 11.149472 10.262000 12.389701 11.594124 12.599189 41 H 11.223880 9.516795 12.161596 10.598429 11.881927 42 H 9.152448 8.580846 10.278429 9.771165 10.565849 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583585 8.222356 10.304549 9.046096 10.061672 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382968 3.251867 0.000000 34 H 10.015384 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877627 1.774130 38 H 8.740972 4.034335 2.601022 3.460932 3.492713 39 H 10.555318 4.319344 4.530198 4.581150 3.546233 40 H 13.958037 4.494155 6.149627 4.650795 6.438177 41 H 13.028372 5.806305 6.602088 6.116052 5.556434 42 H 11.840584 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667220 5.397809 5.926897 44 H 11.045011 6.969110 4.766343 5.189957 7.122296 45 H 4.580833 6.844875 5.867853 7.052027 6.736314 46 H 4.596554 5.573832 4.583413 6.086190 3.783277 47 H 2.676188 8.956406 7.685645 9.113513 8.221650 48 H 2.676179 8.048936 6.776254 8.410552 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508445 5.357777 4.701718 43 H 6.815415 5.592394 6.667608 8.347275 9.354872 44 H 7.266355 8.338939 3.662966 4.661075 7.154617 45 H 8.031782 6.782171 7.433342 9.307403 11.178186 46 H 5.501031 4.869581 4.466216 6.052939 9.516956 47 H 9.758060 8.562471 8.810655 10.753764 13.285688 48 H 7.826473 7.161978 6.521039 8.117805 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807100 4.167826 9.291375 0.000000 45 H 11.654815 9.148510 2.249663 10.009570 0.000000 46 H 8.508379 8.075572 4.798840 7.532965 4.298456 47 H 13.207277 11.061228 4.700575 11.198723 2.451503 48 H 10.550652 10.212742 6.348172 9.066536 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012535331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000472 -0.000003138 -0.000002099 2 9 0.000000301 -0.000002321 -0.000000773 3 9 -0.000000177 0.000001413 -0.000000224 4 8 -0.000000202 0.000001488 0.000000610 5 7 -0.000000011 -0.000001017 0.000002955 6 7 0.000000051 -0.000000245 -0.000001371 7 7 -0.000000182 0.000000345 0.000003777 8 7 -0.000000090 -0.000001094 0.000005259 9 7 -0.000000239 0.000002446 -0.000000046 10 6 -0.000000036 0.000000081 0.000000089 11 6 0.000000114 -0.000000389 -0.000001669 12 6 0.000000116 -0.000001341 0.000001317 13 6 -0.000000061 0.000000406 0.000000017 14 6 -0.000000027 0.000001102 -0.000002846 15 6 0.000000179 -0.000001060 -0.000001676 16 6 0.000000138 -0.000000769 -0.000000437 17 6 -0.000000239 0.000001987 0.000000358 18 6 0.000000212 -0.000001200 -0.000001457 19 6 0.000000078 -0.000000486 -0.000000489 20 6 -0.000000280 0.000002356 0.000000259 21 6 0.000000121 -0.000001904 0.000003825 22 6 0.000000396 -0.000002817 -0.000001842 23 6 -0.000000126 0.000001095 -0.000000131 24 6 0.000000088 -0.000000442 -0.000001173 25 6 -0.000000217 0.000000254 0.000005129 26 6 0.000000256 -0.000001340 -0.000001270 27 6 -0.000000086 0.000001235 -0.000000769 28 6 0.000000144 -0.000000577 -0.000001123 29 6 -0.000000098 0.000001978 -0.000000392 30 6 -0.000000036 0.000001071 -0.000000604 31 6 -0.000000467 0.000001732 -0.000000146 32 1 0.000000246 -0.000001348 -0.000002139 33 1 0.000000115 -0.000001497 0.000001435 34 1 0.000000273 -0.000002502 0.000000884 35 1 -0.000000155 0.000002069 -0.000002451 36 1 -0.000000076 0.000001576 -0.000002911 37 1 0.000000070 0.000000720 -0.000004105 38 1 -0.000000247 0.000001538 0.000001792 39 1 -0.000000387 0.000002945 0.000000650 40 1 0.000000204 -0.000001455 -0.000000821 41 1 -0.000000450 0.000003571 0.000000533 42 1 0.000000231 -0.000003044 0.000003451 43 1 0.000000531 -0.000003813 -0.000002013 44 1 -0.000000371 0.000001199 0.000006071 45 1 0.000000375 -0.000002642 -0.000001598 46 1 -0.000000222 0.000001921 -0.000000653 47 1 0.000000170 -0.000001335 -0.000001086 48 1 -0.000000403 0.000003248 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000022 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 2.50D-11 DEPred=-2.72D-12 R=-9.19D+00 Trust test=-9.19D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.78744510D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68659 0.31341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 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D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.812203D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714516 2.562698 2 9 0 -3.569187 -1.142760 1.731909 3 9 0 -7.010345 -1.112178 -1.438199 4 8 0 -0.873559 0.290268 -1.258484 5 7 0 -2.130711 2.040710 0.730745 6 7 0 1.550275 -1.017724 0.229860 7 7 0 -1.823373 2.743139 -0.382148 8 7 0 -3.484779 3.761557 0.751150 9 7 0 8.660958 0.929679 -1.670675 10 6 0 -1.561302 -0.209816 -0.138802 11 6 0 -0.886715 -1.562266 0.256173 12 6 0 -1.438143 0.801591 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513700 -0.940736 15 6 0 0.478423 -1.383338 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242483 -1.770090 18 6 0 2.652168 -0.968560 1.055226 19 6 0 -5.304170 -1.134880 0.170777 20 6 0 -4.851004 -0.456607 -2.113591 21 6 0 -3.122142 2.659646 1.390300 22 6 0 2.404217 -1.316043 2.361012 23 6 0 -5.722418 -0.899781 -1.130726 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665696 3.762723 -0.326434 26 6 0 5.113810 -0.522486 1.273534 27 6 0 4.033861 -0.212298 -0.863929 28 6 0 6.325763 -0.139217 0.723646 29 6 0 5.240868 0.172600 -1.425713 30 6 0 6.396816 0.211580 -0.633210 31 6 0 7.644689 0.607349 -1.205048 32 1 0 -1.527031 -2.012006 1.020952 33 1 0 -0.380151 1.026614 1.182496 34 1 0 -1.859322 0.401280 1.947617 35 1 0 -0.152186 -2.100518 -1.710750 36 1 0 -1.796842 -2.677964 -1.370245 37 1 0 -0.403922 -3.479714 -0.623560 38 1 0 -1.072261 1.245530 -1.315178 39 1 0 -2.815624 0.095718 -2.522177 40 1 0 -5.989074 -1.482682 0.934835 41 1 0 -5.210879 -0.286118 -3.121964 42 1 0 -3.535533 2.282942 2.315544 43 1 0 3.087328 -1.361054 3.197085 44 1 0 -2.680002 4.529053 -1.089426 45 1 0 5.080900 -0.791509 2.324004 46 1 0 3.135420 -0.243989 -1.469682 47 1 0 7.219378 -0.110133 1.337846 48 1 0 5.294576 0.443814 -2.474758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075917 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811919 7 N 5.930667 4.755767 6.548541 2.772488 1.351442 8 N 7.156478 5.002134 6.401262 4.786120 2.189802 9 N 9.352683 12.862699 15.805473 9.564819 11.111315 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400983 5.660117 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959274 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140506 5.872915 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641545 11.141222 5.201010 6.619003 25 C 7.072800 5.396002 6.623946 4.017266 2.090255 26 C 4.702403 8.717183 12.437699 6.551356 7.703744 27 C 4.977178 8.087674 11.095677 4.948840 6.754331 28 C 6.077503 9.996686 13.545184 7.479541 8.732931 29 C 6.294682 9.450810 12.318402 6.117844 7.904449 30 C 6.767070 10.331952 13.496381 7.297637 8.827503 31 C 8.191640 11.723464 14.757410 8.524314 10.067784 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944198 6.934367 2.537869 5.198580 36 H 4.784385 3.888627 5.443980 3.110521 5.176052 37 H 3.821409 4.585683 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475226 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113541 6.186080 6.699460 44 H 8.005960 6.396878 7.120182 4.610761 3.131548 45 H 4.433124 8.677440 12.667092 7.032783 7.909948 46 H 4.909745 7.483965 10.182892 4.049932 6.147672 47 H 6.775522 10.845033 14.532568 8.508635 9.613473 48 H 7.118557 9.938790 12.446150 6.288782 8.243799 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961684 2.254286 0.000000 9 N 7.613555 10.717749 12.704476 0.000000 10 C 3.235822 2.974533 4.501509 10.399023 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588007 2.428959 3.609080 10.453626 1.547259 13 C 4.676164 3.424827 4.416698 11.841528 1.535095 14 C 3.026058 5.383570 7.029998 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317761 4.702992 12.939792 2.577683 17 C 5.504729 3.703608 4.731827 12.236997 2.548759 18 C 1.377612 5.989426 7.754262 6.865815 4.444629 19 C 6.855701 5.240297 5.255674 14.236508 3.867899 20 C 6.839809 4.733161 5.278846 13.590109 3.844845 21 C 6.058148 2.198942 1.324472 12.296496 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502414 14.509307 4.332995 24 C 2.454827 6.710394 8.605258 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752711 4.127465 26 C 3.746104 7.844113 9.620896 4.833157 6.830050 27 C 2.830774 6.578292 8.656209 4.833733 5.641956 28 C 4.880664 8.714309 10.557629 3.511189 7.934394 29 C 4.216428 7.589480 9.682782 3.511438 6.933390 30 C 5.073957 8.604844 10.590785 2.591975 7.984589 31 C 6.468516 9.740789 11.732042 1.163403 9.303489 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481120 2.160950 34 H 4.073035 3.303544 3.919835 11.137663 2.194402 35 H 2.799426 5.293304 7.178513 9.319614 2.833969 36 H 4.064471 5.510481 6.986908 11.066658 2.768336 37 H 3.257085 6.387255 7.988586 10.134656 3.502392 38 H 3.793040 1.917694 4.052203 9.744829 1.934180 39 H 5.279634 3.545860 4.959920 11.538305 2.710563 40 H 7.586499 6.078246 5.814403 15.074204 4.730544 41 H 7.581766 5.306428 5.862090 14.000438 4.714285 42 H 6.411702 3.228129 2.153186 12.902545 4.016871 43 H 3.359291 7.332824 8.684258 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912628 4.961054 45 H 4.111195 8.214986 9.827265 5.633539 7.107928 46 H 2.449448 5.890272 8.050064 5.652385 4.881763 47 H 5.847228 9.636955 11.397946 3.494361 8.904537 48 H 4.844671 7.767311 9.924262 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585995 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583403 7.054602 5.333735 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689000 8.337946 6.626003 4.732208 27 C 5.223898 5.877178 7.086937 5.359099 4.123814 28 C 7.366372 7.826528 9.445903 7.698088 5.979929 29 C 6.586787 7.142400 8.357140 6.633829 5.509511 30 C 7.548997 8.030345 9.460030 7.706644 6.310261 31 C 8.923410 9.354757 10.760559 9.011843 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873558 3.943598 6.408217 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835325 8.594929 6.947802 4.863973 46 H 4.570996 5.313877 6.256699 4.578290 3.716736 47 H 8.305868 8.710992 10.422560 8.681285 6.876334 48 H 7.049163 7.596723 8.616378 6.950449 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827796 4.543887 4.997724 22 C 6.662683 7.301188 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178012 25 C 4.912315 4.342185 7.250773 5.585274 5.076637 26 C 9.127109 9.158261 2.511240 10.494066 10.524945 27 C 8.141650 7.607447 2.482774 9.440371 8.975643 28 C 10.326689 10.156570 3.780616 11.685562 11.535630 29 C 9.463128 8.776819 3.762801 10.745050 10.134838 30 C 10.483378 9.991461 4.273868 11.805610 11.364482 31 C 11.830072 11.210600 5.702421 13.137778 12.573774 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169404 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715223 4.803170 7.102697 4.405634 5.371483 43 H 7.581469 8.341008 2.220580 8.923393 9.593666 44 H 5.798614 4.892381 7.953321 6.368242 5.533441 45 H 9.240204 9.540837 2.745885 10.611502 10.883342 46 H 7.392129 6.661561 2.670899 8.643581 8.015160 47 H 11.250888 11.180222 4.655769 12.619486 12.558924 48 H 9.811381 8.868658 4.630109 11.037416 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078044 8.854813 0.000000 24 C 7.823624 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632884 7.947035 0.000000 26 C 8.830091 3.025596 11.106154 1.403782 9.024613 27 C 8.033554 3.778126 9.784109 1.403217 7.808570 28 C 9.876284 4.409581 12.213756 2.425957 9.857695 29 C 9.168166 4.960033 11.019558 2.426841 8.752780 30 C 10.034849 5.219181 12.180250 2.803777 9.738268 31 C 11.263765 6.624105 13.452008 4.232348 10.818151 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664011 3.871289 34 H 2.646797 4.614960 5.108078 6.065506 4.137735 35 H 6.410641 4.871329 5.727624 4.901477 6.527761 36 H 6.153626 5.781523 4.316185 6.398550 6.582317 37 H 7.009714 4.634090 5.932931 5.355600 7.593208 38 H 3.677139 5.671149 5.124484 5.635216 3.138936 39 H 4.687767 7.285969 3.372922 7.434890 4.276762 40 H 5.058224 8.515227 2.162735 9.990025 6.336397 41 H 5.779349 9.439992 2.145526 9.850677 5.539500 42 H 1.081145 6.945170 5.175806 8.213258 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471456 44 H 3.136752 8.480563 6.223362 8.508587 1.081491 45 H 8.948306 2.727845 11.342776 2.165836 9.368864 46 H 7.467776 4.044524 8.888546 2.147345 7.142389 47 H 10.706141 5.068221 13.198768 3.408811 10.746327 48 H 9.523116 5.902198 11.179706 3.409988 8.887992 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708906 5.020584 6.821949 6.255234 7.063169 34 H 7.066279 6.558267 8.293724 7.864117 8.652195 35 H 6.255146 4.669633 7.192831 5.859465 7.028252 36 H 7.706670 6.350823 8.763922 7.593296 8.719445 37 H 6.541370 5.516131 7.632990 6.771004 7.737944 38 H 6.935040 5.329294 7.797762 6.404607 7.571080 39 H 8.812805 7.054085 9.703377 8.131126 9.404822 40 H 11.149472 10.262001 12.389702 11.594125 12.599189 41 H 11.223879 9.516795 12.161595 10.598429 11.881927 42 H 9.152450 8.580851 10.278432 9.771170 10.565853 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583586 8.222360 10.304551 9.046101 10.061676 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382972 3.251867 0.000000 34 H 10.015387 2.606352 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045570 2.473855 4.854832 4.877627 1.774130 38 H 8.740974 4.034335 2.601022 3.460932 3.492714 39 H 10.555318 4.319345 4.530198 4.581150 3.546233 40 H 13.958038 4.494155 6.149628 4.650795 6.438176 41 H 13.028372 5.806305 6.602088 6.116052 5.556433 42 H 11.840589 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667220 5.397809 5.926897 44 H 11.045015 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867853 7.052028 6.736315 46 H 4.596554 5.573832 4.583418 6.086194 3.783275 47 H 2.676188 8.956406 7.685647 9.113515 8.221650 48 H 2.676179 8.048936 6.776259 8.410557 6.060078 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357776 4.701717 43 H 6.815415 5.592394 6.667607 8.347274 9.354873 44 H 7.266355 8.338939 3.662966 4.661075 7.154618 45 H 8.031782 6.782171 7.433342 9.307402 11.178186 46 H 5.501030 4.869577 4.466220 6.052940 9.516957 47 H 9.758060 8.562470 8.810655 10.753763 13.285688 48 H 7.826471 7.161975 6.521042 8.117806 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807100 4.167826 9.291374 0.000000 45 H 11.654815 9.148511 2.249663 10.009570 0.000000 46 H 8.508379 8.075577 4.798840 7.532971 4.298456 47 H 13.207277 11.061230 4.700575 11.198724 2.451503 48 H 10.550652 10.212748 6.348172 9.066543 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011933564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3103 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2424 762. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 1 cycles NFock= 1 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 0.000000526 -0.000003140 -0.000002120 2 9 0.000000311 -0.000002306 -0.000000774 3 9 -0.000000180 0.000001431 -0.000000198 4 8 -0.000000238 0.000001512 0.000000599 5 7 0.000000221 -0.000000852 0.000002501 6 7 0.000000148 -0.000000145 -0.000001429 7 7 -0.000000521 0.000000281 0.000004076 8 7 -0.000000295 -0.000000699 0.000005225 9 7 -0.000000321 0.000002482 0.000000008 10 6 -0.000000028 0.000000135 0.000000129 11 6 0.000000093 -0.000000366 -0.000001707 12 6 0.000000031 -0.000001209 0.000001360 13 6 -0.000000051 0.000000390 -0.000000060 14 6 -0.000000028 0.000001072 -0.000002859 15 6 0.000000115 -0.000001141 -0.000001589 16 6 0.000000149 -0.000000781 -0.000000386 17 6 -0.000000247 0.000001962 0.000000351 18 6 0.000000236 -0.000001226 -0.000001318 19 6 0.000000051 -0.000000463 -0.000000480 20 6 -0.000000279 0.000002338 0.000000284 21 6 0.000000282 -0.000002244 0.000004017 22 6 0.000000404 -0.000002834 -0.000001929 23 6 -0.000000107 0.000001113 -0.000000193 24 6 0.000000111 -0.000000468 -0.000001108 25 6 0.000000147 -0.000000044 0.000004939 26 6 0.000000196 -0.000001396 -0.000001323 27 6 -0.000000172 0.000001228 -0.000000703 28 6 0.000000070 -0.000000674 -0.000000887 29 6 -0.000000293 0.000002024 -0.000000525 30 6 -0.000000126 0.000001037 -0.000000494 31 6 -0.000000038 0.000001832 -0.000000364 32 1 0.000000240 -0.000001354 -0.000002125 33 1 0.000000097 -0.000001530 0.000001431 34 1 0.000000283 -0.000002522 0.000000892 35 1 -0.000000145 0.000002075 -0.000002452 36 1 -0.000000083 0.000001582 -0.000002912 37 1 0.000000067 0.000000717 -0.000004096 38 1 -0.000000229 0.000001511 0.000001796 39 1 -0.000000392 0.000002924 0.000000654 40 1 0.000000198 -0.000001444 -0.000000811 41 1 -0.000000449 0.000003564 0.000000543 42 1 0.000000163 -0.000003035 0.000003559 43 1 0.000000499 -0.000003816 -0.000002057 44 1 -0.000000420 0.000001239 0.000006080 45 1 0.000000387 -0.000002664 -0.000001642 46 1 -0.000000214 0.000001946 -0.000000660 47 1 0.000000213 -0.000001343 -0.000001102 48 1 -0.000000383 0.000003299 -0.000000141 ------------------------------------------------------------------- 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 0.000000376 RMS 0.000000079 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= 4.47D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.34348401D-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: 0.15810 0.84190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 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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 0.000006 0.000004 NO Predicted change in Energy=-7.256353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714526 2.562696 2 9 0 -3.569185 -1.142757 1.731911 3 9 0 -7.010348 -1.112173 -1.438192 4 8 0 -0.873559 0.290263 -1.258488 5 7 0 -2.130705 2.040710 0.730741 6 7 0 1.550274 -1.017726 0.229859 7 7 0 -1.823369 2.743136 -0.382154 8 7 0 -3.484769 3.761560 0.751146 9 7 0 8.660954 0.929694 -1.670669 10 6 0 -1.561302 -0.209819 -0.138804 11 6 0 -0.886716 -1.562269 0.256172 12 6 0 -1.438139 0.801590 1.025624 13 6 0 -3.038211 -0.457605 -0.476236 14 6 0 -0.805314 -2.513704 -0.940737 15 6 0 0.478422 -1.383342 0.866205 16 6 0 -3.968980 -0.907487 0.461859 17 6 0 -3.519366 -0.242486 -1.770089 18 6 0 2.652166 -0.968564 1.055226 19 6 0 -5.304171 -1.134876 0.170782 20 6 0 -4.851006 -0.456607 -2.113588 21 6 0 -3.122133 2.659649 1.390298 22 6 0 2.404216 -1.316051 2.361011 23 6 0 -5.722420 -0.899779 -1.130721 24 6 0 3.948874 -0.565544 0.491437 25 6 0 -2.665689 3.762723 -0.326439 26 6 0 5.113808 -0.522488 1.273535 27 6 0 4.033859 -0.212294 -0.863927 28 6 0 6.325761 -0.139215 0.723648 29 6 0 5.240865 0.172608 -1.425710 30 6 0 6.396813 0.211587 -0.633207 31 6 0 7.644685 0.607360 -1.205044 32 1 0 -1.527033 -2.012008 1.020952 33 1 0 -0.380147 1.026610 1.182491 34 1 0 -1.859318 0.401280 1.947614 35 1 0 -0.152187 -2.100523 -1.710751 36 1 0 -1.796844 -2.677966 -1.370246 37 1 0 -0.403926 -3.479718 -0.623560 38 1 0 -1.072260 1.245524 -1.315183 39 1 0 -2.815626 0.095714 -2.522178 40 1 0 -5.989075 -1.482676 0.934841 41 1 0 -5.210882 -0.286119 -3.121961 42 1 0 -3.535523 2.282948 2.315544 43 1 0 3.087328 -1.361064 3.197084 44 1 0 -2.679994 4.529051 -1.089433 45 1 0 5.080899 -0.791515 2.324004 46 1 0 3.135418 -0.243984 -1.469680 47 1 0 7.219376 -0.110132 1.337848 48 1 0 5.294573 0.443826 -2.474753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611014 4.273457 6.297563 0.000000 5 N 5.075922 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336727 8.722131 3.130651 4.811914 7 N 5.930671 4.755766 6.548540 2.772488 1.351442 8 N 7.156482 5.002135 6.401265 4.786121 2.189802 9 N 9.352683 12.862694 15.805472 9.564816 11.111302 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081854 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260468 9.980077 4.400983 5.660113 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661205 21 C 5.959277 3.843806 6.111073 4.205489 1.342025 22 C 1.711993 6.008937 10.154286 5.140508 5.872915 23 C 7.497788 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641542 11.141221 5.201010 6.618996 25 C 7.072804 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717180 12.437699 6.551356 7.703738 27 C 4.977178 8.087671 11.095678 4.948837 6.754320 28 C 6.077503 9.996682 13.545184 7.479540 8.732923 29 C 6.294682 9.450806 12.318402 6.117841 7.904437 30 C 6.767070 10.331949 13.496381 7.297635 8.827492 31 C 8.191640 11.723460 14.757410 8.524312 10.067771 32 H 2.767164 2.330547 6.076499 3.305045 4.107696 33 H 3.270998 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347230 3.356059 2.059650 35 H 4.384974 4.944200 6.934370 2.537868 5.198579 36 H 4.784384 3.888630 5.443983 3.110519 5.176052 37 H 3.821406 4.585684 7.064963 3.851811 5.940625 38 H 5.208258 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938231 2.570356 2.609896 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866811 3.475229 6.139364 4.881654 2.131617 43 H 2.446111 6.819352 11.113540 6.186083 6.699461 44 H 8.005965 6.396878 7.120183 4.610760 3.131548 45 H 4.433124 8.677437 12.667091 7.032785 7.909944 46 H 4.909745 7.483962 10.182893 4.049928 6.147661 47 H 6.775522 10.845029 14.532567 8.508635 9.613465 48 H 7.118557 9.938786 12.446150 6.288778 8.243785 6 7 8 9 10 6 N 0.000000 7 N 5.089215 0.000000 8 N 6.961679 2.254286 0.000000 9 N 7.613555 10.717736 12.704457 0.000000 10 C 3.235820 2.974532 4.501510 10.399020 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588003 2.428959 3.609080 10.453616 1.547259 13 C 4.676163 3.424826 4.416700 11.841525 1.535095 14 C 3.026060 5.383569 7.029999 10.099505 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702994 12.939789 2.577683 17 C 5.504729 3.703607 4.731829 12.236996 2.548759 18 C 1.377612 5.989423 7.754258 6.865815 4.444628 19 C 6.855701 5.240296 5.255677 14.236506 3.867899 20 C 6.839809 4.733161 5.278849 13.590109 3.844845 21 C 6.058143 2.198942 1.324472 12.296479 3.606687 22 C 2.315172 6.471045 7.940651 7.774611 4.816447 23 C 7.399809 5.388300 5.502416 14.509306 4.332995 24 C 2.454827 6.710388 8.605250 5.395751 5.557498 25 C 6.398164 1.323693 1.353545 11.752695 4.127465 26 C 3.746104 7.844108 9.620888 4.833157 6.830048 27 C 2.830774 6.578282 8.656197 4.833733 5.641953 28 C 4.880664 8.714302 10.557618 3.511189 7.934391 29 C 4.216428 7.589468 9.682766 3.511438 6.933386 30 C 5.073957 8.604834 10.590770 2.591975 7.984586 31 C 6.468516 9.740777 11.732025 1.163403 9.303486 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968728 2.734495 4.159890 9.481108 2.160950 34 H 4.073031 3.303544 3.919835 11.137653 2.194401 35 H 2.799427 5.293303 7.178514 9.319618 2.833969 36 H 4.064472 5.510479 6.986909 11.066662 2.768335 37 H 3.257089 6.387254 7.988587 10.134663 3.502392 38 H 3.793039 1.917693 4.052203 9.744823 1.934180 39 H 5.279635 3.545860 4.959923 11.538305 2.710562 40 H 7.586498 6.078245 5.814405 15.074201 4.730544 41 H 7.581767 5.306428 5.862093 14.000439 4.714285 42 H 6.411697 3.228129 2.153186 12.902528 4.016872 43 H 3.359291 7.332827 8.684259 7.746476 5.836375 44 H 7.099467 2.103222 2.150451 11.912611 4.961054 45 H 4.111195 8.214984 9.827260 5.633538 7.107927 46 H 2.449447 5.890260 8.050051 5.652385 4.881759 47 H 5.847228 9.636948 11.397935 3.494361 8.904535 48 H 4.844671 7.767296 9.924245 3.495017 7.272340 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942848 5.583397 7.054601 5.333737 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688995 8.337945 6.626005 4.732208 27 C 5.223898 5.877170 7.086935 5.359102 4.123814 28 C 7.366372 7.826522 9.445902 7.698090 5.979929 29 C 6.586787 7.142391 8.357138 6.633833 5.509511 30 C 7.548997 8.030336 9.460028 7.706647 6.310261 31 C 8.923410 9.354747 10.760556 9.011846 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133584 35 H 2.167495 4.190904 3.542928 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951717 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408219 5.626190 43 H 4.947976 5.465543 7.199426 5.796791 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835323 8.594928 6.947803 4.863973 46 H 4.570996 5.313868 6.256697 4.578294 3.716736 47 H 8.305868 8.710986 10.422558 8.681287 6.876334 48 H 7.049163 7.596713 8.616375 6.950453 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782011 4.309086 6.827792 4.543889 4.997726 22 C 6.662682 7.301188 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809832 1.470284 9.276088 9.178013 25 C 4.912315 4.342186 7.250769 5.585275 5.076639 26 C 9.127107 9.158261 2.511240 10.494064 10.524945 27 C 8.141648 7.607446 2.482774 9.440370 8.975643 28 C 10.326687 10.156570 3.780616 11.685560 11.535630 29 C 9.463126 8.776818 3.762801 10.745049 10.134838 30 C 10.483375 9.991461 4.273868 11.805609 11.364482 31 C 11.830069 11.210600 5.702420 13.137776 12.573774 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632057 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846260 4.098336 5.569163 4.994360 36 H 3.348041 3.009738 5.347772 4.130041 3.849013 37 H 4.528147 4.636828 4.296966 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803173 7.102692 4.405638 5.371486 43 H 7.581468 8.341008 2.220580 8.923392 9.593666 44 H 5.798615 4.892381 7.953318 6.368243 5.533441 45 H 9.240202 9.540838 2.745885 10.611501 10.883342 46 H 7.392127 6.661561 2.670899 8.643579 8.015161 47 H 11.250886 11.180222 4.655769 12.619484 12.558924 48 H 9.811378 8.868657 4.630109 11.037415 10.191859 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823616 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947028 0.000000 26 C 8.830083 3.025596 11.106153 1.403782 9.024606 27 C 8.033543 3.778126 9.784109 1.403217 7.808559 28 C 9.876273 4.409581 12.213755 2.425957 9.857686 29 C 9.168152 4.960033 11.019557 2.426841 8.752766 30 C 10.034835 5.219181 12.180249 2.803777 9.738255 31 C 11.263750 6.624105 13.452007 4.232348 10.818136 32 H 4.950267 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664004 3.871289 34 H 2.646797 4.614959 5.108078 6.065501 4.137735 35 H 6.410641 4.871328 5.727627 4.901479 6.527761 36 H 6.153627 5.781522 4.316187 6.398552 6.582317 37 H 7.009715 4.634089 5.932932 5.355604 7.593208 38 H 3.677139 5.671151 5.124484 5.635214 3.138935 39 H 4.687768 7.285971 3.372922 7.434891 4.276763 40 H 5.058226 8.515225 2.162735 9.990023 6.336397 41 H 5.779351 9.439993 2.145526 9.850678 5.539501 42 H 1.081145 6.945168 5.175810 8.213250 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471458 44 H 3.136752 8.480564 6.223363 8.508580 1.081491 45 H 8.948300 2.727845 11.342775 2.165836 9.368861 46 H 7.467764 4.044524 8.888546 2.147345 7.142376 47 H 10.706131 5.068221 13.198767 3.408811 10.746318 48 H 9.523100 5.902198 11.179706 3.409988 8.887975 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520847 8.394519 33 H 5.708900 5.020574 6.821942 6.255222 7.063159 34 H 7.066274 6.558260 8.293717 7.864108 8.652186 35 H 6.255147 4.669636 7.192833 5.859469 7.028255 36 H 7.706671 6.350826 8.763924 7.593299 8.719447 37 H 6.541374 5.516137 7.632995 6.771011 7.737951 38 H 6.935039 5.329289 7.797759 6.404601 7.571075 39 H 8.812806 7.054085 9.703378 8.131126 9.404822 40 H 11.149470 10.261999 12.389700 11.594123 12.599187 41 H 11.223880 9.516796 12.161596 10.598430 11.881928 42 H 9.152441 8.580839 10.278420 9.771156 10.565840 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583580 8.222349 10.304542 9.046086 10.061663 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382960 3.251868 0.000000 34 H 10.015378 2.606353 1.778875 0.000000 35 H 8.269195 3.059450 4.266355 4.749416 0.000000 36 H 9.998156 2.496823 4.716714 4.527015 1.776029 37 H 9.045577 2.473855 4.854831 4.877628 1.774130 38 H 8.740968 4.034335 2.601023 3.460932 3.492713 39 H 10.555318 4.319344 4.530199 4.581150 3.546234 40 H 13.958036 4.494154 6.149627 4.650794 6.438179 41 H 13.028373 5.806304 6.602088 6.116052 5.556435 42 H 11.840574 4.914941 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667221 5.397809 5.926896 44 H 11.045000 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867849 7.052024 6.736315 46 H 4.596554 5.573832 4.583407 6.086185 3.783279 47 H 2.676188 8.956406 7.685640 9.113508 8.221652 48 H 2.676179 8.048936 6.776247 8.410547 6.060083 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931222 6.132755 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420181 7.187040 4.508446 5.357778 4.701721 43 H 6.815414 5.592393 6.667610 8.347276 9.354871 44 H 7.266354 8.338939 3.662965 4.661076 7.154618 45 H 8.031783 6.782173 7.433342 9.307404 11.178184 46 H 5.501033 4.869584 4.466213 6.052939 9.516956 47 H 9.758062 8.562474 8.810653 10.753764 13.285686 48 H 7.826475 7.161983 6.521034 8.117805 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485520 7.610394 0.000000 44 H 5.807101 4.167826 9.291377 0.000000 45 H 11.654815 9.148504 2.249663 10.009567 0.000000 46 H 8.508381 8.075565 4.798840 7.532958 4.298456 47 H 13.207278 11.061219 4.700575 11.198715 2.451503 48 H 10.550653 10.212732 6.348172 9.066526 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013301464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2795 2558. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000466 -0.000003136 -0.000002086 2 9 0.000000307 -0.000002324 -0.000000765 3 9 -0.000000164 0.000001414 -0.000000219 4 8 -0.000000202 0.000001494 0.000000606 5 7 0.000000049 -0.000001007 0.000002863 6 7 0.000000091 -0.000000232 -0.000001375 7 7 -0.000000231 0.000000369 0.000003828 8 7 -0.000000108 -0.000001056 0.000005231 9 7 -0.000000291 0.000002425 -0.000000022 10 6 -0.000000022 0.000000092 0.000000083 11 6 0.000000120 -0.000000395 -0.000001677 12 6 0.000000096 -0.000001334 0.000001319 13 6 -0.000000051 0.000000415 0.000000011 14 6 -0.000000025 0.000001097 -0.000002854 15 6 0.000000184 -0.000001069 -0.000001659 16 6 0.000000127 -0.000000770 -0.000000416 17 6 -0.000000257 0.000001990 0.000000336 18 6 0.000000215 -0.000001204 -0.000001449 19 6 0.000000067 -0.000000487 -0.000000499 20 6 -0.000000280 0.000002352 0.000000268 21 6 0.000000105 -0.000001943 0.000003873 22 6 0.000000399 -0.000002808 -0.000001872 23 6 -0.000000129 0.000001096 -0.000000138 24 6 0.000000087 -0.000000446 -0.000001161 25 6 -0.000000171 0.000000224 0.000005106 26 6 0.000000210 -0.000001347 -0.000001275 27 6 -0.000000137 0.000001216 -0.000000729 28 6 0.000000105 -0.000000625 -0.000000963 29 6 -0.000000244 0.000001971 -0.000000468 30 6 -0.000000102 0.000001047 -0.000000555 31 6 -0.000000164 0.000001833 -0.000000289 32 1 0.000000241 -0.000001352 -0.000002131 33 1 0.000000127 -0.000001502 0.000001435 34 1 0.000000272 -0.000002511 0.000000881 35 1 -0.000000157 0.000002071 -0.000002444 36 1 -0.000000081 0.000001576 -0.000002911 37 1 0.000000070 0.000000721 -0.000004101 38 1 -0.000000256 0.000001528 0.000001815 39 1 -0.000000381 0.000002946 0.000000649 40 1 0.000000207 -0.000001454 -0.000000821 41 1 -0.000000450 0.000003570 0.000000534 42 1 0.000000223 -0.000003038 0.000003458 43 1 0.000000528 -0.000003811 -0.000002021 44 1 -0.000000381 0.000001193 0.000006086 45 1 0.000000376 -0.000002644 -0.000001616 46 1 -0.000000207 0.000001927 -0.000000651 47 1 0.000000205 -0.000001335 -0.000001086 48 1 -0.000000388 0.000003263 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000011 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= 2.73D-11 DEPred=-7.26D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.95420608D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93608 0.06392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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1.01961 D60 -3.11781 -0.00000 -0.00000 -0.00000 -0.00000 -3.11781 D61 1.06214 -0.00000 -0.00000 -0.00000 -0.00000 1.06214 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92771 -0.00000 -0.00000 -0.00000 -0.00000 1.92770 D64 -1.24522 -0.00000 -0.00000 -0.00000 -0.00000 -1.24522 D65 -2.17223 -0.00000 -0.00000 -0.00000 -0.00000 -2.17223 D66 0.93803 -0.00000 -0.00000 -0.00000 -0.00000 0.93803 D67 -0.11001 -0.00000 -0.00000 -0.00000 -0.00000 -0.11002 D68 3.00025 -0.00000 -0.00000 -0.00000 -0.00000 3.00024 D69 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 -0.00000 -0.00000 -0.00000 -0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13895 -0.00000 -0.00000 0.00000 0.00000 3.13895 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11816 0.00000 0.00000 0.00000 0.00000 -3.11816 D90 0.02378 -0.00000 0.00000 0.00000 0.00000 0.02378 D91 0.02252 -0.00000 -0.00000 0.00000 0.00000 0.02252 D92 -3.11873 -0.00000 -0.00000 0.00000 0.00000 -3.11873 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00000 -0.00000 -0.00000 0.00233 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D108 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.605592D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562698 2 9 0 -3.569187 -1.142760 1.731910 3 9 0 -7.010345 -1.112177 -1.438198 4 8 0 -0.873559 0.290266 -1.258484 5 7 0 -2.130709 2.040710 0.730744 6 7 0 1.550275 -1.017725 0.229860 7 7 0 -1.823371 2.743138 -0.382150 8 7 0 -3.484775 3.761559 0.751148 9 7 0 8.660956 0.929685 -1.670673 10 6 0 -1.561302 -0.209817 -0.138802 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438142 0.801591 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940735 15 6 0 0.478422 -1.383339 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242484 -1.770089 18 6 0 2.652167 -0.968561 1.055227 19 6 0 -5.304171 -1.134880 0.170778 20 6 0 -4.851004 -0.456607 -2.113590 21 6 0 -3.122140 2.659647 1.390299 22 6 0 2.404217 -1.316045 2.361012 23 6 0 -5.722418 -0.899781 -1.130725 24 6 0 3.948875 -0.565543 0.491436 25 6 0 -2.665693 3.762723 -0.326436 26 6 0 5.113810 -0.522487 1.273534 27 6 0 4.033860 -0.212296 -0.863928 28 6 0 6.325763 -0.139217 0.723646 29 6 0 5.240866 0.172603 -1.425712 30 6 0 6.396815 0.211583 -0.633210 31 6 0 7.644687 0.607353 -1.205048 32 1 0 -1.527032 -2.012007 1.020953 33 1 0 -0.380150 1.026612 1.182496 34 1 0 -1.859322 0.401280 1.947616 35 1 0 -0.152187 -2.100520 -1.710750 36 1 0 -1.796843 -2.677965 -1.370245 37 1 0 -0.403923 -3.479715 -0.623559 38 1 0 -1.072260 1.245528 -1.315179 39 1 0 -2.815624 0.095717 -2.522177 40 1 0 -5.989074 -1.482681 0.934837 41 1 0 -5.210879 -0.286118 -3.121963 42 1 0 -3.535531 2.282944 2.315544 43 1 0 3.087329 -1.361057 3.197085 44 1 0 -2.679998 4.529052 -1.089429 45 1 0 5.080901 -0.791513 2.324003 46 1 0 3.135419 -0.243985 -1.469681 47 1 0 7.219378 -0.110134 1.337846 48 1 0 5.294574 0.443820 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075919 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130651 4.811918 7 N 5.930668 4.755767 6.548541 2.772488 1.351442 8 N 7.156480 5.002135 6.401263 4.786120 2.189802 9 N 9.352683 12.862698 15.805472 9.564817 11.111311 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081852 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959276 3.843806 6.111071 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140506 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641545 11.141221 5.201009 6.619001 25 C 7.072801 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717183 12.437699 6.551356 7.703743 27 C 4.977178 8.087673 11.095677 4.948838 6.754326 28 C 6.077503 9.996685 13.545184 7.479540 8.732929 29 C 6.294682 9.450808 12.318401 6.117843 7.904445 30 C 6.767070 10.331951 13.496381 7.297636 8.827499 31 C 8.191640 11.723463 14.757409 8.524313 10.067779 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416335 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944198 6.934367 2.537869 5.198579 36 H 4.784385 3.888627 5.443980 3.110521 5.176052 37 H 3.821408 4.585682 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866811 3.475228 6.139361 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186081 6.699461 44 H 8.005962 6.396879 7.120184 4.610760 3.131548 45 H 4.433124 8.677440 12.667092 7.032784 7.909948 46 H 4.909745 7.483964 10.182892 4.049929 6.147667 47 H 6.775522 10.845032 14.532568 8.508635 9.613471 48 H 7.118557 9.938789 12.446149 6.288780 8.243793 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613555 10.717744 12.704469 0.000000 10 C 3.235821 2.974532 4.501509 10.399022 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453623 1.547259 13 C 4.676163 3.424827 4.416699 11.841526 1.535095 14 C 3.026058 5.383570 7.029998 10.099502 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939790 2.577683 17 C 5.504728 3.703607 4.731828 12.236996 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444628 19 C 6.855701 5.240297 5.255676 14.236507 3.867899 20 C 6.839809 4.733161 5.278847 13.590108 3.844845 21 C 6.058146 2.198941 1.324473 12.296490 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502415 14.509306 4.332995 24 C 2.454826 6.710392 8.605256 5.395751 5.557499 25 C 6.398166 1.323693 1.353545 11.752704 4.127464 26 C 3.746104 7.844111 9.620894 4.833157 6.830049 27 C 2.830774 6.578287 8.656204 4.833733 5.641955 28 C 4.880664 8.714307 10.557626 3.511189 7.934393 29 C 4.216428 7.589474 9.682775 3.511438 6.933388 30 C 5.073957 8.604840 10.590779 2.591975 7.984588 31 C 6.468516 9.740784 11.732035 1.163403 9.303488 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481117 2.160950 34 H 4.073034 3.303544 3.919835 11.137660 2.194401 35 H 2.799426 5.293303 7.178513 9.319615 2.833969 36 H 4.064471 5.510480 6.986908 11.066659 2.768336 37 H 3.257086 6.387254 7.988587 10.134658 3.502392 38 H 3.793039 1.917693 4.052203 9.744826 1.934180 39 H 5.279634 3.545860 4.959921 11.538304 2.710563 40 H 7.586499 6.078247 5.814405 15.074203 4.730544 41 H 7.581766 5.306428 5.862091 14.000437 4.714285 42 H 6.411701 3.228129 2.153186 12.902540 4.016871 43 H 3.359291 7.332824 8.684259 7.746476 5.836374 44 H 7.099469 2.103222 2.150451 11.912620 4.961054 45 H 4.111195 8.214986 9.827265 5.633539 7.107928 46 H 2.449447 5.890266 8.050058 5.652385 4.881761 47 H 5.847228 9.636953 11.397943 3.494361 8.904536 48 H 4.844671 7.767304 9.924254 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914968 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688999 8.337946 6.626004 4.732208 27 C 5.223898 5.877175 7.086936 5.359100 4.123814 28 C 7.366372 7.826527 9.445903 7.698088 5.979929 29 C 6.586787 7.142397 8.357139 6.633830 5.509511 30 C 7.548997 8.030342 9.460029 7.706645 6.310261 31 C 8.923410 9.354754 10.760558 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835326 8.594929 6.947802 4.863973 46 H 4.570996 5.313873 6.256697 4.578292 3.716736 47 H 8.305868 8.710991 10.422559 8.681285 6.876334 48 H 7.049163 7.596719 8.616376 6.950450 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309084 6.827795 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276089 9.178012 25 C 4.912316 4.342186 7.250771 5.585275 5.076638 26 C 9.127109 9.158260 2.511240 10.494065 10.524945 27 C 8.141649 7.607446 2.482774 9.440370 8.975642 28 C 10.326689 10.156569 3.780616 11.685562 11.535630 29 C 9.463127 8.776817 3.762801 10.745049 10.134837 30 C 10.483377 9.991460 4.273868 11.805610 11.364481 31 C 11.830071 11.210599 5.702421 13.137777 12.573773 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102696 4.405636 5.371484 43 H 7.581470 8.341008 2.220580 8.923393 9.593666 44 H 5.798616 4.892381 7.953319 6.368244 5.533441 45 H 9.240204 9.540837 2.745885 10.611502 10.883342 46 H 7.392128 6.661560 2.670899 8.643579 8.015159 47 H 11.250888 11.180221 4.655769 12.619485 12.558924 48 H 9.811379 8.868657 4.630109 11.037415 10.191858 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823622 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632885 7.947032 0.000000 26 C 8.830089 3.025597 11.106154 1.403782 9.024611 27 C 8.033550 3.778126 9.784109 1.403217 7.808565 28 C 9.876281 4.409582 12.213755 2.425957 9.857692 29 C 9.168160 4.960033 11.019557 2.426841 8.752773 30 C 10.034844 5.219181 12.180249 2.803777 9.738263 31 C 11.263760 6.624105 13.452007 4.232348 10.818145 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664010 3.871289 34 H 2.646797 4.614961 5.108078 6.065506 4.137735 35 H 6.410641 4.871329 5.727625 4.901478 6.527761 36 H 6.153626 5.781523 4.316185 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355601 7.593208 38 H 3.677139 5.671149 5.124485 5.635214 3.138935 39 H 4.687767 7.285969 3.372922 7.434890 4.276762 40 H 5.058225 8.515227 2.162735 9.990024 6.336398 41 H 5.779349 9.439992 2.145526 9.850677 5.539501 42 H 1.081145 6.945171 5.175808 8.213256 3.150622 43 H 7.614987 1.080595 9.826208 2.948837 8.471457 44 H 3.136753 8.480563 6.223364 8.508584 1.081491 45 H 8.948306 2.727845 11.342776 2.165836 9.368864 46 H 7.467771 4.044524 8.888545 2.147345 7.142382 47 H 10.706139 5.068221 13.198768 3.408811 10.746324 48 H 9.523109 5.902198 11.179705 3.409988 8.887983 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708905 5.020581 6.821948 6.255230 7.063166 34 H 7.066279 6.558265 8.293723 7.864115 8.652193 35 H 6.255146 4.669634 7.192831 5.859467 7.028252 36 H 7.706670 6.350824 8.763922 7.593297 8.719445 37 H 6.541371 5.516133 7.632991 6.771006 7.737946 38 H 6.935040 5.329291 7.797760 6.404604 7.571077 39 H 8.812804 7.054084 9.703377 8.131124 9.404821 40 H 11.149472 10.262000 12.389702 11.594124 12.599189 41 H 11.223879 9.516794 12.161595 10.598428 11.881926 42 H 9.152449 8.580847 10.278429 9.771165 10.565849 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583584 8.222354 10.304547 9.046094 10.061670 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382969 3.251867 0.000000 34 H 10.015385 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877628 1.774130 38 H 8.740971 4.034335 2.601023 3.460932 3.492713 39 H 10.555317 4.319345 4.530198 4.581150 3.546233 40 H 13.958037 4.494155 6.149627 4.650795 6.438176 41 H 13.028371 5.806305 6.602088 6.116052 5.556433 42 H 11.840585 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667220 5.397810 5.926897 44 H 11.045008 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867853 7.052029 6.736315 46 H 4.596554 5.573832 4.583414 6.086191 3.783277 47 H 2.676188 8.956406 7.685646 9.113514 8.221650 48 H 2.676179 8.048936 6.776255 8.410553 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508445 5.357776 4.701719 43 H 6.815414 5.592394 6.667607 8.347275 9.354873 44 H 7.266355 8.338939 3.662965 4.661075 7.154619 45 H 8.031782 6.782171 7.433342 9.307403 11.178186 46 H 5.501031 4.869580 4.466216 6.052938 9.516956 47 H 9.758060 8.562470 8.810654 10.753763 13.285688 48 H 7.826472 7.161978 6.521038 8.117804 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654815 9.148511 2.249663 10.009569 0.000000 46 H 8.508378 8.075572 4.798840 7.532964 4.298456 47 H 13.207276 11.061228 4.700575 11.198721 2.451503 48 H 10.550651 10.212742 6.348172 9.066534 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012313203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000003154 -0.000002113 2 9 0.000000310 -0.000002318 -0.000000753 3 9 -0.000000163 0.000001418 -0.000000215 4 8 -0.000000197 0.000001475 0.000000589 5 7 -0.000000019 -0.000001039 0.000003005 6 7 0.000000081 -0.000000246 -0.000001351 7 7 -0.000000144 0.000000358 0.000003709 8 7 -0.000000016 -0.000001152 0.000005263 9 7 -0.000000313 0.000002425 -0.000000012 10 6 -0.000000015 0.000000050 0.000000104 11 6 0.000000098 -0.000000369 -0.000001670 12 6 0.000000115 -0.000001373 0.000001310 13 6 -0.000000059 0.000000423 -0.000000009 14 6 -0.000000020 0.000001094 -0.000002860 15 6 0.000000196 -0.000001059 -0.000001658 16 6 0.000000102 -0.000000777 -0.000000430 17 6 -0.000000238 0.000001985 0.000000356 18 6 0.000000190 -0.000001193 -0.000001480 19 6 0.000000086 -0.000000480 -0.000000491 20 6 -0.000000297 0.000002347 0.000000267 21 6 0.000000060 -0.000001847 0.000003834 22 6 0.000000421 -0.000002812 -0.000001855 23 6 -0.000000131 0.000001098 -0.000000136 24 6 0.000000106 -0.000000445 -0.000001166 25 6 -0.000000289 0.000000289 0.000005157 26 6 0.000000196 -0.000001352 -0.000001293 27 6 -0.000000126 0.000001220 -0.000000734 28 6 0.000000100 -0.000000634 -0.000000935 29 6 -0.000000272 0.000001963 -0.000000464 30 6 -0.000000131 0.000001047 -0.000000558 31 6 -0.000000116 0.000001843 -0.000000311 32 1 0.000000248 -0.000001352 -0.000002133 33 1 0.000000129 -0.000001490 0.000001433 34 1 0.000000269 -0.000002497 0.000000876 35 1 -0.000000158 0.000002071 -0.000002440 36 1 -0.000000077 0.000001576 -0.000002910 37 1 0.000000068 0.000000723 -0.000004103 38 1 -0.000000254 0.000001555 0.000001798 39 1 -0.000000375 0.000002943 0.000000646 40 1 0.000000205 -0.000001451 -0.000000824 41 1 -0.000000453 0.000003570 0.000000528 42 1 0.000000247 -0.000003026 0.000003427 43 1 0.000000540 -0.000003812 -0.000002010 44 1 -0.000000368 0.000001179 0.000006081 45 1 0.000000382 -0.000002645 -0.000001606 46 1 -0.000000197 0.000001928 -0.000000644 47 1 0.000000212 -0.000001329 -0.000001088 48 1 -0.000000379 0.000003270 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000011 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 Trust test= 0.00D+00 RLast= 8.62D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.36112782D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930375D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 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A59 2.25474 0.00000 0.00000 0.00000 0.00000 2.25474 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 0.00000 0.00000 0.00000 0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10214 -0.00000 0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 -0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.767798D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714529 2.562694 2 9 0 -3.569185 -1.142756 1.731911 3 9 0 -7.010349 -1.112171 -1.438190 4 8 0 -0.873560 0.290262 -1.258489 5 7 0 -2.130704 2.040709 0.730741 6 7 0 1.550274 -1.017727 0.229859 7 7 0 -1.823369 2.743136 -0.382154 8 7 0 -3.484767 3.761560 0.751148 9 7 0 8.660954 0.929696 -1.670667 10 6 0 -1.561302 -0.209819 -0.138805 11 6 0 -0.886716 -1.562270 0.256170 12 6 0 -1.438138 0.801589 1.025623 13 6 0 -3.038211 -0.457605 -0.476237 14 6 0 -0.805314 -2.513704 -0.940739 15 6 0 0.478422 -1.383344 0.866204 16 6 0 -3.968980 -0.907486 0.461860 17 6 0 -3.519366 -0.242485 -1.770089 18 6 0 2.652166 -0.968565 1.055226 19 6 0 -5.304171 -1.134875 0.170783 20 6 0 -4.851007 -0.456607 -2.113587 21 6 0 -3.122131 2.659649 1.390299 22 6 0 2.404216 -1.316053 2.361010 23 6 0 -5.722421 -0.899777 -1.130720 24 6 0 3.948874 -0.565544 0.491437 25 6 0 -2.665688 3.762722 -0.326438 26 6 0 5.113807 -0.522482 1.273537 27 6 0 4.033860 -0.212299 -0.863928 28 6 0 6.325759 -0.139209 0.723651 29 6 0 5.240866 0.172603 -1.425710 30 6 0 6.396813 0.211588 -0.633206 31 6 0 7.644685 0.607362 -1.205042 32 1 0 -1.527033 -2.012009 1.020950 33 1 0 -0.380146 1.026609 1.182490 34 1 0 -1.859316 0.401280 1.947614 35 1 0 -0.152187 -2.100523 -1.710753 36 1 0 -1.796844 -2.677966 -1.370249 37 1 0 -0.403927 -3.479719 -0.623562 38 1 0 -1.072261 1.245524 -1.315184 39 1 0 -2.815627 0.095713 -2.522178 40 1 0 -5.989074 -1.482674 0.934843 41 1 0 -5.210884 -0.286119 -3.121960 42 1 0 -3.535519 2.282948 2.315546 43 1 0 3.087327 -1.361068 3.197082 44 1 0 -2.679995 4.529050 -1.089432 45 1 0 5.080896 -0.791505 2.324007 46 1 0 3.135420 -0.243993 -1.469682 47 1 0 7.219373 -0.110121 1.337852 48 1 0 5.294575 0.443818 -2.474755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611015 4.273457 6.297563 0.000000 5 N 5.075922 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336727 8.722131 3.130652 4.811913 7 N 5.930672 4.755765 6.548539 2.772488 1.351442 8 N 7.156482 5.002134 6.401265 4.786121 2.189802 9 N 9.352683 12.862693 15.805474 9.564816 11.111300 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672597 2.969963 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916172 4.081855 6.380769 2.822738 5.029233 15 C 1.749953 4.146136 7.839990 3.023761 4.306974 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259413 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260467 9.980077 4.400984 5.660112 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661206 21 C 5.959277 3.843805 6.111073 4.205490 1.342025 22 C 1.711993 6.008936 10.154286 5.140509 5.872915 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641541 11.141222 5.201010 6.618994 25 C 7.072805 5.396001 6.623946 4.017266 2.090255 26 C 4.702403 8.717177 12.437698 6.551356 7.703734 27 C 4.977178 8.087671 11.095679 4.948839 6.754322 28 C 6.077503 9.996680 13.545183 7.479540 8.732919 29 C 6.294682 9.450806 12.318403 6.117843 7.904438 30 C 6.767070 10.331947 13.496382 7.297636 8.827490 31 C 8.191640 11.723459 14.757411 8.524312 10.067769 32 H 2.767164 2.330547 6.076498 3.305045 4.107696 33 H 3.270999 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347231 3.356059 2.059650 35 H 4.384974 4.944201 6.934372 2.537868 5.198579 36 H 4.784383 3.888632 5.443984 3.110518 5.176052 37 H 3.821406 4.585685 7.064964 3.851810 5.940625 38 H 5.208260 4.606876 6.390207 0.977354 2.436890 39 H 6.469724 4.494322 4.497744 2.325164 3.851443 40 H 6.938230 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866811 3.475228 6.139365 4.881654 2.131617 43 H 2.446111 6.819350 11.113540 6.186084 6.699461 44 H 8.005966 6.396877 7.120181 4.610760 3.131548 45 H 4.433124 8.677434 12.667090 7.032783 7.909937 46 H 4.909745 7.483963 10.182895 4.049932 6.147666 47 H 6.775522 10.845026 14.532567 8.508634 9.613459 48 H 7.118557 9.938787 12.446153 6.288781 8.243788 6 7 8 9 10 6 N 0.000000 7 N 5.089215 0.000000 8 N 6.961678 2.254286 0.000000 9 N 7.613555 10.717735 12.704455 0.000000 10 C 3.235820 2.974532 4.501510 10.399019 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588002 2.428959 3.609080 10.453614 1.547259 13 C 4.676163 3.424826 4.416700 11.841525 1.535095 14 C 3.026060 5.383569 7.029999 10.099506 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525227 4.317759 4.702993 12.939789 2.577683 17 C 5.504729 3.703607 4.731830 12.236997 2.548759 18 C 1.377612 5.989423 7.754256 6.865815 4.444628 19 C 6.855701 5.240295 5.255676 14.236506 3.867899 20 C 6.839810 4.733160 5.278850 13.590111 3.844845 21 C 6.058141 2.198942 1.324472 12.296477 3.606688 22 C 2.315172 6.471046 7.940651 7.774611 4.816447 23 C 7.399809 5.388299 5.502417 14.509307 4.332995 24 C 2.454827 6.710388 8.605248 5.395751 5.557498 25 C 6.398163 1.323693 1.353545 11.752694 4.127465 26 C 3.746104 7.844104 9.620882 4.833157 6.830047 27 C 2.830774 6.578285 8.656199 4.833733 5.641954 28 C 4.880664 8.714299 10.557612 3.511189 7.934390 29 C 4.216428 7.589470 9.682768 3.511438 6.933387 30 C 5.073957 8.604833 10.590768 2.591975 7.984586 31 C 6.468516 9.740776 11.732023 1.163403 9.303486 32 H 3.329300 4.966681 6.102427 10.940453 2.143384 33 H 2.968726 2.734496 4.159890 9.481106 2.160950 34 H 4.073029 3.303544 3.919835 11.137650 2.194401 35 H 2.799428 5.293303 7.178514 9.319619 2.833970 36 H 4.064473 5.510479 6.986910 11.066662 2.768335 37 H 3.257089 6.387254 7.988587 10.134664 3.502392 38 H 3.793039 1.917694 4.052204 9.744823 1.934180 39 H 5.279635 3.545860 4.959924 11.538306 2.710562 40 H 7.586498 6.078244 5.814404 15.074201 4.730544 41 H 7.581767 5.306428 5.862094 14.000441 4.714285 42 H 6.411695 3.228129 2.153186 12.902524 4.016872 43 H 3.359291 7.332828 8.684258 7.746476 5.836375 44 H 7.099467 2.103222 2.150451 11.912611 4.961053 45 H 4.111195 8.214978 9.827251 5.633539 7.107925 46 H 2.449447 5.890267 8.050057 5.652386 4.881762 47 H 5.847228 9.636943 11.397927 3.494361 8.904533 48 H 4.844671 7.767301 9.924249 3.495017 7.272341 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638353 1.397083 3.634878 4.922794 18 C 3.676229 4.457007 5.914968 4.280829 2.221021 19 C 4.438904 4.407591 2.451919 4.834911 5.829556 20 C 4.749089 4.804724 2.442775 4.687735 6.175824 21 C 4.909982 2.534010 3.634318 6.129026 5.439158 22 C 3.914231 4.585995 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942848 5.583395 7.054601 5.333737 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688991 8.337944 6.626007 4.732208 27 C 5.223898 5.877170 7.086936 5.359101 4.123814 28 C 7.366372 7.826518 9.445901 7.698092 5.979929 29 C 6.586787 7.142391 8.357139 6.633832 5.509511 30 C 7.548997 8.030335 9.460028 7.706648 6.310261 31 C 8.923410 9.354746 10.760557 9.011847 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133583 35 H 2.167495 4.190904 3.542929 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751535 39 H 3.766806 3.870740 2.131098 3.653952 4.951717 40 H 5.147911 5.092850 3.427756 5.608226 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943601 6.408220 5.626189 43 H 4.947976 5.465543 7.199426 5.796791 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835317 8.594926 6.947806 4.863973 46 H 4.570996 5.313871 6.256699 4.578292 3.716736 47 H 8.305868 8.710981 10.422557 8.681289 6.876334 48 H 7.049163 7.596714 8.616377 6.950452 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782011 4.309087 6.827790 4.543889 4.997728 22 C 6.662681 7.301188 1.373790 8.015557 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809832 1.470284 9.276087 9.178013 25 C 4.912314 4.342186 7.250769 5.585273 5.076638 26 C 9.127105 9.158260 2.511240 10.494063 10.524945 27 C 8.141648 7.607448 2.482774 9.440371 8.975645 28 C 10.326685 10.156569 3.780616 11.685559 11.535630 29 C 9.463127 8.776820 3.762801 10.745050 10.134840 30 C 10.483375 9.991462 4.273868 11.805609 11.364483 31 C 11.830069 11.210601 5.702421 13.137776 12.573775 32 H 2.737820 3.858821 4.307628 3.969751 4.826324 33 H 4.140020 4.492553 3.632056 5.471891 5.749144 34 H 2.893270 4.122076 4.798573 4.169403 5.116594 35 H 4.550987 3.846260 4.098337 5.569164 4.994361 36 H 3.348043 3.009737 5.347772 4.130042 3.849013 37 H 4.528148 4.636827 4.296967 5.490143 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620217 3.867717 2.148203 40 H 2.152983 3.867064 8.657357 1.083441 3.411882 41 H 3.843460 2.165800 8.929847 3.401653 1.084155 42 H 3.715227 4.803174 7.102689 4.405638 5.371488 43 H 7.581468 8.341008 2.220580 8.923391 9.593666 44 H 5.798613 4.892381 7.953318 6.368241 5.533441 45 H 9.240200 9.540836 2.745885 10.611499 10.883341 46 H 7.392129 6.661564 2.670899 8.643581 8.015163 47 H 11.250884 11.180221 4.655769 12.619482 12.558924 48 H 9.811380 8.868660 4.630109 11.037416 10.191862 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078047 8.854812 0.000000 24 C 7.823613 2.538609 9.812087 0.000000 25 C 2.091004 7.662915 5.632884 7.947027 0.000000 26 C 8.830077 3.025596 11.106153 1.403782 9.024602 27 C 8.033544 3.778126 9.784111 1.403217 7.808562 28 C 9.876267 4.409581 12.213754 2.425957 9.857682 29 C 9.168152 4.960033 11.019559 2.426841 8.752768 30 C 10.034833 5.219181 12.180250 2.803777 9.738254 31 C 11.263748 6.624105 13.452008 4.232348 10.818135 32 H 4.950267 4.211275 4.844380 5.688427 6.038171 33 H 3.198200 3.824872 6.132031 4.664002 3.871290 34 H 2.646797 4.614958 5.108078 6.065498 4.137734 35 H 6.410642 4.871328 5.727629 4.901480 6.527761 36 H 6.153628 5.781522 4.316188 6.398553 6.582317 37 H 7.009715 4.634089 5.932933 5.355605 7.593208 38 H 3.677140 5.671152 5.124484 5.635214 3.138936 39 H 4.687770 7.285971 3.372922 7.434891 4.276764 40 H 5.058225 8.515224 2.162735 9.990022 6.336396 41 H 5.779353 9.439993 2.145526 9.850679 5.539501 42 H 1.081145 6.945166 5.175811 8.213246 3.150622 43 H 7.614985 1.080595 9.826206 2.948837 8.471459 44 H 3.136752 8.480565 6.223362 8.508580 1.081491 45 H 8.948292 2.727845 11.342774 2.165836 9.368854 46 H 7.467769 4.044524 8.888549 2.147345 7.142383 47 H 10.706123 5.068221 13.198766 3.408811 10.746312 48 H 9.523103 5.902198 11.179708 3.409988 8.887980 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708895 5.020574 6.821937 6.255222 7.063156 34 H 7.066269 6.558259 8.293713 7.864108 8.652184 35 H 6.255149 4.669635 7.192834 5.859469 7.028255 36 H 7.706673 6.350826 8.763925 7.593299 8.719448 37 H 6.541377 5.516136 7.632998 6.771010 7.737952 38 H 6.935038 5.329291 7.797758 6.404603 7.571075 39 H 8.812805 7.054087 9.703378 8.131128 9.404823 40 H 11.149469 10.262000 12.389698 11.594124 12.599187 41 H 11.223881 9.516798 12.161597 10.598432 11.881929 42 H 9.152435 8.580840 10.278414 9.771156 10.565836 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583576 8.222353 10.304539 9.046090 10.061663 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382958 3.251868 0.000000 34 H 10.015376 2.606354 1.778875 0.000000 35 H 8.269196 3.059450 4.266354 4.749416 0.000000 36 H 9.998157 2.496823 4.716713 4.527015 1.776029 37 H 9.045579 2.473855 4.854831 4.877628 1.774130 38 H 8.740968 4.034335 2.601023 3.460933 3.492713 39 H 10.555320 4.319343 4.530199 4.581150 3.546234 40 H 13.958036 4.494154 6.149627 4.650794 6.438180 41 H 13.028374 5.806303 6.602089 6.116053 5.556436 42 H 11.840570 4.914942 3.580305 2.546705 6.846374 43 H 6.634978 5.143112 4.667222 5.397807 5.926896 44 H 11.045000 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867843 7.052018 6.736318 46 H 4.596554 5.573832 4.583410 6.086188 3.783277 47 H 2.676188 8.956407 7.685634 9.113503 8.221654 48 H 2.676179 8.048936 6.776248 8.410548 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171460 4.712192 2.412100 0.000000 40 H 4.931223 6.132756 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420182 7.187041 4.508446 5.357780 4.701721 43 H 6.815414 5.592393 6.667612 8.347277 9.354870 44 H 7.266354 8.338939 3.662965 4.661076 7.154616 45 H 8.031785 6.782178 7.433339 9.307403 11.178182 46 H 5.501031 4.869581 4.466219 6.052943 9.516957 47 H 9.758064 8.562478 8.810650 10.753764 13.285684 48 H 7.826474 7.161981 6.521038 8.117808 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610392 0.000000 44 H 5.807101 4.167826 9.291378 0.000000 45 H 11.654815 9.148494 2.249662 10.009560 0.000000 46 H 8.508383 8.075569 4.798840 7.532966 4.298456 47 H 13.207278 11.061210 4.700575 11.198710 2.451503 48 H 10.550656 10.212735 6.348173 9.066532 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3013424907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 969. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000463 -0.000003111 -0.000002081 2 9 0.000000302 -0.000002326 -0.000000770 3 9 -0.000000168 0.000001414 -0.000000222 4 8 -0.000000199 0.000001491 0.000000615 5 7 0.000000023 -0.000001007 0.000002903 6 7 0.000000065 -0.000000217 -0.000001378 7 7 -0.000000224 0.000000357 0.000003799 8 7 -0.000000113 -0.000001090 0.000005242 9 7 -0.000000262 0.000002440 -0.000000036 10 6 -0.000000025 0.000000099 0.000000076 11 6 0.000000127 -0.000000401 -0.000001676 12 6 0.000000116 -0.000001334 0.000001310 13 6 -0.000000048 0.000000410 0.000000022 14 6 -0.000000028 0.000001102 -0.000002850 15 6 0.000000189 -0.000001088 -0.000001669 16 6 0.000000127 -0.000000770 -0.000000416 17 6 -0.000000257 0.000001991 0.000000331 18 6 0.000000216 -0.000001204 -0.000001457 19 6 0.000000068 -0.000000487 -0.000000497 20 6 -0.000000282 0.000002353 0.000000266 21 6 0.000000109 -0.000001922 0.000003856 22 6 0.000000394 -0.000002826 -0.000001858 23 6 -0.000000122 0.000001093 -0.000000138 24 6 0.000000090 -0.000000441 -0.000001169 25 6 -0.000000165 0.000000251 0.000005112 26 6 0.000000232 -0.000001348 -0.000001276 27 6 -0.000000104 0.000001229 -0.000000739 28 6 0.000000132 -0.000000600 -0.000001071 29 6 -0.000000149 0.000001981 -0.000000422 30 6 -0.000000071 0.000001057 -0.000000582 31 6 -0.000000348 0.000001768 -0.000000202 32 1 0.000000240 -0.000001349 -0.000002133 33 1 0.000000124 -0.000001501 0.000001436 34 1 0.000000268 -0.000002513 0.000000890 35 1 -0.000000156 0.000002070 -0.000002447 36 1 -0.000000080 0.000001576 -0.000002911 37 1 0.000000070 0.000000722 -0.000004102 38 1 -0.000000252 0.000001525 0.000001815 39 1 -0.000000385 0.000002948 0.000000652 40 1 0.000000206 -0.000001456 -0.000000821 41 1 -0.000000448 0.000003570 0.000000539 42 1 0.000000225 -0.000003044 0.000003451 43 1 0.000000533 -0.000003811 -0.000002016 44 1 -0.000000376 0.000001201 0.000006078 45 1 0.000000371 -0.000002650 -0.000001608 46 1 -0.000000218 0.000001932 -0.000000653 47 1 0.000000187 -0.000001340 -0.000001090 48 1 -0.000000396 0.000003259 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000016 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 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.91339371D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930377D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 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3.13791 D101 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00001 0.00001 -3.13961 D105 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 0.00000 0.00000 -0.00000 -0.00000 0.00054 D107 -0.00014 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 0.00000 -0.00000 -0.00000 -0.00116 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 -0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 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 0.000023 0.000004 NO Predicted change in Energy=-2.026545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714510 2.562705 2 9 0 -3.569189 -1.142757 1.731911 3 9 0 -7.010343 -1.112184 -1.438202 4 8 0 -0.873557 0.290263 -1.258482 5 7 0 -2.130711 2.040712 0.730738 6 7 0 1.550275 -1.017724 0.229865 7 7 0 -1.823371 2.743137 -0.382156 8 7 0 -3.484778 3.761560 0.751134 9 7 0 8.660953 0.929686 -1.670678 10 6 0 -1.561302 -0.209817 -0.138800 11 6 0 -0.886715 -1.562266 0.256181 12 6 0 -1.438144 0.801594 1.025626 13 6 0 -3.038209 -0.457606 -0.476236 14 6 0 -0.805312 -2.513704 -0.940725 15 6 0 0.478423 -1.383336 0.866213 16 6 0 -3.968980 -0.907489 0.461858 17 6 0 -3.519361 -0.242489 -1.770090 18 6 0 2.652168 -0.968559 1.055230 19 6 0 -5.304170 -1.134881 0.170777 20 6 0 -4.851001 -0.456614 -2.113592 21 6 0 -3.122143 2.659651 1.390289 22 6 0 2.404218 -1.316039 2.361017 23 6 0 -5.722416 -0.899786 -1.130728 24 6 0 3.948875 -0.565543 0.491438 25 6 0 -2.665693 3.762723 -0.326447 26 6 0 5.113818 -0.522523 1.273525 27 6 0 4.033851 -0.212261 -0.863918 28 6 0 6.325770 -0.139253 0.723636 29 6 0 5.240856 0.172639 -1.425703 30 6 0 6.396813 0.211584 -0.633211 31 6 0 7.644685 0.607354 -1.205051 32 1 0 -1.527031 -2.012003 1.020962 33 1 0 -0.380153 1.026617 1.182497 34 1 0 -1.859325 0.401286 1.947616 35 1 0 -0.152187 -2.100525 -1.710741 36 1 0 -1.796842 -2.677970 -1.370234 37 1 0 -0.403922 -3.479717 -0.623545 38 1 0 -1.072258 1.245525 -1.315179 39 1 0 -2.815621 0.095711 -2.522177 40 1 0 -5.989075 -1.482682 0.934835 41 1 0 -5.210874 -0.286128 -3.121966 42 1 0 -3.535537 2.282950 2.315534 43 1 0 3.087330 -1.361046 3.197090 44 1 0 -2.679996 4.529049 -1.089443 45 1 0 5.080917 -0.791580 2.323986 46 1 0 3.135404 -0.243923 -1.469663 47 1 0 7.219392 -0.110198 1.337827 48 1 0 5.294557 0.443883 -2.474741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075920 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336730 8.722129 3.130649 4.811919 7 N 5.930667 4.755769 6.548543 2.772487 1.351442 8 N 7.156481 5.002137 6.401264 4.786119 2.189802 9 N 9.352683 12.862698 15.805467 9.564813 11.111309 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672595 2.969965 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081850 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229515 1.352117 3.591937 3.738426 3.484741 17 C 6.259414 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980077 4.400981 5.660118 19 C 6.536704 2.333959 2.345283 4.868691 4.524245 20 C 7.405277 4.111171 2.355564 4.136314 4.661205 21 C 5.959278 3.843808 6.111071 4.205488 1.342025 22 C 1.711993 6.008943 10.154289 5.140505 5.872918 23 C 7.497791 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641547 11.141220 5.201007 6.619003 25 C 7.072801 5.396005 6.623948 4.017265 2.090255 26 C 4.702403 8.717191 12.437702 6.551362 7.703765 27 C 4.977177 8.087667 11.095669 4.948824 6.754305 28 C 6.077504 9.996692 13.545185 7.479544 8.732948 29 C 6.294681 9.450804 12.318393 6.117830 7.904426 30 C 6.767069 10.331953 13.496377 7.297632 8.827499 31 C 8.191640 11.723463 14.757405 8.524309 10.067778 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270993 3.895894 7.443248 2.596929 2.072904 34 H 3.416337 2.313921 6.347230 3.356059 2.059650 35 H 4.384976 4.944196 6.934364 2.537869 5.198579 36 H 4.784385 3.888623 5.443978 3.110523 5.176052 37 H 3.821408 4.585681 7.064961 3.851811 5.940625 38 H 5.208254 4.606877 6.390209 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851440 40 H 6.938236 2.570356 2.609897 5.841447 5.229047 41 H 8.360965 5.195101 2.599138 4.755746 5.453891 42 H 5.866814 3.475229 6.139360 4.881653 2.131617 43 H 2.446111 6.819358 11.113544 6.186079 6.699463 44 H 8.005961 6.396881 7.120186 4.610760 3.131548 45 H 4.433125 8.677454 12.667099 7.032796 7.909987 46 H 4.909744 7.483952 10.182879 4.049903 6.147625 47 H 6.775523 10.845043 14.532572 8.508643 9.613501 48 H 7.118557 9.938780 12.446137 6.288761 8.243759 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613554 10.717739 12.704466 0.000000 10 C 3.235821 2.974533 4.501509 10.399020 0.000000 11 C 2.497226 4.452111 5.944580 10.053883 1.562112 12 C 3.588008 2.428959 3.609080 10.453623 1.547259 13 C 4.676163 3.424827 4.416698 11.841523 1.535095 14 C 3.026058 5.383570 7.029998 10.099502 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525228 4.317762 4.702994 12.939789 2.577683 17 C 5.504727 3.703608 4.731826 12.236990 2.548759 18 C 1.377612 5.989425 7.754264 6.865815 4.444629 19 C 6.855701 5.240299 5.255677 14.236504 3.867899 20 C 6.839807 4.733162 5.278846 13.590102 3.844845 21 C 6.058148 2.198941 1.324473 12.296490 3.606686 22 C 2.315172 6.471045 7.940656 7.774611 4.816447 23 C 7.399808 5.388302 5.502415 14.509301 4.332995 24 C 2.454826 6.710392 8.605258 5.395751 5.557499 25 C 6.398166 1.323693 1.353545 11.752700 4.127465 26 C 3.746104 7.844132 9.620921 4.833157 6.830057 27 C 2.830774 6.578261 8.656179 4.833733 5.641945 28 C 4.880664 8.714324 10.557649 3.511189 7.934399 29 C 4.216427 7.589450 9.682751 3.511438 6.933379 30 C 5.073956 8.604837 10.590779 2.591975 7.984587 31 C 6.468515 9.740780 11.732034 1.163403 9.303486 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968735 2.734495 4.159890 9.481118 2.160950 34 H 4.073037 3.303544 3.919835 11.137662 2.194401 35 H 2.799426 5.293303 7.178512 9.319614 2.833969 36 H 4.064471 5.510481 6.986907 11.066658 2.768336 37 H 3.257085 6.387254 7.988586 10.134658 3.502392 38 H 3.793037 1.917693 4.052202 9.744820 1.934180 39 H 5.279632 3.545859 4.959918 11.538297 2.710562 40 H 7.586499 6.078248 5.814406 15.074201 4.730544 41 H 7.581764 5.306429 5.862089 14.000430 4.714285 42 H 6.411704 3.228129 2.153186 12.902541 4.016870 43 H 3.359291 7.332824 8.684261 7.746476 5.836375 44 H 7.099468 2.103222 2.150451 11.912614 4.961054 45 H 4.111194 8.215024 9.827313 5.633539 7.107942 46 H 2.449448 5.890216 8.050009 5.652385 4.881742 47 H 5.847228 9.636982 11.397981 3.494361 8.904546 48 H 4.844671 7.767263 9.924212 3.495017 7.272327 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439161 22 C 3.914231 4.585999 6.197333 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532380 24 C 4.942847 5.583404 7.054601 5.333734 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174338 6.689017 8.337951 6.625995 4.732208 27 C 5.223897 5.877160 7.086927 5.359108 4.123814 28 C 7.366371 7.826542 9.445907 7.698081 5.979929 29 C 6.586787 7.142384 8.357130 6.633837 5.509511 30 C 7.548996 8.030343 9.460027 7.706644 6.310261 31 C 8.923409 9.354754 10.760555 9.011843 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190905 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733029 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103223 2.873558 3.943597 6.408217 5.626194 43 H 4.947977 5.465545 7.199428 5.796792 3.498554 44 H 6.490815 4.462021 5.036971 7.289508 6.982585 45 H 6.362579 6.835357 8.594940 6.947787 4.863973 46 H 4.570996 5.313841 6.256681 4.578309 3.716735 47 H 8.305867 8.711014 10.422567 8.681274 6.876334 48 H 7.049162 7.596696 8.616363 6.950462 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782010 4.309083 6.827799 4.543889 4.997723 22 C 6.662686 7.301188 1.373790 8.015561 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809829 1.470284 9.276089 9.178010 25 C 4.912317 4.342185 7.250772 5.585277 5.076639 26 C 9.127115 9.158264 2.511239 10.494071 10.524948 27 C 8.141642 7.607436 2.482774 9.440363 8.975633 28 C 10.326694 10.156571 3.780616 11.685566 11.535631 29 C 9.463121 8.776807 3.762801 10.745043 10.134827 30 C 10.483376 9.991456 4.273867 11.805608 11.364477 31 C 11.830070 11.210594 5.702420 13.137775 12.573767 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632064 5.471892 5.749144 34 H 2.893270 4.122075 4.798583 4.169403 5.116593 35 H 4.550982 3.846256 4.098335 5.569157 4.994355 36 H 3.348036 3.009738 5.347771 4.130034 3.849011 37 H 4.528145 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899904 4.938862 5.077744 4.220620 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715224 4.803168 7.102701 4.405635 5.371482 43 H 7.581472 8.341008 2.220580 8.923396 9.593666 44 H 5.798617 4.892381 7.953319 6.368246 5.533442 45 H 9.240216 9.540846 2.745885 10.611513 10.883349 46 H 7.392115 6.661543 2.670898 8.643567 8.015144 47 H 11.250896 11.180227 4.655769 12.619493 12.558928 48 H 9.811368 8.868641 4.630109 11.037404 10.191843 21 22 23 24 25 21 C 0.000000 22 C 6.876706 0.000000 23 C 5.078044 8.854814 0.000000 24 C 7.823625 2.538609 9.812085 0.000000 25 C 2.091004 7.662916 5.632887 7.947033 0.000000 26 C 8.830115 3.025597 11.106158 1.403782 9.024635 27 C 8.033528 3.778125 9.784101 1.403217 7.808537 28 C 9.876303 4.409582 12.213758 2.425957 9.857712 29 C 9.168141 4.960033 11.019549 2.426841 8.752747 30 C 10.034846 5.219181 12.180246 2.803777 9.738260 31 C 11.263760 6.624105 13.452003 4.232348 10.818141 32 H 4.950266 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824875 6.132031 4.664013 3.871289 34 H 2.646797 4.614966 5.108078 6.065510 4.137735 35 H 6.410640 4.871328 5.727621 4.901477 6.527760 36 H 6.153625 5.781522 4.316183 6.398550 6.582318 37 H 7.009714 4.634088 5.932930 5.355599 7.593208 38 H 3.677138 5.671147 5.124486 5.635212 3.138935 39 H 4.687764 7.285969 3.372922 7.434887 4.276761 40 H 5.058226 8.515230 2.162735 9.990025 6.336400 41 H 5.779347 9.439993 2.145526 9.850674 5.539500 42 H 1.081145 6.945177 5.175806 8.213262 3.150622 43 H 7.614991 1.080595 9.826210 2.948837 8.471457 44 H 3.136753 8.480563 6.223366 8.508583 1.081491 45 H 8.948351 2.727846 11.342785 2.165836 9.368908 46 H 7.467728 4.044523 8.888532 2.147345 7.142329 47 H 10.706174 5.068221 13.198773 3.408811 10.746358 48 H 9.523073 5.902197 11.179692 3.409988 8.887937 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810523 6.141275 8.078496 7.520847 8.394519 33 H 5.708926 5.020563 6.821965 6.255216 7.063168 34 H 7.066297 6.558254 8.293739 7.864105 8.652195 35 H 6.255137 4.669643 7.192823 5.859474 7.028251 36 H 7.706662 6.350831 8.763915 7.593303 8.719444 37 H 6.541355 5.516147 7.632978 6.771018 7.737945 38 H 6.935050 5.329270 7.797769 6.404585 7.571073 39 H 8.812807 7.054072 9.703378 8.131113 9.404816 40 H 11.149478 10.261994 12.389706 11.594119 12.599188 41 H 11.223881 9.516784 12.161595 10.598417 11.881920 42 H 9.152476 8.580829 10.278453 9.771149 10.565853 43 H 2.917169 4.325204 4.254204 5.325419 5.300665 44 H 9.583608 8.222324 10.304568 9.046064 10.061666 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382970 3.251866 0.000000 34 H 10.015387 2.606352 1.778875 0.000000 35 H 8.269192 3.059450 4.266357 4.749417 0.000000 36 H 9.998153 2.496823 4.716715 4.527013 1.776029 37 H 9.045572 2.473856 4.854832 4.877628 1.774130 38 H 8.740966 4.034335 2.601022 3.460932 3.492714 39 H 10.555311 4.319346 4.530198 4.581149 3.546232 40 H 13.958036 4.494155 6.149628 4.650795 6.438173 41 H 13.028364 5.806307 6.602088 6.116051 5.556430 42 H 11.840587 4.914940 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667221 5.397814 5.926897 44 H 11.045003 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844873 5.867889 7.052060 6.736300 46 H 4.596554 5.573833 4.583378 6.086165 3.783297 47 H 2.676188 8.956405 7.685672 9.113538 8.221639 48 H 2.676179 8.048937 6.776230 8.410534 6.060093 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171464 4.712194 2.412101 0.000000 40 H 4.931214 6.132751 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420177 7.187039 4.508445 5.357774 4.701719 43 H 6.815414 5.592393 6.667605 8.347274 9.354877 44 H 7.266356 8.338939 3.662965 4.661074 7.154622 45 H 8.031768 6.782144 7.433363 9.307410 11.178197 46 H 5.501047 4.869610 4.466177 6.052919 9.516945 47 H 9.758049 8.562450 8.810669 10.753767 13.285696 48 H 7.826484 7.161999 6.521008 8.117786 11.943920 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610402 0.000000 44 H 5.807102 4.167826 9.291374 0.000000 45 H 11.654821 9.148556 2.249664 10.009613 0.000000 46 H 8.508363 8.075534 4.798839 7.532908 4.298456 47 H 13.207279 11.061264 4.700576 11.198756 2.451503 48 H 10.550635 10.212710 6.348172 9.066483 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012993069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3587 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1627 719. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000471 -0.000003236 -0.000002125 2 9 0.000000322 -0.000002311 -0.000000759 3 9 -0.000000110 0.000001423 -0.000000195 4 8 -0.000000204 0.000001458 0.000000577 5 7 0.000000070 -0.000000994 0.000002804 6 7 0.000000155 -0.000000277 -0.000001356 7 7 -0.000000160 0.000000442 0.000003768 8 7 -0.000000073 -0.000001055 0.000005313 9 7 -0.000000331 0.000002419 -0.000000002 10 6 0.000000055 0.000000070 0.000000061 11 6 0.000000079 -0.000000357 -0.000001681 12 6 0.000000094 -0.000001374 0.000001350 13 6 0.000000004 0.000000444 -0.000000017 14 6 -0.000000008 0.000001066 -0.000002865 15 6 0.000000188 -0.000000992 -0.000001612 16 6 0.000000048 -0.000000823 -0.000000300 17 6 -0.000000318 0.000001989 0.000000248 18 6 0.000000182 -0.000001215 -0.000001479 19 6 0.000000070 -0.000000478 -0.000000515 20 6 -0.000000311 0.000002332 0.000000317 21 6 -0.000000010 -0.000001835 0.000003908 22 6 0.000000403 -0.000002756 -0.000001881 23 6 -0.000000138 0.000001122 -0.000000215 24 6 0.000000107 -0.000000457 -0.000001130 25 6 -0.000000195 0.000000073 0.000005121 26 6 0.000000141 -0.000001358 -0.000001292 27 6 -0.000000136 0.000001217 -0.000000745 28 6 0.000000073 -0.000000661 -0.000000812 29 6 -0.000000348 0.000001948 -0.000000516 30 6 -0.000000179 0.000001039 -0.000000569 31 6 0.000000043 0.000001897 -0.000000382 32 1 0.000000223 -0.000001349 -0.000002122 33 1 0.000000130 -0.000001504 0.000001429 34 1 0.000000253 -0.000002516 0.000000904 35 1 -0.000000152 0.000002082 -0.000002444 36 1 -0.000000083 0.000001578 -0.000002908 37 1 0.000000065 0.000000732 -0.000004100 38 1 -0.000000269 0.000001560 0.000001800 39 1 -0.000000365 0.000002944 0.000000656 40 1 0.000000206 -0.000001452 -0.000000820 41 1 -0.000000440 0.000003571 0.000000546 42 1 0.000000232 -0.000003036 0.000003462 43 1 0.000000508 -0.000003813 -0.000002015 44 1 -0.000000379 0.000001193 0.000006083 45 1 0.000000415 -0.000002605 -0.000001618 46 1 -0.000000193 0.000001906 -0.000000642 47 1 0.000000231 -0.000001309 -0.000001077 48 1 -0.000000368 0.000003259 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000038 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 1.18D-11 DEPred=-2.03D-12 R=-5.83D+00 Trust test=-5.83D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.56904471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09893 0.90107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 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0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00000 -0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D105 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D106 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D108 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D112 -0.00116 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.515164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562700 2 9 0 -3.569188 -1.142764 1.731907 3 9 0 -7.010343 -1.112180 -1.438204 4 8 0 -0.873558 0.290271 -1.258481 5 7 0 -2.130714 2.040710 0.730748 6 7 0 1.550276 -1.017723 0.229860 7 7 0 -1.823375 2.743141 -0.382144 8 7 0 -3.484783 3.761556 0.751152 9 7 0 8.660959 0.929672 -1.670679 10 6 0 -1.561303 -0.209815 -0.138800 11 6 0 -0.886714 -1.562265 0.256175 12 6 0 -1.438145 0.801592 1.025630 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805310 -2.513698 -0.940735 15 6 0 0.478423 -1.383336 0.866207 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519362 -0.242482 -1.770090 18 6 0 2.652168 -0.968558 1.055227 19 6 0 -5.304170 -1.134883 0.170774 20 6 0 -4.851002 -0.456606 -2.113593 21 6 0 -3.122147 2.659645 1.390302 22 6 0 2.404218 -1.316039 2.361013 23 6 0 -5.722417 -0.899783 -1.130730 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665698 3.762724 -0.326430 26 6 0 5.113811 -0.522484 1.273534 27 6 0 4.033862 -0.212301 -0.863930 28 6 0 6.325764 -0.139217 0.723645 29 6 0 5.240869 0.172595 -1.425715 30 6 0 6.396817 0.211577 -0.633213 31 6 0 7.644690 0.607343 -1.205052 32 1 0 -1.527030 -2.012005 1.020954 33 1 0 -0.380154 1.026615 1.182501 34 1 0 -1.859326 0.401279 1.947618 35 1 0 -0.152186 -2.100515 -1.710749 36 1 0 -1.796841 -2.677963 -1.370244 37 1 0 -0.403920 -3.479712 -0.623559 38 1 0 -1.072261 1.245532 -1.315174 39 1 0 -2.815622 0.095722 -2.522176 40 1 0 -5.989074 -1.482687 0.934831 41 1 0 -5.210876 -0.286116 -3.121966 42 1 0 -3.535539 2.282940 2.315545 43 1 0 3.087329 -1.361049 3.197086 44 1 0 -2.680002 4.529055 -1.089422 45 1 0 5.080901 -0.791505 2.324004 46 1 0 3.135421 -0.243993 -1.469683 47 1 0 7.219379 -0.110132 1.337845 48 1 0 5.294577 0.443806 -2.474761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611009 4.273457 6.297563 0.000000 5 N 5.075916 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722130 3.130651 4.811921 7 N 5.930664 4.755768 6.548542 2.772488 1.351442 8 N 7.156477 5.002136 6.401263 4.786120 2.189802 9 N 9.352683 12.862702 15.805471 9.564819 11.111322 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672591 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916175 4.081850 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980077 4.400981 5.660119 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959273 3.843807 6.111070 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140504 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641548 11.141221 5.201009 6.619006 25 C 7.072797 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717185 12.437699 6.551355 7.703747 27 C 4.977178 8.087676 11.095676 4.948840 6.754336 28 C 6.077503 9.996688 13.545184 7.479540 8.732935 29 C 6.294682 9.450812 12.318400 6.117845 7.904456 30 C 6.767070 10.331955 13.496381 7.297637 8.827508 31 C 8.191640 11.723467 14.757409 8.524315 10.067789 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270990 3.895894 7.443248 2.596929 2.072904 34 H 3.416333 2.313921 6.347230 3.356059 2.059650 35 H 4.384977 4.944197 6.934364 2.537870 5.198580 36 H 4.784386 3.888624 5.443978 3.110522 5.176052 37 H 3.821411 4.585681 7.064961 3.851812 5.940625 38 H 5.208252 4.606877 6.390209 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475228 6.139359 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186078 6.699460 44 H 8.005957 6.396880 7.120185 4.610760 3.131548 45 H 4.433124 8.677442 12.667092 7.032782 7.909949 46 H 4.909745 7.483967 10.182891 4.049933 6.147678 47 H 6.775522 10.845035 14.532568 8.508634 9.613476 48 H 7.118557 9.938793 12.446148 6.288784 8.243806 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613555 10.717754 12.704483 0.000000 10 C 3.235822 2.974533 4.501509 10.399025 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588010 2.428959 3.609080 10.453631 1.547259 13 C 4.676164 3.424827 4.416698 11.841528 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702993 12.939793 2.577683 17 C 5.504728 3.703608 4.731826 12.236996 2.548759 18 C 1.377612 5.989426 7.754264 6.865815 4.444629 19 C 6.855702 5.240298 5.255676 14.236509 3.867899 20 C 6.839808 4.733162 5.278846 13.590108 3.844845 21 C 6.058151 2.198941 1.324473 12.296503 3.606686 22 C 2.315172 6.471042 7.940652 7.774611 4.816446 23 C 7.399809 5.388302 5.502414 14.509306 4.332995 24 C 2.454827 6.710396 8.605262 5.395751 5.557501 25 C 6.398169 1.323693 1.353545 11.752717 4.127465 26 C 3.746104 7.844113 9.620899 4.833157 6.830050 27 C 2.830774 6.578296 8.656215 4.833733 5.641958 28 C 4.880664 8.714311 10.557634 3.511189 7.934394 29 C 4.216428 7.589485 9.682789 3.511438 6.933392 30 C 5.073957 8.604848 10.590791 2.591975 7.984591 31 C 6.468516 9.740794 11.732049 1.163403 9.303491 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968737 2.734495 4.159891 9.481127 2.160950 34 H 4.073039 3.303544 3.919835 11.137669 2.194401 35 H 2.799425 5.293304 7.178513 9.319612 2.833969 36 H 4.064470 5.510482 6.986907 11.066656 2.768336 37 H 3.257084 6.387255 7.988586 10.134652 3.502392 38 H 3.793040 1.917694 4.052203 9.744831 1.934180 39 H 5.279633 3.545860 4.959919 11.538303 2.710563 40 H 7.586500 6.078248 5.814405 15.074205 4.730544 41 H 7.581765 5.306429 5.862089 14.000435 4.714285 42 H 6.411706 3.228129 2.153186 12.902554 4.016870 43 H 3.359291 7.332822 8.684258 7.746476 5.836373 44 H 7.099472 2.103222 2.150451 11.912633 4.961054 45 H 4.111195 8.214985 9.827267 5.633539 7.107928 46 H 2.449447 5.890277 8.050071 5.652385 4.881765 47 H 5.847228 9.636956 11.397950 3.494361 8.904537 48 H 4.844671 7.767318 9.924270 3.495017 7.272346 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532380 24 C 4.942847 5.583406 7.054602 5.333733 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689003 8.337946 6.626003 4.732208 27 C 5.223898 5.877183 7.086937 5.359097 4.123814 28 C 7.366372 7.826532 9.445904 7.698087 5.979929 29 C 6.586787 7.142406 8.357141 6.633827 5.509511 30 C 7.548997 8.030350 9.460031 7.706642 6.310261 31 C 8.923410 9.354762 10.760559 9.011841 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465542 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835327 8.594929 6.947802 4.863973 46 H 4.570996 5.313883 6.256699 4.578287 3.716736 47 H 8.305868 8.710995 10.422560 8.681284 6.876334 48 H 7.049163 7.596730 8.616379 6.950446 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827799 4.543888 4.997723 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276090 9.178011 25 C 4.912316 4.342185 7.250773 5.585276 5.076638 26 C 9.127110 9.158260 2.511240 10.494067 10.524944 27 C 8.141651 7.607446 2.482774 9.440371 8.975642 28 C 10.326690 10.156569 3.780616 11.685563 11.535629 29 C 9.463130 8.776818 3.762801 10.745051 10.134837 30 C 10.483379 9.991460 4.273868 11.805611 11.364481 31 C 11.830073 11.210599 5.702421 13.137779 12.573772 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632064 5.471891 5.749144 34 H 2.893270 4.122075 4.798583 4.169403 5.116593 35 H 4.550982 3.846256 4.098335 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849011 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803168 7.102701 4.405634 5.371481 43 H 7.581471 8.341007 2.220580 8.923395 9.593666 44 H 5.798616 4.892381 7.953320 6.368245 5.533442 45 H 9.240205 9.540836 2.745885 10.611504 10.883341 46 H 7.392130 6.661561 2.670899 8.643581 8.015159 47 H 11.250889 11.180221 4.655769 12.619487 12.558923 48 H 9.811382 8.868657 4.630109 11.037416 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823628 2.538609 9.812087 0.000000 25 C 2.091004 7.662913 5.632886 7.947037 0.000000 26 C 8.830095 3.025596 11.106154 1.403782 9.024614 27 C 8.033560 3.778126 9.784109 1.403217 7.808575 28 C 9.876289 4.409582 12.213755 2.425957 9.857697 29 C 9.168173 4.960033 11.019557 2.426841 8.752786 30 C 10.034855 5.219181 12.180249 2.803777 9.738272 31 C 11.263773 6.624105 13.452007 4.232348 10.818156 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664016 3.871289 34 H 2.646797 4.614963 5.108078 6.065511 4.137735 35 H 6.410640 4.871329 5.727622 4.901476 6.527761 36 H 6.153625 5.781523 4.316183 6.398549 6.582318 37 H 7.009714 4.634090 5.932930 5.355598 7.593208 38 H 3.677138 5.671146 5.124485 5.635215 3.138935 39 H 4.687765 7.285968 3.372922 7.434888 4.276761 40 H 5.058225 8.515229 2.162735 9.990026 6.336399 41 H 5.779347 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945173 5.175805 8.213264 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471455 44 H 3.136753 8.480561 6.223365 8.508588 1.081491 45 H 8.948308 2.727845 11.342776 2.165836 9.368863 46 H 7.467783 4.044524 8.888546 2.147345 7.142394 47 H 10.706146 5.068221 13.198768 3.408811 10.746328 48 H 9.523124 5.902198 11.179705 3.409988 8.887999 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708909 5.020591 6.821954 6.255241 7.063175 34 H 7.066283 6.558273 8.293729 7.864124 8.652201 35 H 6.255146 4.669631 7.192830 5.859463 7.028250 36 H 7.706669 6.350822 8.763921 7.593294 8.719443 37 H 6.541369 5.516127 7.632988 6.771000 7.737941 38 H 6.935039 5.329295 7.797761 6.404609 7.571080 39 H 8.812803 7.054083 9.703375 8.131124 9.404820 40 H 11.149474 10.262002 12.389704 11.594126 12.599191 41 H 11.223878 9.516793 12.161594 10.598426 11.881924 42 H 9.152456 8.580858 10.278438 9.771178 10.565861 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583586 8.222364 10.304552 9.046106 10.061679 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382978 3.251866 0.000000 34 H 10.015394 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266358 4.749417 0.000000 36 H 9.998151 2.496823 4.716715 4.527013 1.776029 37 H 9.045567 2.473855 4.854832 4.877627 1.774130 38 H 8.740975 4.034335 2.601022 3.460932 3.492714 39 H 10.555316 4.319346 4.530198 4.581149 3.546232 40 H 13.958039 4.494155 6.149628 4.650795 6.438173 41 H 13.028369 5.806306 6.602088 6.116052 5.556431 42 H 11.840598 4.914939 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667219 5.397811 5.926898 44 H 11.045020 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867854 7.052031 6.736315 46 H 4.596554 5.573831 4.583426 6.086200 3.783272 47 H 2.676188 8.956406 7.685651 9.113520 8.221649 48 H 2.676179 8.048935 6.776268 8.410563 6.060075 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171464 4.712195 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357774 4.701718 43 H 6.815415 5.592395 6.667604 8.347273 9.354875 44 H 7.266356 8.338940 3.662965 4.661075 7.154621 45 H 8.031782 6.782171 7.433339 9.307401 11.178188 46 H 5.501028 4.869573 4.466223 6.052939 9.516957 47 H 9.758059 8.562468 8.810654 10.753761 13.285690 48 H 7.826468 7.161970 6.521045 8.117804 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807101 4.167826 9.291372 0.000000 45 H 11.654813 9.148515 2.249663 10.009568 0.000000 46 H 8.508377 8.075584 4.798840 7.532976 4.298456 47 H 13.207275 11.061236 4.700575 11.198724 2.451503 48 H 10.550649 10.212756 6.348172 9.066550 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011070499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1285 574. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000455 -0.000003155 -0.000002159 2 9 0.000000311 -0.000002314 -0.000000754 3 9 -0.000000180 0.000001413 -0.000000219 4 8 -0.000000208 0.000001492 0.000000592 5 7 0.000000021 -0.000001009 0.000002929 6 7 0.000000072 -0.000000272 -0.000001365 7 7 -0.000000165 0.000000297 0.000003819 8 7 -0.000000050 -0.000001068 0.000005239 9 7 -0.000000313 0.000002427 -0.000000012 10 6 -0.000000027 0.000000038 0.000000128 11 6 0.000000085 -0.000000344 -0.000001667 12 6 0.000000092 -0.000001311 0.000001305 13 6 -0.000000088 0.000000418 -0.000000043 14 6 -0.000000025 0.000001075 -0.000002863 15 6 0.000000178 -0.000001055 -0.000001622 16 6 0.000000116 -0.000000772 -0.000000453 17 6 -0.000000206 0.000001983 0.000000403 18 6 0.000000183 -0.000001194 -0.000001435 19 6 0.000000104 -0.000000480 -0.000000475 20 6 -0.000000307 0.000002343 0.000000263 21 6 0.000000132 -0.000001934 0.000003814 22 6 0.000000426 -0.000002810 -0.000001841 23 6 -0.000000116 0.000001106 -0.000000145 24 6 0.000000111 -0.000000449 -0.000001155 25 6 -0.000000284 0.000000262 0.000005150 26 6 0.000000246 -0.000001350 -0.000001290 27 6 -0.000000131 0.000001240 -0.000000787 28 6 0.000000088 -0.000000631 -0.000000989 29 6 -0.000000219 0.000001971 -0.000000424 30 6 -0.000000097 0.000001053 -0.000000561 31 6 -0.000000181 0.000001823 -0.000000283 32 1 0.000000259 -0.000001356 -0.000002136 33 1 0.000000113 -0.000001497 0.000001433 34 1 0.000000272 -0.000002498 0.000000874 35 1 -0.000000155 0.000002075 -0.000002443 36 1 -0.000000074 0.000001575 -0.000002911 37 1 0.000000069 0.000000722 -0.000004107 38 1 -0.000000244 0.000001555 0.000001783 39 1 -0.000000381 0.000002941 0.000000648 40 1 0.000000203 -0.000001453 -0.000000824 41 1 -0.000000456 0.000003572 0.000000524 42 1 0.000000223 -0.000003024 0.000003455 43 1 0.000000543 -0.000003807 -0.000002015 44 1 -0.000000374 0.000001187 0.000006080 45 1 0.000000376 -0.000002653 -0.000001597 46 1 -0.000000206 0.000001931 -0.000000641 47 1 0.000000199 -0.000001337 -0.000001086 48 1 -0.000000392 0.000003273 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000014 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 2.05D-11 DEPred=-1.52D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.72599590D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77959 0.22041 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 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 -0.00000 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3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.341823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714521 2.562698 2 9 0 -3.569186 -1.142758 1.731911 3 9 0 -7.010346 -1.112177 -1.438196 4 8 0 -0.873559 0.290264 -1.258486 5 7 0 -2.130708 2.040710 0.730742 6 7 0 1.550275 -1.017725 0.229861 7 7 0 -1.823370 2.743137 -0.382153 8 7 0 -3.484774 3.761559 0.751145 9 7 0 8.660955 0.929689 -1.670672 10 6 0 -1.561302 -0.209818 -0.138803 11 6 0 -0.886715 -1.562268 0.256174 12 6 0 -1.438141 0.801591 1.025625 13 6 0 -3.038210 -0.457605 -0.476236 14 6 0 -0.805312 -2.513702 -0.940734 15 6 0 0.478422 -1.383340 0.866207 16 6 0 -3.968980 -0.907488 0.461858 17 6 0 -3.519364 -0.242486 -1.770089 18 6 0 2.652167 -0.968562 1.055227 19 6 0 -5.304171 -1.134879 0.170780 20 6 0 -4.851005 -0.456609 -2.113589 21 6 0 -3.122138 2.659648 1.390297 22 6 0 2.404217 -1.316047 2.361012 23 6 0 -5.722419 -0.899781 -1.130724 24 6 0 3.948875 -0.565544 0.491437 25 6 0 -2.665692 3.762723 -0.326439 26 6 0 5.113811 -0.522494 1.273533 27 6 0 4.033858 -0.212289 -0.863925 28 6 0 6.325763 -0.139223 0.723645 29 6 0 5.240864 0.172611 -1.425709 30 6 0 6.396814 0.211585 -0.633209 31 6 0 7.644686 0.607356 -1.205047 32 1 0 -1.527032 -2.012006 1.020954 33 1 0 -0.380149 1.026612 1.182494 34 1 0 -1.859321 0.401281 1.947615 35 1 0 -0.152187 -2.100522 -1.710749 36 1 0 -1.796843 -2.677966 -1.370244 37 1 0 -0.403924 -3.479716 -0.623557 38 1 0 -1.072260 1.245526 -1.315181 39 1 0 -2.815625 0.095715 -2.522177 40 1 0 -5.989074 -1.482679 0.934839 41 1 0 -5.210880 -0.286121 -3.121963 42 1 0 -3.535529 2.282947 2.315542 43 1 0 3.087328 -1.361058 3.197085 44 1 0 -2.679996 4.529051 -1.089433 45 1 0 5.080903 -0.791525 2.324001 46 1 0 3.135416 -0.243974 -1.469677 47 1 0 7.219379 -0.110144 1.337844 48 1 0 5.294570 0.443833 -2.474752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611013 4.273457 6.297563 0.000000 5 N 5.075921 3.634010 6.201279 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130652 4.811917 7 N 5.930670 4.755767 6.548541 2.772488 1.351441 8 N 7.156482 5.002135 6.401264 4.786120 2.189802 9 N 9.352683 12.862696 15.805471 9.564816 11.111307 10 C 3.861517 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672596 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660115 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959277 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140507 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641544 11.141221 5.201010 6.618999 25 C 7.072803 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717183 12.437700 6.551358 7.703745 27 C 4.977178 8.087671 11.095676 4.948836 6.754320 28 C 6.077503 9.996685 13.545184 7.479541 8.732930 29 C 6.294682 9.450806 12.318400 6.117840 7.904438 30 C 6.767070 10.331950 13.496381 7.297635 8.827496 31 C 8.191640 11.723461 14.757409 8.524312 10.067776 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270996 3.895893 7.443248 2.596929 2.072904 34 H 3.416336 2.313920 6.347230 3.356059 2.059650 35 H 4.384975 4.944199 6.934368 2.537869 5.198579 36 H 4.784384 3.888628 5.443981 3.110520 5.176052 37 H 3.821407 4.585683 7.064963 3.851811 5.940625 38 H 5.208257 4.606876 6.390208 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866812 3.475228 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186082 6.699461 44 H 8.005963 6.396878 7.120183 4.610760 3.131548 45 H 4.433125 8.677441 12.667093 7.032787 7.909954 46 H 4.909745 7.483960 10.182890 4.049924 6.147657 47 H 6.775523 10.845032 14.532569 8.508637 9.613474 48 H 7.118557 9.938786 12.446147 6.288776 8.243784 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961681 2.254286 0.000000 9 N 7.613555 10.717740 12.704464 0.000000 10 C 3.235821 2.974532 4.501509 10.399021 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588005 2.428959 3.609080 10.453620 1.547259 13 C 4.676163 3.424827 4.416699 11.841525 1.535095 14 C 3.026059 5.383569 7.029998 10.099503 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939789 2.577683 17 C 5.504729 3.703608 4.731828 12.236995 2.548759 18 C 1.377612 5.989425 7.754260 6.865815 4.444628 19 C 6.855701 5.240297 5.255676 14.236506 3.867899 20 C 6.839809 4.733161 5.278847 13.590108 3.844845 21 C 6.058145 2.198941 1.324473 12.296486 3.606687 22 C 2.315172 6.471045 7.940653 7.774611 4.816447 23 C 7.399809 5.388301 5.502416 14.509305 4.332995 24 C 2.454826 6.710391 8.605254 5.395751 5.557499 25 C 6.398166 1.323693 1.353545 11.752700 4.127464 26 C 3.746104 7.844114 9.620897 4.833157 6.830050 27 C 2.830774 6.578280 8.656197 4.833733 5.641952 28 C 4.880664 8.714308 10.557627 3.511189 7.934393 29 C 4.216427 7.589468 9.682768 3.511438 6.933386 30 C 5.073957 8.604837 10.590776 2.591975 7.984587 31 C 6.468516 9.740781 11.732031 1.163403 9.303487 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968731 2.734495 4.159890 9.481114 2.160950 34 H 4.073034 3.303543 3.919835 11.137657 2.194402 35 H 2.799427 5.293303 7.178513 9.319616 2.833969 36 H 4.064472 5.510480 6.986908 11.066660 2.768336 37 H 3.257087 6.387254 7.988587 10.134659 3.502392 38 H 3.793040 1.917693 4.052203 9.744824 1.934180 39 H 5.279634 3.545860 4.959921 11.538304 2.710563 40 H 7.586499 6.078246 5.814405 15.074202 4.730544 41 H 7.581766 5.306429 5.862092 14.000437 4.714285 42 H 6.411700 3.228129 2.153186 12.902535 4.016871 43 H 3.359291 7.332825 8.684259 7.746476 5.836375 44 H 7.099469 2.103222 2.150451 11.912616 4.961053 45 H 4.111195 8.214992 9.827272 5.633539 7.107930 46 H 2.449447 5.890255 8.050047 5.652385 4.881757 47 H 5.847228 9.636956 11.397947 3.494361 8.904537 48 H 4.844671 7.767294 9.924243 3.495017 7.272338 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457010 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942847 5.583400 7.054601 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689001 8.337946 6.626003 4.732208 27 C 5.223898 5.877170 7.086934 5.359102 4.123814 28 C 7.366372 7.826528 9.445903 7.698088 5.979929 29 C 6.586787 7.142392 8.357137 6.633832 5.509511 30 C 7.548997 8.030340 9.460029 7.706646 6.310261 31 C 8.923410 9.354751 10.760557 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626191 43 H 4.947976 5.465544 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982585 45 H 6.362580 6.835330 8.594931 6.947800 4.863973 46 H 4.570995 5.313865 6.256694 4.578295 3.716736 47 H 8.305868 8.710993 10.422560 8.681284 6.876334 48 H 7.049163 7.596712 8.616373 6.950453 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827795 4.543889 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276088 9.178012 25 C 4.912315 4.342186 7.250771 5.585275 5.076638 26 C 9.127109 9.158262 2.511240 10.494066 10.524946 27 C 8.141647 7.607444 2.482774 9.440369 8.975641 28 C 10.326689 10.156570 3.780616 11.685562 11.535631 29 C 9.463125 8.776816 3.762801 10.745048 10.134836 30 C 10.483376 9.991460 4.273868 11.805609 11.364481 31 C 11.830070 11.210599 5.702421 13.137776 12.573772 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550985 3.846258 4.098336 5.569161 4.994359 36 H 3.348040 3.009738 5.347772 4.130039 3.849012 37 H 4.528147 4.636828 4.296964 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102695 4.405636 5.371485 43 H 7.581469 8.341008 2.220580 8.923393 9.593666 44 H 5.798615 4.892381 7.953319 6.368243 5.533441 45 H 9.240206 9.540839 2.745885 10.611503 10.883343 46 H 7.392125 6.661558 2.670899 8.643577 8.015157 47 H 11.250888 11.180223 4.655769 12.619486 12.558925 48 H 9.811377 8.868654 4.630109 11.037413 10.191856 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823620 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947031 0.000000 26 C 8.830091 3.025597 11.106154 1.403782 9.024613 27 C 8.033543 3.778126 9.784108 1.403217 7.808558 28 C 9.876282 4.409582 12.213756 2.425957 9.857693 29 C 9.168154 4.960033 11.019556 2.426841 8.752766 30 C 10.034841 5.219181 12.180249 2.803777 9.738259 31 C 11.263756 6.624105 13.452006 4.232348 10.818141 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664008 3.871289 34 H 2.646797 4.614961 5.108078 6.065504 4.137734 35 H 6.410641 4.871329 5.727625 4.901478 6.527760 36 H 6.153627 5.781522 4.316186 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355602 7.593207 38 H 3.677139 5.671150 5.124485 5.635214 3.138935 39 H 4.687767 7.285970 3.372922 7.434890 4.276762 40 H 5.058225 8.515226 2.162735 9.990024 6.336398 41 H 5.779350 9.439993 2.145526 9.850677 5.539501 42 H 1.081145 6.945171 5.175808 8.213255 3.150622 43 H 7.614988 1.080595 9.826207 2.948837 8.471458 44 H 3.136752 8.480564 6.223363 8.508583 1.081491 45 H 8.948312 2.727845 11.342778 2.165836 9.368870 46 H 7.467761 4.044524 8.888544 2.147345 7.142371 47 H 10.706142 5.068221 13.198768 3.408811 10.746328 48 H 9.523099 5.902198 11.179703 3.409988 8.887972 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708907 5.020575 6.821948 6.255224 7.063164 34 H 7.066280 6.558261 8.293723 7.864110 8.652190 35 H 6.255145 4.669636 7.192830 5.859469 7.028253 36 H 7.706669 6.350826 8.763921 7.593298 8.719446 37 H 6.541369 5.516137 7.632990 6.771010 7.737947 38 H 6.935042 5.329287 7.797762 6.404600 7.571076 39 H 8.812806 7.054082 9.703378 8.131123 9.404821 40 H 11.149472 10.261998 12.389701 11.594123 12.599188 41 H 11.223880 9.516794 12.161596 10.598427 11.881926 42 H 9.152451 8.580841 10.278430 9.771159 10.565846 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583587 8.222347 10.304549 9.046086 10.061667 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382965 3.251867 0.000000 34 H 10.015383 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266355 4.749416 0.000000 36 H 9.998155 2.496823 4.716714 4.527014 1.776029 37 H 9.045574 2.473855 4.854831 4.877628 1.774130 38 H 8.740969 4.034335 2.601023 3.460933 3.492713 39 H 10.555317 4.319344 4.530199 4.581150 3.546233 40 H 13.958036 4.494154 6.149627 4.650794 6.438177 41 H 13.028371 5.806304 6.602088 6.116052 5.556433 42 H 11.840581 4.914941 3.580306 2.546705 6.846373 43 H 6.634978 5.143112 4.667221 5.397810 5.926897 44 H 11.045005 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867858 7.052032 6.736312 46 H 4.596554 5.573832 4.583405 6.086184 3.783281 47 H 2.676188 8.956406 7.685648 9.113516 8.221649 48 H 2.676179 8.048936 6.776247 8.410547 6.060083 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357777 4.701720 43 H 6.815414 5.592393 6.667609 8.347276 9.354872 44 H 7.266355 8.338939 3.662965 4.661075 7.154619 45 H 8.031780 6.782167 7.433346 9.307405 11.178187 46 H 5.501034 4.869587 4.466208 6.052936 9.516954 47 H 9.758059 8.562468 8.810656 10.753764 13.285688 48 H 7.826475 7.161983 6.521031 8.117802 11.943927 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610396 0.000000 44 H 5.807101 4.167826 9.291376 0.000000 45 H 11.654816 9.148516 2.249663 10.009576 0.000000 46 H 8.508377 8.075563 4.798840 7.532952 4.298456 47 H 13.207278 11.061231 4.700576 11.198725 2.451503 48 H 10.550649 10.212733 6.348172 9.066522 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012655678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 997. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3064 361. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003081 -0.000002122 2 9 0.000000277 -0.000002319 -0.000000825 3 9 -0.000000267 0.000001399 -0.000000249 4 8 -0.000000208 0.000001513 0.000000627 5 7 -0.000000004 -0.000001048 0.000002987 6 7 0.000000001 -0.000000199 -0.000001396 7 7 -0.000000236 0.000000168 0.000003961 8 7 -0.000000101 -0.000001033 0.000005152 9 7 -0.000000309 0.000002424 -0.000000012 10 6 -0.000000143 0.000000065 0.000000119 11 6 0.000000123 -0.000000366 -0.000001636 12 6 0.000000080 -0.000001238 0.000001294 13 6 -0.000000171 0.000000372 -0.000000005 14 6 -0.000000031 0.000001106 -0.000002849 15 6 0.000000175 -0.000001144 -0.000001666 16 6 0.000000228 -0.000000712 -0.000000553 17 6 -0.000000096 0.000001974 0.000000552 18 6 0.000000254 -0.000001204 -0.000001434 19 6 0.000000165 -0.000000495 -0.000000393 20 6 -0.000000270 0.000002378 0.000000183 21 6 0.000000315 -0.000002070 0.000003746 22 6 0.000000396 -0.000002841 -0.000001848 23 6 -0.000000119 0.000001081 -0.000000090 24 6 0.000000092 -0.000000436 -0.000001168 25 6 -0.000000312 0.000000474 0.000005122 26 6 0.000000224 -0.000001341 -0.000001280 27 6 -0.000000135 0.000001211 -0.000000724 28 6 0.000000121 -0.000000611 -0.000000972 29 6 -0.000000242 0.000001968 -0.000000494 30 6 -0.000000137 0.000001021 -0.000000497 31 6 -0.000000117 0.000001842 -0.000000315 32 1 0.000000273 -0.000001342 -0.000002161 33 1 0.000000111 -0.000001506 0.000001443 34 1 0.000000303 -0.000002494 0.000000847 35 1 -0.000000157 0.000002062 -0.000002451 36 1 -0.000000065 0.000001576 -0.000002910 37 1 0.000000073 0.000000716 -0.000004104 38 1 -0.000000234 0.000001507 0.000001797 39 1 -0.000000408 0.000002947 0.000000633 40 1 0.000000184 -0.000001459 -0.000000834 41 1 -0.000000469 0.000003574 0.000000512 42 1 0.000000223 -0.000003032 0.000003441 43 1 0.000000536 -0.000003814 -0.000002010 44 1 -0.000000366 0.000001193 0.000006076 45 1 0.000000371 -0.000002632 -0.000001611 46 1 -0.000000212 0.000001918 -0.000000655 47 1 0.000000194 -0.000001321 -0.000001098 48 1 -0.000000379 0.000003252 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000038 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= -4.46D-11 DEPred=-1.34D-12 R= 3.32D+01 Trust test= 3.32D+01 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.67096004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29582 0.70418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 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D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.060937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714513 2.562700 2 9 0 -3.569188 -1.142763 1.731908 3 9 0 -7.010343 -1.112180 -1.438203 4 8 0 -0.873558 0.290269 -1.258482 5 7 0 -2.130712 2.040710 0.730747 6 7 0 1.550275 -1.017724 0.229860 7 7 0 -1.823373 2.743140 -0.382146 8 7 0 -3.484780 3.761558 0.751150 9 7 0 8.660958 0.929676 -1.670678 10 6 0 -1.561303 -0.209816 -0.138801 11 6 0 -0.886715 -1.562265 0.256175 12 6 0 -1.438145 0.801592 1.025629 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513699 -0.940734 15 6 0 0.478423 -1.383336 0.866208 16 6 0 -3.968980 -0.907491 0.461856 17 6 0 -3.519363 -0.242483 -1.770090 18 6 0 2.652168 -0.968559 1.055227 19 6 0 -5.304170 -1.134883 0.170775 20 6 0 -4.851002 -0.456607 -2.113592 21 6 0 -3.122144 2.659646 1.390300 22 6 0 2.404218 -1.316040 2.361013 23 6 0 -5.722417 -0.899783 -1.130729 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665696 3.762724 -0.326433 26 6 0 5.113811 -0.522487 1.273533 27 6 0 4.033861 -0.212298 -0.863929 28 6 0 6.325764 -0.139219 0.723644 29 6 0 5.240867 0.172599 -1.425714 30 6 0 6.396816 0.211579 -0.633212 31 6 0 7.644689 0.607346 -1.205051 32 1 0 -1.527031 -2.012005 1.020954 33 1 0 -0.380153 1.026614 1.182500 34 1 0 -1.859325 0.401280 1.947618 35 1 0 -0.152186 -2.100517 -1.710749 36 1 0 -1.796841 -2.677964 -1.370244 37 1 0 -0.403921 -3.479713 -0.623558 38 1 0 -1.072260 1.245531 -1.315176 39 1 0 -2.815623 0.095720 -2.522176 40 1 0 -5.989075 -1.482686 0.934832 41 1 0 -5.210876 -0.286117 -3.121965 42 1 0 -3.535537 2.282942 2.315544 43 1 0 3.087329 -1.361051 3.197086 44 1 0 -2.680000 4.529054 -1.089425 45 1 0 5.080902 -0.791510 2.324003 46 1 0 3.135420 -0.243987 -1.469682 47 1 0 7.219379 -0.110135 1.337844 48 1 0 5.294575 0.443814 -2.474759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611010 4.273456 6.297563 0.000000 5 N 5.075917 3.634011 6.201279 2.932833 0.000000 6 N 2.562360 5.336730 8.722130 3.130651 4.811920 7 N 5.930665 4.755768 6.548542 2.772488 1.351441 8 N 7.156478 5.002136 6.401264 4.786120 2.189802 9 N 9.352683 12.862701 15.805471 9.564818 11.111318 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372189 4.139045 2.420111 2.919235 14 C 3.916174 4.081850 6.380765 2.822739 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229513 1.352117 3.591937 3.738425 3.484741 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260472 9.980077 4.400982 5.660118 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959274 3.843807 6.111071 4.205488 1.342024 22 C 1.711993 6.008941 10.154288 5.140504 5.872915 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641547 11.141221 5.201009 6.619005 25 C 7.072798 5.396005 6.623948 4.017265 2.090255 26 C 4.702403 8.717185 12.437699 6.551355 7.703747 27 C 4.977178 8.087675 11.095676 4.948839 6.754332 28 C 6.077503 9.996688 13.545184 7.479540 8.732934 29 C 6.294682 9.450811 12.318400 6.117844 7.904451 30 C 6.767070 10.331954 13.496380 7.297637 8.827506 31 C 8.191640 11.723466 14.757409 8.524314 10.067786 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270991 3.895894 7.443248 2.596929 2.072904 34 H 3.416334 2.313921 6.347231 3.356059 2.059650 35 H 4.384976 4.944197 6.934365 2.537869 5.198580 36 H 4.784385 3.888624 5.443979 3.110522 5.176052 37 H 3.821410 4.585681 7.064961 3.851811 5.940625 38 H 5.208253 4.606877 6.390209 0.977354 2.436889 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938235 2.570356 2.609897 5.841447 5.229047 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866810 3.475229 6.139361 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186079 6.699460 44 H 8.005958 6.396880 7.120185 4.610760 3.131548 45 H 4.433124 8.677442 12.667092 7.032783 7.909951 46 H 4.909745 7.483965 10.182890 4.049931 6.147672 47 H 6.775522 10.845035 14.532568 8.508635 9.613476 48 H 7.118557 9.938791 12.446148 6.288782 8.243800 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717750 12.704478 0.000000 10 C 3.235822 2.974533 4.501509 10.399024 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588009 2.428959 3.609080 10.453629 1.547259 13 C 4.676164 3.424827 4.416699 11.841527 1.535095 14 C 3.026057 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525229 4.317762 4.702994 12.939792 2.577683 17 C 5.504728 3.703608 4.731827 12.236995 2.548759 18 C 1.377612 5.989425 7.754263 6.865815 4.444629 19 C 6.855701 5.240298 5.255677 14.236508 3.867899 20 C 6.839808 4.733162 5.278846 13.590107 3.844845 21 C 6.058149 2.198941 1.324473 12.296499 3.606686 22 C 2.315172 6.471042 7.940652 7.774611 4.816446 23 C 7.399809 5.388302 5.502416 14.509305 4.332995 24 C 2.454827 6.710394 8.605260 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752712 4.127465 26 C 3.746104 7.844113 9.620899 4.833157 6.830050 27 C 2.830774 6.578291 8.656210 4.833733 5.641956 28 C 4.880664 8.714310 10.557632 3.511189 7.934394 29 C 4.216428 7.589480 9.682783 3.511438 6.933390 30 C 5.073957 8.604845 10.590787 2.591975 7.984590 31 C 6.468516 9.740790 11.732044 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968736 2.734494 4.159890 9.481124 2.160950 34 H 4.073038 3.303543 3.919835 11.137667 2.194401 35 H 2.799425 5.293304 7.178513 9.319613 2.833969 36 H 4.064470 5.510481 6.986908 11.066657 2.768336 37 H 3.257084 6.387254 7.988586 10.134654 3.502392 38 H 3.793040 1.917694 4.052203 9.744829 1.934180 39 H 5.279633 3.545859 4.959919 11.538303 2.710562 40 H 7.586499 6.078248 5.814406 15.074204 4.730544 41 H 7.581765 5.306429 5.862090 14.000435 4.714285 42 H 6.411705 3.228129 2.153186 12.902549 4.016870 43 H 3.359291 7.332822 8.684258 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912628 4.961054 45 H 4.111195 8.214987 9.827268 5.633539 7.107928 46 H 2.449448 5.890271 8.050064 5.652385 4.881763 47 H 5.847228 9.636956 11.397949 3.494361 8.904537 48 H 4.844671 7.767311 9.924263 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585996 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942847 5.583405 7.054602 5.333734 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689003 8.337946 6.626002 4.732209 27 C 5.223898 5.877180 7.086936 5.359098 4.123814 28 C 7.366372 7.826532 9.445904 7.698087 5.979929 29 C 6.586787 7.142403 8.357140 6.633828 5.509511 30 C 7.548997 8.030348 9.460030 7.706643 6.310261 31 C 8.923410 9.354760 10.760559 9.011841 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733029 3.787252 3.751532 39 H 3.766807 3.870739 2.131098 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873558 3.943598 6.408217 5.626193 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982585 45 H 6.362580 6.835328 8.594929 6.947801 4.863973 46 H 4.570996 5.313878 6.256698 4.578289 3.716736 47 H 8.305868 8.710995 10.422560 8.681284 6.876334 48 H 7.049163 7.596726 8.616377 6.950448 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309083 6.827798 4.543889 4.997724 22 C 6.662684 7.301188 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925292 7.809831 1.470284 9.276089 9.178011 25 C 4.912317 4.342186 7.250772 5.585277 5.076638 26 C 9.127110 9.158260 2.511240 10.494067 10.524944 27 C 8.141650 7.607445 2.482774 9.440370 8.975641 28 C 10.326690 10.156569 3.780616 11.685563 11.535629 29 C 9.463128 8.776817 3.762801 10.745050 10.134836 30 C 10.483379 9.991460 4.273868 11.805611 11.364480 31 C 11.830073 11.210599 5.702421 13.137778 12.573772 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632064 5.471891 5.749144 34 H 2.893271 4.122075 4.798582 4.169404 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352776 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715225 4.803169 7.102700 4.405636 5.371482 43 H 7.581471 8.341007 2.220580 8.923395 9.593666 44 H 5.798617 4.892381 7.953319 6.368245 5.533442 45 H 9.240206 9.540837 2.745885 10.611504 10.883341 46 H 7.392129 6.661559 2.670899 8.643579 8.015158 47 H 11.250889 11.180221 4.655769 12.619487 12.558923 48 H 9.811380 8.868656 4.630109 11.037415 10.191856 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823626 2.538609 9.812087 0.000000 25 C 2.091004 7.662913 5.632886 7.947035 0.000000 26 C 8.830094 3.025597 11.106154 1.403782 9.024613 27 C 8.033556 3.778126 9.784108 1.403217 7.808570 28 C 9.876287 4.409582 12.213755 2.425957 9.857696 29 C 9.168168 4.960033 11.019556 2.426841 8.752780 30 C 10.034852 5.219181 12.180249 2.803777 9.738269 31 C 11.263769 6.624105 13.452007 4.232348 10.818152 32 H 4.950266 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664014 3.871289 34 H 2.646797 4.614963 5.108078 6.065510 4.137735 35 H 6.410640 4.871329 5.727623 4.901476 6.527761 36 H 6.153625 5.781523 4.316184 6.398550 6.582318 37 H 7.009714 4.634089 5.932930 5.355599 7.593208 38 H 3.677139 5.671147 5.124485 5.635214 3.138935 39 H 4.687765 7.285968 3.372922 7.434888 4.276761 40 H 5.058226 8.515229 2.162735 9.990026 6.336400 41 H 5.779348 9.439992 2.145526 9.850676 5.539500 42 H 1.081145 6.945173 5.175807 8.213262 3.150622 43 H 7.614988 1.080595 9.826209 2.948837 8.471455 44 H 3.136752 8.480561 6.223365 8.508586 1.081491 45 H 8.948310 2.727845 11.342777 2.165836 9.368865 46 H 7.467777 4.044524 8.888545 2.147345 7.142387 47 H 10.706145 5.068221 13.198768 3.408811 10.746328 48 H 9.523117 5.902198 11.179704 3.409988 8.887991 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708909 5.020587 6.821953 6.255237 7.063173 34 H 7.066283 6.558271 8.293728 7.864121 8.652199 35 H 6.255145 4.669632 7.192829 5.859464 7.028250 36 H 7.706669 6.350823 8.763921 7.593295 8.719443 37 H 6.541369 5.516130 7.632988 6.771002 7.737942 38 H 6.935040 5.329292 7.797761 6.404606 7.571079 39 H 8.812803 7.054082 9.703375 8.131123 9.404820 40 H 11.149474 10.262001 12.389703 11.594125 12.599190 41 H 11.223878 9.516793 12.161594 10.598426 11.881924 42 H 9.152455 8.580854 10.278437 9.771173 10.565858 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583586 8.222359 10.304551 9.046100 10.061676 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382976 3.251866 0.000000 34 H 10.015392 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266357 4.749417 0.000000 36 H 9.998152 2.496823 4.716715 4.527013 1.776029 37 H 9.045568 2.473855 4.854832 4.877628 1.774130 38 H 8.740973 4.034335 2.601023 3.460932 3.492714 39 H 10.555316 4.319346 4.530198 4.581149 3.546232 40 H 13.958039 4.494155 6.149628 4.650795 6.438174 41 H 13.028369 5.806306 6.602088 6.116052 5.556431 42 H 11.840594 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143113 4.667219 5.397811 5.926897 44 H 11.045015 6.969110 4.766342 5.189957 7.122295 45 H 4.580832 6.844875 5.867855 7.052032 6.736314 46 H 4.596554 5.573831 4.583421 6.086196 3.783274 47 H 2.676188 8.956406 7.685651 9.113519 8.221649 48 H 2.676179 8.048936 6.776263 8.410560 6.060077 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420177 7.187039 4.508445 5.357775 4.701719 43 H 6.815415 5.592394 6.667605 8.347274 9.354875 44 H 7.266356 8.338939 3.662965 4.661074 7.154621 45 H 8.031781 6.782170 7.433341 9.307401 11.178188 46 H 5.501029 4.869577 4.466218 6.052937 9.516956 47 H 9.758059 8.562468 8.810654 10.753762 13.285690 48 H 7.826470 7.161973 6.521041 8.117803 11.943930 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610398 0.000000 44 H 5.807101 4.167826 9.291372 0.000000 45 H 11.654814 9.148516 2.249663 10.009570 0.000000 46 H 8.508377 8.075578 4.798840 7.532969 4.298456 47 H 13.207275 11.061236 4.700575 11.198724 2.451503 48 H 10.550649 10.212750 6.348172 9.066542 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011385010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1450 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2432 764. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000444 -0.000003156 -0.000002075 2 9 0.000000326 -0.000002324 -0.000000728 3 9 -0.000000104 0.000001426 -0.000000198 4 8 -0.000000189 0.000001463 0.000000584 5 7 0.000000021 -0.000000969 0.000002863 6 7 0.000000120 -0.000000222 -0.000001359 7 7 -0.000000176 0.000000450 0.000003653 8 7 -0.000000057 -0.000001146 0.000005296 9 7 -0.000000279 0.000002437 -0.000000027 10 6 0.000000059 0.000000090 0.000000056 11 6 0.000000111 -0.000000389 -0.000001691 12 6 0.000000123 -0.000001403 0.000001330 13 6 0.000000024 0.000000446 0.000000011 14 6 -0.000000019 0.000001090 -0.000002862 15 6 0.000000222 -0.000001052 -0.000001646 16 6 0.000000044 -0.000000809 -0.000000322 17 6 -0.000000339 0.000001995 0.000000211 18 6 0.000000180 -0.000001203 -0.000001487 19 6 0.000000024 -0.000000479 -0.000000544 20 6 -0.000000305 0.000002333 0.000000314 21 6 -0.000000045 -0.000001823 0.000003951 22 6 0.000000401 -0.000002813 -0.000001874 23 6 -0.000000127 0.000001109 -0.000000182 24 6 0.000000097 -0.000000448 -0.000001160 25 6 -0.000000152 0.000000143 0.000005136 26 6 0.000000194 -0.000001355 -0.000001280 27 6 -0.000000106 0.000001227 -0.000000749 28 6 0.000000110 -0.000000618 -0.000000997 29 6 -0.000000208 0.000001971 -0.000000430 30 6 -0.000000095 0.000001065 -0.000000604 31 6 -0.000000256 0.000001797 -0.000000244 32 1 0.000000219 -0.000001355 -0.000002116 33 1 0.000000140 -0.000001498 0.000001430 34 1 0.000000250 -0.000002523 0.000000908 35 1 -0.000000157 0.000002076 -0.000002439 36 1 -0.000000089 0.000001576 -0.000002912 37 1 0.000000066 0.000000729 -0.000004098 38 1 -0.000000271 0.000001547 0.000001833 39 1 -0.000000367 0.000002944 0.000000654 40 1 0.000000216 -0.000001450 -0.000000817 41 1 -0.000000436 0.000003568 0.000000552 42 1 0.000000237 -0.000003036 0.000003447 43 1 0.000000531 -0.000003812 -0.000002015 44 1 -0.000000376 0.000001189 0.000006080 45 1 0.000000384 -0.000002647 -0.000001612 46 1 -0.000000205 0.000001929 -0.000000643 47 1 0.000000207 -0.000001335 -0.000001080 48 1 -0.000000390 0.000003266 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000021 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 5.68D-11 DEPred=-3.06D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.16680558D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88008 0.11992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 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2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 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0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D87 -3.14071 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11816 0.00000 0.00000 -0.00000 -0.00000 -3.11816 D90 0.02378 0.00000 0.00000 -0.00000 -0.00000 0.02378 D91 0.02252 0.00000 0.00000 -0.00000 0.00000 0.02252 D92 -3.11873 0.00000 0.00000 -0.00000 0.00000 -3.11873 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00055 D107 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 -0.00000 0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.262799D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562698 2 9 0 -3.569186 -1.142759 1.731910 3 9 0 -7.010345 -1.112177 -1.438198 4 8 0 -0.873559 0.290266 -1.258485 5 7 0 -2.130709 2.040710 0.730744 6 7 0 1.550275 -1.017725 0.229860 7 7 0 -1.823372 2.743138 -0.382150 8 7 0 -3.484775 3.761559 0.751148 9 7 0 8.660956 0.929684 -1.670673 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438142 0.801591 1.025626 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940735 15 6 0 0.478422 -1.383339 0.866207 16 6 0 -3.968980 -0.907488 0.461857 17 6 0 -3.519364 -0.242484 -1.770090 18 6 0 2.652167 -0.968561 1.055227 19 6 0 -5.304170 -1.134879 0.170778 20 6 0 -4.851004 -0.456608 -2.113590 21 6 0 -3.122139 2.659647 1.390299 22 6 0 2.404217 -1.316045 2.361012 23 6 0 -5.722418 -0.899781 -1.130725 24 6 0 3.948875 -0.565543 0.491437 25 6 0 -2.665693 3.762723 -0.326436 26 6 0 5.113810 -0.522488 1.273534 27 6 0 4.033860 -0.212295 -0.863928 28 6 0 6.325763 -0.139218 0.723646 29 6 0 5.240866 0.172604 -1.425712 30 6 0 6.396815 0.211583 -0.633210 31 6 0 7.644687 0.607353 -1.205048 32 1 0 -1.527032 -2.012006 1.020953 33 1 0 -0.380150 1.026613 1.182495 34 1 0 -1.859322 0.401280 1.947616 35 1 0 -0.152187 -2.100520 -1.710750 36 1 0 -1.796842 -2.677965 -1.370245 37 1 0 -0.403923 -3.479715 -0.623559 38 1 0 -1.072260 1.245528 -1.315179 39 1 0 -2.815624 0.095717 -2.522177 40 1 0 -5.989074 -1.482681 0.934837 41 1 0 -5.210879 -0.286119 -3.121963 42 1 0 -3.535530 2.282945 2.315544 43 1 0 3.087328 -1.361057 3.197085 44 1 0 -2.679998 4.529052 -1.089429 45 1 0 5.080901 -0.791514 2.324003 46 1 0 3.135419 -0.243984 -1.469680 47 1 0 7.219378 -0.110135 1.337846 48 1 0 5.294574 0.443821 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075919 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336728 8.722130 3.130652 4.811918 7 N 5.930668 4.755767 6.548541 2.772488 1.351441 8 N 7.156480 5.002135 6.401264 4.786120 2.189802 9 N 9.352683 12.862697 15.805472 9.564817 11.111311 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839990 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959276 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140506 5.872916 23 C 7.497789 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641544 11.141221 5.201010 6.619001 25 C 7.072801 5.396003 6.623947 4.017265 2.090255 26 C 4.702403 8.717182 12.437699 6.551356 7.703743 27 C 4.977178 8.087672 11.095677 4.948838 6.754326 28 C 6.077503 9.996685 13.545184 7.479540 8.732929 29 C 6.294682 9.450808 12.318401 6.117842 7.904444 30 C 6.767070 10.331951 13.496381 7.297636 8.827499 31 C 8.191640 11.723462 14.757409 8.524313 10.067779 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270995 3.895893 7.443248 2.596929 2.072904 34 H 3.416335 2.313920 6.347230 3.356059 2.059650 35 H 4.384975 4.944198 6.934367 2.537869 5.198579 36 H 4.784384 3.888627 5.443980 3.110521 5.176052 37 H 3.821408 4.585683 7.064962 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866811 3.475228 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186081 6.699461 44 H 8.005962 6.396878 7.120183 4.610760 3.131548 45 H 4.433125 8.677440 12.667092 7.032784 7.909949 46 H 4.909745 7.483963 10.182891 4.049929 6.147666 47 H 6.775523 10.845032 14.532568 8.508635 9.613472 48 H 7.118557 9.938788 12.446149 6.288780 8.243792 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613555 10.717744 12.704469 0.000000 10 C 3.235821 2.974532 4.501509 10.399022 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453622 1.547259 13 C 4.676163 3.424827 4.416699 11.841526 1.535095 14 C 3.026058 5.383570 7.029998 10.099502 2.553918 15 C 1.299030 4.887173 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939790 2.577683 17 C 5.504728 3.703608 4.731828 12.236996 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444629 19 C 6.855701 5.240297 5.255676 14.236507 3.867899 20 C 6.839809 4.733161 5.278848 13.590108 3.844845 21 C 6.058146 2.198942 1.324473 12.296490 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502416 14.509306 4.332995 24 C 2.454826 6.710392 8.605256 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752705 4.127464 26 C 3.746104 7.844112 9.620895 4.833157 6.830050 27 C 2.830774 6.578287 8.656203 4.833733 5.641954 28 C 4.880664 8.714307 10.557626 3.511189 7.934393 29 C 4.216427 7.589474 9.682775 3.511438 6.933388 30 C 5.073957 8.604840 10.590779 2.591975 7.984588 31 C 6.468516 9.740784 11.732035 1.163403 9.303488 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481117 2.160950 34 H 4.073034 3.303544 3.919835 11.137660 2.194401 35 H 2.799426 5.293303 7.178513 9.319615 2.833969 36 H 4.064471 5.510480 6.986908 11.066659 2.768336 37 H 3.257086 6.387254 7.988587 10.134658 3.502392 38 H 3.793040 1.917693 4.052203 9.744826 1.934180 39 H 5.279634 3.545860 4.959921 11.538304 2.710563 40 H 7.586499 6.078246 5.814404 15.074202 4.730544 41 H 7.581766 5.306429 5.862092 14.000437 4.714285 42 H 6.411701 3.228129 2.153186 12.902539 4.016871 43 H 3.359291 7.332825 8.684259 7.746476 5.836374 44 H 7.099469 2.103222 2.150451 11.912621 4.961054 45 H 4.111195 8.214987 9.827266 5.633539 7.107928 46 H 2.449447 5.890265 8.050057 5.652385 4.881761 47 H 5.847228 9.636953 11.397944 3.494361 8.904536 48 H 4.844671 7.767304 9.924254 3.495017 7.272342 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689000 8.337946 6.626004 4.732208 27 C 5.223898 5.877175 7.086935 5.359100 4.123814 28 C 7.366372 7.826527 9.445903 7.698088 5.979929 29 C 6.586787 7.142397 8.357139 6.633830 5.509511 30 C 7.548997 8.030342 9.460029 7.706645 6.310261 31 C 8.923410 9.354754 10.760557 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835326 8.594929 6.947802 4.863973 46 H 4.570996 5.313872 6.256697 4.578292 3.716736 47 H 8.305868 8.710992 10.422559 8.681285 6.876334 48 H 7.049163 7.596719 8.616376 6.950450 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827795 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809831 1.470284 9.276088 9.178012 25 C 4.912315 4.342186 7.250771 5.585275 5.076638 26 C 9.127109 9.158261 2.511240 10.494065 10.524945 27 C 8.141648 7.607446 2.482774 9.440370 8.975642 28 C 10.326688 10.156569 3.780616 11.685562 11.535630 29 C 9.463127 8.776817 3.762801 10.745049 10.134837 30 C 10.483377 9.991460 4.273868 11.805609 11.364481 31 C 11.830071 11.210599 5.702421 13.137777 12.573773 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636827 4.296964 5.490141 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102696 4.405636 5.371485 43 H 7.581469 8.341008 2.220580 8.923393 9.593666 44 H 5.798615 4.892381 7.953319 6.368243 5.533441 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392128 6.661560 2.670899 8.643579 8.015159 47 H 11.250888 11.180222 4.655769 12.619485 12.558924 48 H 9.811379 8.868656 4.630109 11.037414 10.191857 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823622 2.538609 9.812086 0.000000 25 C 2.091004 7.662915 5.632885 7.947032 0.000000 26 C 8.830089 3.025597 11.106154 1.403782 9.024611 27 C 8.033549 3.778126 9.784108 1.403217 7.808564 28 C 9.876281 4.409582 12.213755 2.425957 9.857692 29 C 9.168160 4.960033 11.019557 2.426841 8.752773 30 C 10.034844 5.219181 12.180249 2.803777 9.738263 31 C 11.263760 6.624105 13.452007 4.232348 10.818145 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824873 6.132031 4.664009 3.871289 34 H 2.646796 4.614961 5.108078 6.065505 4.137734 35 H 6.410641 4.871329 5.727625 4.901478 6.527761 36 H 6.153626 5.781523 4.316185 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355601 7.593208 38 H 3.677139 5.671149 5.124485 5.635214 3.138935 39 H 4.687767 7.285970 3.372922 7.434890 4.276762 40 H 5.058225 8.515227 2.162735 9.990024 6.336398 41 H 5.779350 9.439993 2.145526 9.850677 5.539501 42 H 1.081145 6.945171 5.175808 8.213256 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471457 44 H 3.136753 8.480563 6.223363 8.508584 1.081491 45 H 8.948306 2.727845 11.342776 2.165836 9.368865 46 H 7.467770 4.044524 8.888545 2.147345 7.142381 47 H 10.706139 5.068221 13.198768 3.408811 10.746325 48 H 9.523108 5.902198 11.179705 3.409988 8.887983 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708905 5.020580 6.821948 6.255230 7.063166 34 H 7.066279 6.558265 8.293723 7.864114 8.652193 35 H 6.255146 4.669634 7.192831 5.859467 7.028252 36 H 7.706670 6.350824 8.763922 7.593297 8.719445 37 H 6.541371 5.516133 7.632991 6.771006 7.737946 38 H 6.935040 5.329291 7.797761 6.404604 7.571077 39 H 8.812805 7.054084 9.703377 8.131124 9.404821 40 H 11.149472 10.262000 12.389701 11.594124 12.599188 41 H 11.223880 9.516794 12.161595 10.598428 11.881926 42 H 9.152449 8.580846 10.278429 9.771165 10.565849 43 H 2.917169 4.325205 4.254204 5.325419 5.300666 44 H 9.583585 8.222354 10.304548 9.046094 10.061671 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382968 3.251867 0.000000 34 H 10.015385 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854831 4.877628 1.774130 38 H 8.740971 4.034335 2.601023 3.460932 3.492713 39 H 10.555317 4.319345 4.530199 4.581150 3.546233 40 H 13.958037 4.494155 6.149627 4.650794 6.438176 41 H 13.028371 5.806305 6.602088 6.116052 5.556433 42 H 11.840584 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667221 5.397810 5.926897 44 H 11.045009 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867854 7.052029 6.736314 46 H 4.596554 5.573832 4.583413 6.086190 3.783277 47 H 2.676188 8.956406 7.685646 9.113515 8.221650 48 H 2.676179 8.048936 6.776254 8.410553 6.060080 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357777 4.701719 43 H 6.815414 5.592393 6.667608 8.347275 9.354873 44 H 7.266355 8.338939 3.662965 4.661075 7.154619 45 H 8.031782 6.782171 7.433343 9.307403 11.178186 46 H 5.501031 4.869581 4.466215 6.052938 9.516955 47 H 9.758060 8.562470 8.810654 10.753763 13.285688 48 H 7.826472 7.161978 6.521037 8.117804 11.943929 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610396 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654815 9.148511 2.249663 10.009570 0.000000 46 H 8.508378 8.075571 4.798840 7.532964 4.298456 47 H 13.207277 11.061228 4.700575 11.198722 2.451503 48 H 10.550651 10.212741 6.348173 9.066534 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012364210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1313 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2357 2250. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003132 -0.000002070 2 9 0.000000307 -0.000002323 -0.000000762 3 9 -0.000000115 0.000001422 -0.000000201 4 8 -0.000000209 0.000001474 0.000000610 5 7 0.000000079 -0.000001064 0.000002900 6 7 0.000000135 -0.000000225 -0.000001354 7 7 -0.000000221 0.000000457 0.000003704 8 7 -0.000000071 -0.000001116 0.000005243 9 7 -0.000000292 0.000002430 -0.000000022 10 6 0.000000050 0.000000091 0.000000062 11 6 0.000000111 -0.000000404 -0.000001689 12 6 0.000000128 -0.000001396 0.000001322 13 6 0.000000022 0.000000440 0.000000019 14 6 -0.000000018 0.000001097 -0.000002856 15 6 0.000000191 -0.000001070 -0.000001662 16 6 0.000000044 -0.000000819 -0.000000314 17 6 -0.000000336 0.000002000 0.000000224 18 6 0.000000180 -0.000001191 -0.000001502 19 6 0.000000049 -0.000000478 -0.000000539 20 6 -0.000000308 0.000002333 0.000000318 21 6 -0.000000023 -0.000001795 0.000003888 22 6 0.000000423 -0.000002809 -0.000001883 23 6 -0.000000126 0.000001106 -0.000000184 24 6 0.000000091 -0.000000445 -0.000001156 25 6 -0.000000164 0.000000181 0.000005150 26 6 0.000000157 -0.000001361 -0.000001288 27 6 -0.000000122 0.000001213 -0.000000695 28 6 0.000000118 -0.000000626 -0.000000948 29 6 -0.000000261 0.000001967 -0.000000474 30 6 -0.000000128 0.000001044 -0.000000571 31 6 -0.000000145 0.000001832 -0.000000291 32 1 0.000000228 -0.000001353 -0.000002121 33 1 0.000000137 -0.000001491 0.000001434 34 1 0.000000252 -0.000002518 0.000000905 35 1 -0.000000155 0.000002075 -0.000002445 36 1 -0.000000090 0.000001578 -0.000002912 37 1 0.000000068 0.000000725 -0.000004098 38 1 -0.000000258 0.000001547 0.000001812 39 1 -0.000000361 0.000002951 0.000000660 40 1 0.000000213 -0.000001454 -0.000000821 41 1 -0.000000437 0.000003570 0.000000551 42 1 0.000000236 -0.000003055 0.000003453 43 1 0.000000529 -0.000003813 -0.000002013 44 1 -0.000000376 0.000001187 0.000006091 45 1 0.000000382 -0.000002638 -0.000001615 46 1 -0.000000201 0.000001928 -0.000000649 47 1 0.000000215 -0.000001329 -0.000001086 48 1 -0.000000380 0.000003261 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000019 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 Trust test= 0.00D+00 RLast= 8.19D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.56954091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930375D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 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0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.700226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714506 2.562692 2 9 0 -3.569188 -1.142780 1.731899 3 9 0 -7.010341 -1.112178 -1.438215 4 8 0 -0.873560 0.290288 -1.258474 5 7 0 -2.130723 2.040707 0.730768 6 7 0 1.550279 -1.017720 0.229853 7 7 0 -1.823385 2.743149 -0.382116 8 7 0 -3.484800 3.761548 0.751186 9 7 0 8.660975 0.929634 -1.670685 10 6 0 -1.561304 -0.209809 -0.138799 11 6 0 -0.886712 -1.562260 0.256165 12 6 0 -1.438151 0.801588 1.025641 13 6 0 -3.038210 -0.457599 -0.476239 14 6 0 -0.805306 -2.513684 -0.940751 15 6 0 0.478425 -1.383332 0.866199 16 6 0 -3.968980 -0.907497 0.461848 17 6 0 -3.519362 -0.242466 -1.770090 18 6 0 2.652169 -0.968553 1.055221 19 6 0 -5.304169 -1.134891 0.170764 20 6 0 -4.851001 -0.456592 -2.113596 21 6 0 -3.122160 2.659631 1.390326 22 6 0 2.404217 -1.316031 2.361007 23 6 0 -5.722415 -0.899780 -1.130738 24 6 0 3.948880 -0.565542 0.491431 25 6 0 -2.665713 3.762729 -0.326395 26 6 0 5.113798 -0.522411 1.273548 27 6 0 4.033884 -0.212379 -0.863954 28 6 0 6.325754 -0.139154 0.723659 29 6 0 5.240893 0.172507 -1.425740 30 6 0 6.396827 0.211559 -0.633218 31 6 0 7.644703 0.607314 -1.205058 32 1 0 -1.527027 -2.012008 1.020941 33 1 0 -0.380161 1.026613 1.182514 34 1 0 -1.859331 0.401267 1.947625 35 1 0 -0.152183 -2.100494 -1.710763 36 1 0 -1.796836 -2.677948 -1.370261 37 1 0 -0.403913 -3.479699 -0.623583 38 1 0 -1.072266 1.245550 -1.315160 39 1 0 -2.815623 0.095746 -2.522173 40 1 0 -5.989073 -1.482703 0.934817 41 1 0 -5.210875 -0.286093 -3.121968 42 1 0 -3.535553 2.282916 2.315565 43 1 0 3.087328 -1.361046 3.197080 44 1 0 -2.680018 4.529066 -1.089380 45 1 0 5.080873 -0.791362 2.324036 46 1 0 3.135455 -0.244124 -1.469723 47 1 0 7.219356 -0.110012 1.337875 48 1 0 5.294616 0.443656 -2.474801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611003 4.273457 6.297563 0.000000 5 N 5.075904 3.634011 6.201277 2.932834 0.000000 6 N 2.562361 5.336734 8.722131 3.130654 4.811930 7 N 5.930652 4.755769 6.548542 2.772489 1.351441 8 N 7.156465 5.002135 6.401259 4.786120 2.189802 9 N 9.352683 12.862712 15.805479 9.564833 11.111355 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672580 2.969965 6.386109 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420111 2.919235 14 C 3.916179 4.081848 6.380763 2.822741 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400981 5.660122 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959261 3.843805 6.111067 4.205488 1.342025 22 C 1.711993 6.008941 10.154287 5.140499 5.872909 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641552 11.141223 5.201013 6.619017 25 C 7.072785 5.396004 6.623946 4.017266 2.090255 26 C 4.702403 8.717178 12.437694 6.551341 7.703718 27 C 4.977179 8.087695 11.095689 4.948871 6.754400 28 C 6.077503 9.996685 13.545180 7.479532 8.732918 29 C 6.294682 9.450831 12.318413 6.117875 7.904520 30 C 6.767070 10.331963 13.496386 7.297648 8.827534 31 C 8.191641 11.723476 14.757415 8.524327 10.067820 32 H 2.767166 2.330545 6.076502 3.305045 4.107693 33 H 3.270977 3.895894 7.443248 2.596929 2.072904 34 H 3.416323 2.313921 6.347230 3.356059 2.059650 35 H 4.384981 4.944195 6.934362 2.537871 5.198581 36 H 4.784389 3.888620 5.443976 3.110524 5.176051 37 H 3.821419 4.585679 7.064960 3.851812 5.940625 38 H 5.208244 4.606877 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866797 3.475225 6.139355 4.881652 2.131617 43 H 2.446110 6.819355 11.113542 6.186073 6.699453 44 H 8.005946 6.396880 7.120183 4.610761 3.131548 45 H 4.433124 8.677424 12.667080 7.032753 7.909882 46 H 4.909747 7.483997 10.182911 4.049991 6.147784 47 H 6.775522 10.845025 14.532560 8.508617 9.613437 48 H 7.118558 9.938820 12.446168 6.288829 8.243902 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961695 2.254287 0.000000 9 N 7.613556 10.717791 12.704528 0.000000 10 C 3.235826 2.974534 4.501508 10.399038 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588018 2.428959 3.609080 10.453655 1.547259 13 C 4.676166 3.424828 4.416696 11.841539 1.535095 14 C 3.026054 5.383572 7.029997 10.099491 2.553919 15 C 1.299030 4.887173 6.495395 8.873540 2.558842 16 C 5.525232 4.317763 4.702991 12.939803 2.577683 17 C 5.504730 3.703608 4.731824 12.237006 2.548759 18 C 1.377612 5.989428 7.754268 6.865815 4.444630 19 C 6.855704 5.240299 5.255673 14.236518 3.867899 20 C 6.839809 4.733162 5.278842 13.590117 3.844845 21 C 6.058159 2.198942 1.324473 12.296542 3.606685 22 C 2.315172 6.471035 7.940646 7.774611 4.816442 23 C 7.399810 5.388303 5.502411 14.509314 4.332995 24 C 2.454827 6.710407 8.605275 5.395752 5.557505 25 C 6.398178 1.323693 1.353545 11.752761 4.127465 26 C 3.746105 7.844081 9.620865 4.833157 6.830039 27 C 2.830774 6.578367 8.656291 4.833733 5.641984 28 C 4.880665 8.714292 10.557614 3.511189 7.934388 29 C 4.216428 7.589557 9.682868 3.511438 6.933417 30 C 5.073958 8.604875 10.590823 2.591975 7.984601 31 C 6.468517 9.740827 11.732089 1.163403 9.303503 32 H 3.329300 4.966680 6.102424 10.940452 2.143383 33 H 2.968747 2.734494 4.159891 9.481154 2.160950 34 H 4.073046 3.303544 3.919835 11.137691 2.194402 35 H 2.799422 5.293307 7.178513 9.319605 2.833970 36 H 4.064468 5.510483 6.986906 11.066649 2.768336 37 H 3.257078 6.387256 7.988585 10.134635 3.502392 38 H 3.793045 1.917695 4.052203 9.744853 1.934180 39 H 5.279635 3.545860 4.959917 11.538314 2.710563 40 H 7.586502 6.078248 5.814402 15.074214 4.730544 41 H 7.581766 5.306429 5.862086 14.000443 4.714285 42 H 6.411714 3.228129 2.153186 12.902591 4.016869 43 H 3.359291 7.332814 8.684252 7.746476 5.836370 44 H 7.099480 2.103222 2.150451 11.912680 4.961054 45 H 4.111197 8.214914 9.827187 5.633538 7.107902 46 H 2.449447 5.890398 8.050194 5.652385 4.881812 47 H 5.847229 9.636912 11.397901 3.494361 8.904523 48 H 4.844671 7.767428 9.924391 3.495017 7.272384 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815226 4.491028 17 C 3.574691 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634313 6.129023 5.439161 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583415 7.054606 5.333731 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174340 6.688981 8.337937 6.626016 4.732209 27 C 5.223898 5.877233 7.086958 5.359073 4.123815 28 C 7.366373 7.826520 9.445898 7.698096 5.979929 29 C 6.586788 7.142454 8.357161 6.633805 5.509512 30 C 7.548998 8.030369 9.460039 7.706636 6.310262 31 C 8.923411 9.354784 10.760569 9.011833 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236817 3.133588 35 H 2.167495 4.190907 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147911 5.092851 3.427756 5.608219 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103220 2.873557 3.943594 6.408214 5.626193 43 H 4.947976 5.465537 7.199424 5.796794 3.498554 44 H 6.490815 4.462021 5.036970 7.289510 6.982585 45 H 6.362582 6.835276 8.594908 6.947829 4.863974 46 H 4.570996 5.313965 6.256735 4.578243 3.716737 47 H 8.305870 8.710967 10.422548 8.681301 6.876335 48 H 7.049163 7.596800 8.616410 6.950412 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782007 4.309080 6.827803 4.543885 4.997720 22 C 6.662683 7.301185 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809833 1.470284 9.276093 9.178013 25 C 4.912315 4.342184 7.250776 5.585275 5.076636 26 C 9.127103 9.158251 2.511240 10.494060 10.524937 27 C 8.141669 7.607465 2.482774 9.440387 8.975657 28 C 10.326686 10.156564 3.780616 11.685560 11.535625 29 C 9.463148 8.776837 3.762802 10.745067 10.134853 30 C 10.483387 9.991468 4.273868 11.805618 11.364487 31 C 11.830083 11.210608 5.702421 13.137787 12.573780 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122076 4.798586 4.169404 5.116593 35 H 4.550980 3.846256 4.098335 5.569156 4.994354 36 H 3.348034 3.009739 5.347770 4.130032 3.849011 37 H 4.528143 4.636828 4.296962 5.490138 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715220 4.803165 7.102705 4.405630 5.371477 43 H 7.581470 8.341005 2.220580 8.923394 9.593664 44 H 5.798616 4.892380 7.953323 6.368244 5.533441 45 H 9.240188 9.540818 2.745886 10.611489 10.883325 46 H 7.392160 6.661593 2.670899 8.643606 8.015185 47 H 11.250879 11.180209 4.655769 12.619478 12.558913 48 H 9.811409 8.868687 4.630109 11.037440 10.191882 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078040 8.854812 0.000000 24 C 7.823641 2.538608 9.812089 0.000000 25 C 2.091004 7.662905 5.632884 7.947049 0.000000 26 C 8.830064 3.025596 11.106148 1.403782 9.024579 27 C 8.033628 3.778126 9.784123 1.403217 7.808652 28 C 9.876271 4.409581 12.213752 2.425958 9.857676 29 C 9.168243 4.960034 11.019572 2.426841 8.752867 30 C 10.034884 5.219181 12.180255 2.803777 9.738304 31 C 11.263807 6.624105 13.452015 4.232349 10.818195 32 H 4.950263 4.211275 4.844384 5.688427 6.038170 33 H 3.198202 3.824865 6.132031 4.664027 3.871289 34 H 2.646796 4.614958 5.108078 6.065520 4.137734 35 H 6.410640 4.871332 5.727620 4.901474 6.527763 36 H 6.153623 5.781525 4.316181 6.398547 6.582318 37 H 7.009712 4.634094 5.932929 5.355593 7.593208 38 H 3.677139 5.671140 5.124485 5.635221 3.138936 39 H 4.687763 7.285965 3.372922 7.434891 4.276760 40 H 5.058223 8.515229 2.162735 9.990029 6.336398 41 H 5.779344 9.439990 2.145526 9.850677 5.539498 42 H 1.081145 6.945168 5.175801 8.213276 3.150622 43 H 7.614982 1.080595 9.826207 2.948837 8.471447 44 H 3.136752 8.480553 6.223363 8.508600 1.081491 45 H 8.948236 2.727844 11.342762 2.165836 9.368784 46 H 7.467893 4.044525 8.888569 2.147345 7.142522 47 H 10.706103 5.068220 13.198759 3.408811 10.746279 48 H 9.523228 5.902199 11.179728 3.409988 8.888123 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810526 6.141272 8.078498 7.520844 8.394519 33 H 5.708883 5.020650 6.821940 6.255297 7.063197 34 H 7.066264 6.558317 8.293719 7.864166 8.652218 35 H 6.255159 4.669606 7.192839 5.859441 7.028244 36 H 7.706681 6.350801 8.763929 7.593274 8.719438 37 H 6.541391 5.516086 7.633003 6.770960 7.737929 38 H 6.935018 5.329343 7.797749 6.404657 7.571098 39 H 8.812794 7.054103 9.703369 8.131145 9.404828 40 H 11.149469 10.262016 12.389701 11.594141 12.599197 41 H 11.223871 9.516807 12.161589 10.598441 11.881930 42 H 9.152427 8.580921 10.278422 9.771243 10.565889 43 H 2.917167 4.325206 4.254203 5.325420 5.300666 44 H 9.583550 8.222445 10.304530 9.046192 10.061713 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383003 3.251865 0.000000 34 H 10.015414 2.606350 1.778875 0.000000 35 H 8.269183 3.059450 4.266360 4.749417 0.000000 36 H 9.998145 2.496823 4.716715 4.527012 1.776029 37 H 9.045552 2.473855 4.854832 4.877627 1.774130 38 H 8.740995 4.034335 2.601022 3.460932 3.492715 39 H 10.555326 4.319347 4.530198 4.581150 3.546232 40 H 13.958047 4.494156 6.149628 4.650795 6.438171 41 H 13.028376 5.806308 6.602088 6.116051 5.556429 42 H 11.840631 4.914936 3.580307 2.546704 6.846370 43 H 6.634978 5.143112 4.667212 5.397807 5.926900 44 H 11.045061 6.969109 4.766343 5.189957 7.122298 45 H 4.580832 6.844879 5.867793 7.051984 6.736342 46 H 4.596554 5.573828 4.583524 6.086270 3.783223 47 H 2.676188 8.956409 7.685617 9.113494 8.221667 48 H 2.676179 8.048933 6.776348 8.410625 6.060039 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171467 4.712196 2.412099 0.000000 40 H 4.931211 6.132749 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420172 7.187035 4.508445 5.357772 4.701714 43 H 6.815416 5.592398 6.667599 8.347271 9.354875 44 H 7.266357 8.338941 3.662967 4.661074 7.154620 45 H 8.031807 6.782219 7.433295 9.307381 11.178175 46 H 5.500990 4.869500 4.466311 6.052974 9.516980 47 H 9.758075 8.562497 8.810626 10.753749 13.285682 48 H 7.826437 7.161911 6.521119 8.117836 11.943953 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610393 0.000000 44 H 5.807100 4.167826 9.291364 0.000000 45 H 11.654798 9.148445 2.249660 10.009485 0.000000 46 H 8.508402 8.075685 4.798842 7.533109 4.298456 47 H 13.207265 11.061196 4.700574 11.198671 2.451502 48 H 10.550673 10.212853 6.348174 9.066685 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006497707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3496 1367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000409 -0.000003052 -0.000002198 2 9 0.000000295 -0.000002311 -0.000000784 3 9 -0.000000247 0.000001405 -0.000000238 4 8 -0.000000208 0.000001523 0.000000609 5 7 -0.000000027 -0.000000964 0.000003030 6 7 -0.000000006 -0.000000259 -0.000001336 7 7 -0.000000179 0.000000185 0.000003766 8 7 -0.000000018 -0.000001150 0.000005235 9 7 -0.000000362 0.000002418 0.000000012 10 6 -0.000000072 0.000000010 0.000000167 11 6 0.000000117 -0.000000364 -0.000001671 12 6 0.000000105 -0.000001272 0.000001263 13 6 -0.000000183 0.000000405 -0.000000094 14 6 -0.000000047 0.000001071 -0.000002870 15 6 0.000000189 -0.000001118 -0.000001627 16 6 0.000000204 -0.000000749 -0.000000482 17 6 -0.000000136 0.000001981 0.000000499 18 6 0.000000159 -0.000001145 -0.000001414 19 6 0.000000102 -0.000000474 -0.000000471 20 6 -0.000000302 0.000002347 0.000000235 21 6 0.000000174 -0.000001953 0.000003756 22 6 0.000000486 -0.000002890 -0.000001810 23 6 -0.000000082 0.000001102 -0.000000107 24 6 0.000000155 -0.000000445 -0.000001145 25 6 -0.000000290 0.000000362 0.000005189 26 6 0.000000289 -0.000001340 -0.000001306 27 6 -0.000000130 0.000001239 -0.000000795 28 6 0.000000052 -0.000000633 -0.000001030 29 6 -0.000000186 0.000001978 -0.000000389 30 6 -0.000000103 0.000001050 -0.000000552 31 6 -0.000000159 0.000001822 -0.000000294 32 1 0.000000285 -0.000001368 -0.000002137 33 1 0.000000104 -0.000001481 0.000001434 34 1 0.000000271 -0.000002491 0.000000856 35 1 -0.000000160 0.000002072 -0.000002435 36 1 -0.000000069 0.000001574 -0.000002914 37 1 0.000000069 0.000000720 -0.000004115 38 1 -0.000000222 0.000001563 0.000001778 39 1 -0.000000385 0.000002933 0.000000654 40 1 0.000000204 -0.000001455 -0.000000815 41 1 -0.000000466 0.000003572 0.000000508 42 1 0.000000220 -0.000003010 0.000003449 43 1 0.000000594 -0.000003799 -0.000002018 44 1 -0.000000376 0.000001195 0.000006066 45 1 0.000000326 -0.000002690 -0.000001583 46 1 -0.000000203 0.000001948 -0.000000653 47 1 0.000000201 -0.000001339 -0.000001088 48 1 -0.000000393 0.000003277 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000037 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= 9.09D-12 DEPred=-3.70D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.05790472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19011 0.80989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 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D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.844602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562700 2 9 0 -3.569189 -1.142768 1.731906 3 9 0 -7.010342 -1.112181 -1.438208 4 8 0 -0.873558 0.290275 -1.258479 5 7 0 -2.130717 2.040710 0.730752 6 7 0 1.550277 -1.017722 0.229859 7 7 0 -1.823378 2.743143 -0.382138 8 7 0 -3.484789 3.761554 0.751158 9 7 0 8.660963 0.929662 -1.670682 10 6 0 -1.561303 -0.209813 -0.138800 11 6 0 -0.886714 -1.562263 0.256173 12 6 0 -1.438148 0.801591 1.025633 13 6 0 -3.038210 -0.457603 -0.476237 14 6 0 -0.805309 -2.513694 -0.940737 15 6 0 0.478424 -1.383334 0.866206 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519362 -0.242479 -1.770090 18 6 0 2.652169 -0.968556 1.055226 19 6 0 -5.304170 -1.134886 0.170771 20 6 0 -4.851001 -0.456604 -2.113594 21 6 0 -3.122151 2.659642 1.390306 22 6 0 2.404218 -1.316034 2.361012 23 6 0 -5.722416 -0.899783 -1.130732 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665702 3.762725 -0.326423 26 6 0 5.113809 -0.522472 1.273536 27 6 0 4.033866 -0.212314 -0.863935 28 6 0 6.325763 -0.139208 0.723646 29 6 0 5.240874 0.172579 -1.425720 30 6 0 6.396820 0.211572 -0.633215 31 6 0 7.644693 0.607335 -1.205054 32 1 0 -1.527029 -2.012005 1.020952 33 1 0 -0.380157 1.026615 1.182505 34 1 0 -1.859328 0.401277 1.947620 35 1 0 -0.152185 -2.100510 -1.710751 36 1 0 -1.796839 -2.677959 -1.370247 37 1 0 -0.403918 -3.479708 -0.623563 38 1 0 -1.072262 1.245537 -1.315170 39 1 0 -2.815622 0.095727 -2.522175 40 1 0 -5.989074 -1.482692 0.934827 41 1 0 -5.210875 -0.286112 -3.121967 42 1 0 -3.535544 2.282935 2.315548 43 1 0 3.087329 -1.361044 3.197086 44 1 0 -2.680007 4.529057 -1.089414 45 1 0 5.080897 -0.791481 2.324009 46 1 0 3.135427 -0.244014 -1.469690 47 1 0 7.219376 -0.110114 1.337849 48 1 0 5.294585 0.443779 -2.474768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611007 4.273457 6.297563 0.000000 5 N 5.075912 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336732 8.722130 3.130652 4.811924 7 N 5.930660 4.755769 6.548542 2.772488 1.351441 8 N 7.156473 5.002136 6.401261 4.786120 2.189802 9 N 9.352683 12.862705 15.805473 9.564822 11.111331 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672588 2.969965 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400981 5.660120 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661204 21 C 5.959269 3.843807 6.111069 4.205488 1.342025 22 C 1.711993 6.008942 10.154288 5.140502 5.872914 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641549 11.141222 5.201010 6.619010 25 C 7.072793 5.396005 6.623947 4.017265 2.090255 26 C 4.702403 8.717185 12.437699 6.551353 7.703744 27 C 4.977178 8.087680 11.095678 4.948846 6.754349 28 C 6.077503 9.996689 13.545183 7.479539 8.732935 29 C 6.294682 9.450816 12.318402 6.117851 7.904469 30 C 6.767070 10.331958 13.496382 7.297640 8.827516 31 C 8.191640 11.723470 14.757410 8.524318 10.067798 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270985 3.895894 7.443248 2.596929 2.072904 34 H 3.416330 2.313921 6.347230 3.356059 2.059650 35 H 4.384978 4.944196 6.934363 2.537870 5.198580 36 H 4.784387 3.888622 5.443977 3.110523 5.176051 37 H 3.821414 4.585680 7.064960 3.851812 5.940625 38 H 5.208249 4.606877 6.390209 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866806 3.475228 6.139358 4.881652 2.131617 43 H 2.446111 6.819357 11.113543 6.186076 6.699458 44 H 8.005953 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677440 12.667090 7.032777 7.909940 46 H 4.909746 7.483973 10.182894 4.049943 6.147698 47 H 6.775522 10.845035 14.532567 8.508632 9.613472 48 H 7.118557 9.938798 12.446151 6.288792 8.243825 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717764 12.704496 0.000000 10 C 3.235824 2.974533 4.501509 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453638 1.547259 13 C 4.676165 3.424827 4.416697 11.841531 1.535095 14 C 3.026056 5.383571 7.029998 10.099497 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525230 4.317762 4.702993 12.939796 2.577683 17 C 5.504728 3.703607 4.731825 12.236998 2.548759 18 C 1.377612 5.989427 7.754266 6.865815 4.444629 19 C 6.855702 5.240298 5.255675 14.236511 3.867899 20 C 6.839808 4.733161 5.278844 13.590109 3.844845 21 C 6.058154 2.198942 1.324473 12.296515 3.606686 22 C 2.315172 6.471040 7.940651 7.774611 4.816445 23 C 7.399809 5.388302 5.502413 14.509308 4.332995 24 C 2.454827 6.710399 8.605267 5.395752 5.557502 25 C 6.398172 1.323693 1.353545 11.752729 4.127464 26 C 3.746104 7.844110 9.620896 4.833157 6.830049 27 C 2.830774 6.578310 8.656230 4.833733 5.641963 28 C 4.880664 8.714311 10.557634 3.511189 7.934394 29 C 4.216428 7.589500 9.682806 3.511438 6.933397 30 C 5.073957 8.604856 10.590800 2.591975 7.984593 31 C 6.468516 9.740803 11.732060 1.163403 9.303494 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968741 2.734495 4.159891 9.481135 2.160950 34 H 4.073042 3.303544 3.919835 11.137676 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510482 6.986907 11.066654 2.768336 37 H 3.257082 6.387255 7.988586 10.134647 3.502392 38 H 3.793041 1.917694 4.052202 9.744836 1.934180 39 H 5.279633 3.545859 4.959918 11.538305 2.710563 40 H 7.586500 6.078248 5.814404 15.074207 4.730544 41 H 7.581765 5.306428 5.862088 14.000436 4.714285 42 H 6.411709 3.228129 2.153186 12.902565 4.016870 43 H 3.359291 7.332819 8.684256 7.746476 5.836372 44 H 7.099474 2.103222 2.150451 11.912646 4.961054 45 H 4.111195 8.214975 9.827256 5.633539 7.107924 46 H 2.449448 5.890299 8.050094 5.652385 4.881774 47 H 5.847228 9.636951 11.397945 3.494361 8.904536 48 H 4.844671 7.767339 9.924294 3.495017 7.272354 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942847 5.583409 7.054603 5.333732 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689001 8.337945 6.626004 4.732208 27 C 5.223898 5.877194 7.086941 5.359092 4.123814 28 C 7.366372 7.826533 9.445903 7.698087 5.979929 29 C 6.586787 7.142416 8.357145 6.633822 5.509512 30 C 7.548997 8.030356 9.460033 7.706640 6.310261 31 C 8.923410 9.354769 10.760562 9.011838 7.720641 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733029 3.787252 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943596 6.408216 5.626194 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835320 8.594926 6.947806 4.863973 46 H 4.570996 5.313898 6.256706 4.578279 3.716736 47 H 8.305868 8.710993 10.422559 8.681286 6.876334 48 H 7.049163 7.596744 8.616384 6.950439 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827801 4.543887 4.997722 22 C 6.662684 7.301187 1.373790 8.015561 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809831 1.470284 9.276091 9.178012 25 C 4.912316 4.342185 7.250774 5.585276 5.076637 26 C 9.127110 9.158258 2.511239 10.494066 10.524943 27 C 8.141654 7.607449 2.482774 9.440374 8.975644 28 C 10.326691 10.156568 3.780616 11.685563 11.535629 29 C 9.463133 8.776821 3.762801 10.745054 10.134839 30 C 10.483381 9.991462 4.273868 11.805613 11.364482 31 C 11.830076 11.210601 5.702421 13.137781 12.573774 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632066 5.471891 5.749144 34 H 2.893270 4.122075 4.798585 4.169403 5.116593 35 H 4.550981 3.846256 4.098335 5.569156 4.994355 36 H 3.348035 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715222 4.803167 7.102703 4.405633 5.371480 43 H 7.581471 8.341007 2.220580 8.923395 9.593665 44 H 5.798616 4.892380 7.953321 6.368245 5.533441 45 H 9.240203 9.540833 2.745885 10.611502 10.883338 46 H 7.392136 6.661566 2.670899 8.643585 8.015163 47 H 11.250889 11.180219 4.655769 12.619486 12.558921 48 H 9.811387 8.868662 4.630109 11.037420 10.191861 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823633 2.538609 9.812087 0.000000 25 C 2.091004 7.662911 5.632885 7.947041 0.000000 26 C 8.830092 3.025596 11.106153 1.403782 9.024610 27 C 8.033575 3.778126 9.784111 1.403217 7.808590 28 C 9.876289 4.409581 12.213755 2.425957 9.857697 29 C 9.168188 4.960033 11.019559 2.426841 8.752802 30 C 10.034864 5.219181 12.180251 2.803777 9.738281 31 C 11.263783 6.624105 13.452009 4.232348 10.818167 32 H 4.950265 4.211275 4.844384 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664020 3.871289 34 H 2.646797 4.614962 5.108078 6.065515 4.137735 35 H 6.410640 4.871330 5.727621 4.901475 6.527761 36 H 6.153624 5.781524 4.316182 6.398548 6.582318 37 H 7.009713 4.634091 5.932930 5.355596 7.593208 38 H 3.677138 5.671144 5.124485 5.635217 3.138935 39 H 4.687764 7.285967 3.372922 7.434889 4.276760 40 H 5.058225 8.515229 2.162735 9.990027 6.336399 41 H 5.779346 9.439991 2.145526 9.850676 5.539499 42 H 1.081145 6.945172 5.175804 8.213269 3.150622 43 H 7.614986 1.080595 9.826208 2.948837 8.471452 44 H 3.136753 8.480559 6.223364 8.508592 1.081491 45 H 8.948299 2.727845 11.342774 2.165836 9.368852 46 H 7.467804 4.044524 8.888549 2.147345 7.142418 47 H 10.706143 5.068220 13.198767 3.408811 10.746323 48 H 9.523145 5.902198 11.179709 3.409988 8.888023 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708907 5.020603 6.821954 6.255254 7.063182 34 H 7.066282 6.558283 8.293730 7.864133 8.652206 35 H 6.255147 4.669626 7.192830 5.859458 7.028248 36 H 7.706671 6.350817 8.763921 7.593289 8.719441 37 H 6.541371 5.516119 7.632989 6.770991 7.737937 38 H 6.935036 5.329304 7.797760 6.404618 7.571085 39 H 8.812801 7.054086 9.703374 8.131127 9.404822 40 H 11.149474 10.262004 12.389704 11.594129 12.599192 41 H 11.223877 9.516795 12.161593 10.598429 11.881925 42 H 9.152454 8.580871 10.278439 9.771192 10.565870 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583582 8.222380 10.304552 9.046124 10.061689 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382986 3.251865 0.000000 34 H 10.015400 2.606351 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527012 1.776029 37 H 9.045562 2.473856 4.854832 4.877627 1.774130 38 H 8.740980 4.034335 2.601022 3.460932 3.492714 39 H 10.555318 4.319347 4.530198 4.581149 3.546232 40 H 13.958041 4.494156 6.149628 4.650795 6.438172 41 H 13.028370 5.806307 6.602088 6.116051 5.556430 42 H 11.840608 4.914938 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667217 5.397810 5.926898 44 H 11.045031 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867846 7.052026 6.736319 46 H 4.596554 5.573831 4.583445 6.086213 3.783263 47 H 2.676188 8.956407 7.685648 9.113518 8.221651 48 H 2.676179 8.048935 6.776285 8.410576 6.060068 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420175 7.187038 4.508445 5.357773 4.701717 43 H 6.815416 5.592396 6.667602 8.347272 9.354876 44 H 7.266356 8.338940 3.662965 4.661074 7.154621 45 H 8.031785 6.782178 7.433332 9.307397 11.178187 46 H 5.501021 4.869560 4.466238 6.052944 9.516961 47 H 9.758061 8.562471 8.810650 10.753759 13.285690 48 H 7.826462 7.161958 6.521059 8.117810 11.943935 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610397 0.000000 44 H 5.807100 4.167826 9.291369 0.000000 45 H 11.654811 9.148506 2.249662 10.009556 0.000000 46 H 8.508381 8.075603 4.798840 7.533000 4.298456 47 H 13.207273 11.061234 4.700575 11.198718 2.451503 48 H 10.550653 10.212776 6.348173 9.066576 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009961001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3551 3031. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000453 -0.000003164 -0.000002141 2 9 0.000000314 -0.000002317 -0.000000754 3 9 -0.000000165 0.000001416 -0.000000215 4 8 -0.000000207 0.000001471 0.000000605 5 7 -0.000000058 -0.000000971 0.000002990 6 7 0.000000057 -0.000000266 -0.000001359 7 7 -0.000000136 0.000000377 0.000003721 8 7 -0.000000072 -0.000001166 0.000005357 9 7 -0.000000300 0.000002424 -0.000000016 10 6 -0.000000003 0.000000054 0.000000093 11 6 0.000000099 -0.000000368 -0.000001689 12 6 0.000000123 -0.000001382 0.000001313 13 6 -0.000000066 0.000000423 -0.000000017 14 6 -0.000000021 0.000001088 -0.000002861 15 6 0.000000183 -0.000001036 -0.000001636 16 6 0.000000118 -0.000000774 -0.000000433 17 6 -0.000000236 0.000001986 0.000000362 18 6 0.000000189 -0.000001193 -0.000001471 19 6 0.000000078 -0.000000481 -0.000000498 20 6 -0.000000295 0.000002346 0.000000270 21 6 0.000000065 -0.000001866 0.000003839 22 6 0.000000412 -0.000002813 -0.000001820 23 6 -0.000000134 0.000001099 -0.000000141 24 6 0.000000120 -0.000000443 -0.000001166 25 6 -0.000000200 0.000000214 0.000005084 26 6 0.000000229 -0.000001339 -0.000001278 27 6 -0.000000108 0.000001225 -0.000000779 28 6 0.000000100 -0.000000609 -0.000001000 29 6 -0.000000198 0.000001957 -0.000000424 30 6 -0.000000101 0.000001061 -0.000000594 31 6 -0.000000232 0.000001810 -0.000000255 32 1 0.000000250 -0.000001353 -0.000002129 33 1 0.000000120 -0.000001489 0.000001433 34 1 0.000000266 -0.000002494 0.000000873 35 1 -0.000000162 0.000002069 -0.000002436 36 1 -0.000000071 0.000001576 -0.000002908 37 1 0.000000067 0.000000725 -0.000004107 38 1 -0.000000253 0.000001555 0.000001796 39 1 -0.000000377 0.000002942 0.000000653 40 1 0.000000208 -0.000001454 -0.000000820 41 1 -0.000000452 0.000003572 0.000000526 42 1 0.000000248 -0.000003017 0.000003416 43 1 0.000000546 -0.000003808 -0.000002010 44 1 -0.000000378 0.000001203 0.000006070 45 1 0.000000375 -0.000002640 -0.000001596 46 1 -0.000000205 0.000001920 -0.000000647 47 1 0.000000199 -0.000001325 -0.000001080 48 1 -0.000000388 0.000003256 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000017 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 9.09D-13 DEPred=-1.84D-11 R=-4.93D-02 Trust test=-4.93D-02 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.90034426D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60040 0.39960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 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0.00000 0.00593 D25 -3.14030 -0.00000 -0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 -0.00000 -0.00000 0.00000 0.00000 -0.92419 D31 1.24686 0.00000 -0.00000 0.00000 0.00000 1.24686 D32 -2.98857 -0.00000 -0.00000 0.00000 0.00000 -2.98856 D33 -2.99430 -0.00000 -0.00000 0.00000 0.00000 -2.99430 D34 -0.82326 0.00000 -0.00000 0.00000 0.00000 -0.82325 D35 1.22451 -0.00000 -0.00000 0.00000 0.00000 1.22451 D36 1.17201 0.00000 -0.00000 0.00000 0.00000 1.17201 D37 -2.94013 0.00000 -0.00000 0.00000 0.00000 -2.94013 D38 -0.89236 -0.00000 -0.00000 0.00000 0.00000 -0.89236 D39 1.15754 0.00000 0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 0.00000 0.00000 0.00000 -3.07496 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-0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11817 -0.00000 -0.00002 -0.00000 -0.00002 -3.11819 D90 0.02377 -0.00000 -0.00002 -0.00000 -0.00002 0.02375 D91 0.02251 -0.00000 -0.00002 -0.00000 -0.00002 0.02248 D92 -3.11874 -0.00000 -0.00002 -0.00000 -0.00002 -3.11876 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D105 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 0.00000 0.00055 D107 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 -0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00058 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00013 D122 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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=-4.907658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714510 2.562695 2 9 0 -3.569187 -1.142770 1.731904 3 9 0 -7.010343 -1.112178 -1.438206 4 8 0 -0.873560 0.290278 -1.258480 5 7 0 -2.130718 2.040708 0.730757 6 7 0 1.550277 -1.017722 0.229856 7 7 0 -1.823381 2.743143 -0.382133 8 7 0 -3.484789 3.761552 0.751169 9 7 0 8.660968 0.929656 -1.670678 10 6 0 -1.561303 -0.209812 -0.138801 11 6 0 -0.886713 -1.562263 0.256168 12 6 0 -1.438147 0.801590 1.025633 13 6 0 -3.038211 -0.457601 -0.476238 14 6 0 -0.805309 -2.513691 -0.940745 15 6 0 0.478424 -1.383335 0.866202 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519364 -0.242475 -1.770090 18 6 0 2.652169 -0.968556 1.055223 19 6 0 -5.304170 -1.134885 0.170771 20 6 0 -4.851003 -0.456600 -2.113593 21 6 0 -3.122150 2.659639 1.390314 22 6 0 2.404217 -1.316037 2.361009 23 6 0 -5.722417 -0.899780 -1.130731 24 6 0 3.948878 -0.565543 0.491433 25 6 0 -2.665706 3.762726 -0.326415 26 6 0 5.113804 -0.522448 1.273542 27 6 0 4.033873 -0.212339 -0.863942 28 6 0 6.325759 -0.139186 0.723653 29 6 0 5.240882 0.172553 -1.425726 30 6 0 6.396822 0.211569 -0.633214 31 6 0 7.644697 0.607331 -1.205052 32 1 0 -1.527029 -2.012007 1.020946 33 1 0 -0.380156 1.026614 1.182504 34 1 0 -1.859326 0.401273 1.947621 35 1 0 -0.152184 -2.100505 -1.710758 36 1 0 -1.796839 -2.677955 -1.370255 37 1 0 -0.403917 -3.479706 -0.623573 38 1 0 -1.072264 1.245540 -1.315170 39 1 0 -2.815624 0.095732 -2.522175 40 1 0 -5.989073 -1.482693 0.934827 41 1 0 -5.210878 -0.286106 -3.121965 42 1 0 -3.535541 2.282930 2.315556 43 1 0 3.087328 -1.361049 3.197082 44 1 0 -2.680013 4.529058 -1.089404 45 1 0 5.080886 -0.791436 2.324020 46 1 0 3.135439 -0.244057 -1.469703 47 1 0 7.219367 -0.110073 1.337862 48 1 0 5.294598 0.443734 -2.474779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273456 6.297563 0.000000 5 N 5.075910 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336731 8.722131 3.130654 4.811925 7 N 5.930659 4.755767 6.548540 2.772488 1.351441 8 N 7.156470 5.002134 6.401261 4.786121 2.189802 9 N 9.352683 12.862706 15.805477 9.564827 11.111336 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140503 5.872912 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141223 5.201012 6.619011 25 C 7.072792 5.396002 6.623944 4.017266 2.090255 26 C 4.702402 8.717180 12.437697 6.551350 7.703732 27 C 4.977178 8.087685 11.095684 4.948857 6.754366 28 C 6.077503 9.996685 13.545183 7.479537 8.732925 29 C 6.294682 9.450821 12.318409 6.117861 7.904486 30 C 6.767070 10.331958 13.496385 7.297644 8.827520 31 C 8.191640 11.723470 14.757414 8.524322 10.067803 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270985 3.895893 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944197 6.934365 2.537870 5.198580 36 H 4.784388 3.888625 5.443979 3.110522 5.176051 37 H 3.821415 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866801 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113541 6.186077 6.699457 44 H 8.005952 6.396878 7.120181 4.610761 3.131548 45 H 4.433123 8.677431 12.667085 7.032769 7.909915 46 H 4.909747 7.483982 10.182904 4.049963 6.147730 47 H 6.775522 10.845028 14.532564 8.508627 9.613455 48 H 7.118558 9.938806 12.446161 6.288808 8.243852 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613556 10.717773 12.704503 0.000000 10 C 3.235824 2.974532 4.501509 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453641 1.547259 13 C 4.676165 3.424826 4.416698 11.841534 1.535095 14 C 3.026056 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317760 4.702992 12.939798 2.577683 17 C 5.504730 3.703606 4.731826 12.237003 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444630 19 C 6.855703 5.240296 5.255674 14.236514 3.867899 20 C 6.839810 4.733160 5.278845 13.590115 3.844845 21 C 6.058154 2.198942 1.324473 12.296519 3.606686 22 C 2.315172 6.471040 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502413 14.509312 4.332995 24 C 2.454827 6.710402 8.605267 5.395752 5.557503 25 C 6.398174 1.323693 1.353545 11.752738 4.127464 26 C 3.746105 7.844099 9.620881 4.833157 6.830045 27 C 2.830775 6.578331 8.656251 4.833733 5.641971 28 C 4.880665 8.714302 10.557622 3.511189 7.934391 29 C 4.216428 7.589521 9.682826 3.511438 6.933405 30 C 5.073957 8.604862 10.590805 2.591975 7.984596 31 C 6.468517 9.740810 11.732066 1.163403 9.303497 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481137 2.160950 34 H 4.073040 3.303543 3.919835 11.137677 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510481 6.986907 11.066654 2.768336 37 H 3.257081 6.387255 7.988586 10.134646 3.502392 38 H 3.793044 1.917694 4.052203 9.744843 1.934180 39 H 5.279635 3.545859 4.959920 11.538312 2.710563 40 H 7.586500 6.078246 5.814403 15.074209 4.730544 41 H 7.581766 5.306427 5.862089 14.000443 4.714285 42 H 6.411708 3.228129 2.153186 12.902567 4.016870 43 H 3.359291 7.332820 8.684254 7.746476 5.836372 44 H 7.099477 2.103222 2.150451 11.912657 4.961054 45 H 4.111196 8.214951 9.827225 5.633539 7.107915 46 H 2.449448 5.890337 8.050130 5.652385 4.881789 47 H 5.847229 9.636935 11.397923 3.494361 8.904530 48 H 4.844671 7.767372 9.924329 3.495017 7.272365 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942848 5.583409 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688991 8.337942 6.626010 4.732209 27 C 5.223898 5.877206 7.086948 5.359086 4.123815 28 C 7.366373 7.826524 9.445901 7.698092 5.979929 29 C 6.586788 7.142428 8.357152 6.633817 5.509512 30 C 7.548998 8.030357 9.460036 7.706640 6.310262 31 C 8.923411 9.354771 10.760565 9.011838 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131098 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835300 8.594918 6.947815 4.863973 46 H 4.570996 5.313922 6.256718 4.578267 3.716737 47 H 8.305869 8.710979 10.422554 8.681293 6.876334 48 H 7.049164 7.596762 8.616395 6.950430 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827799 4.543887 4.997723 22 C 6.662683 7.301186 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276091 9.178013 25 C 4.912314 4.342184 7.250775 5.585273 5.076636 26 C 9.127106 9.158256 2.511239 10.494063 10.524941 27 C 8.141660 7.607457 2.482774 9.440380 8.975651 28 C 10.326688 10.156568 3.780616 11.685561 11.535628 29 C 9.463139 8.776829 3.762802 10.745060 10.134847 30 C 10.483383 9.991466 4.273868 11.805615 11.364486 31 C 11.830078 11.210606 5.702421 13.137783 12.573778 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169403 5.116594 35 H 4.550983 3.846257 4.098335 5.569158 4.994357 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803170 7.102700 4.405634 5.371483 43 H 7.581469 8.341006 2.220580 8.923393 9.593665 44 H 5.798614 4.892379 7.953323 6.368242 5.533439 45 H 9.240195 9.540828 2.745885 10.611495 10.883333 46 H 7.392146 6.661579 2.670899 8.643594 8.015174 47 H 11.250883 11.180216 4.655769 12.619481 12.558919 48 H 9.811396 8.868675 4.630109 11.037429 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823632 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632883 7.947043 0.000000 26 C 8.830077 3.025596 11.106151 1.403782 9.024597 27 C 8.033592 3.778126 9.784117 1.403217 7.808613 28 C 9.876277 4.409581 12.213754 2.425957 9.857687 29 C 9.168205 4.960033 11.019566 2.426841 8.752826 30 C 10.034867 5.219181 12.180254 2.803777 9.738288 31 C 11.263787 6.624105 13.452013 4.232348 10.818176 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664019 3.871289 34 H 2.646796 4.614959 5.108078 6.065513 4.137734 35 H 6.410641 4.871331 5.727623 4.901476 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009714 4.634092 5.932930 5.355596 7.593208 38 H 3.677139 5.671145 5.124484 5.635220 3.138936 39 H 4.687766 7.285967 3.372922 7.434891 4.276761 40 H 5.058224 8.515227 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945168 5.175806 8.213267 3.150622 43 H 7.614983 1.080595 9.826207 2.948837 8.471452 44 H 3.136752 8.480559 6.223361 8.508595 1.081491 45 H 8.948270 2.727844 11.342769 2.165836 9.368825 46 H 7.467836 4.044525 8.888559 2.147345 7.142457 47 H 10.706121 5.068220 13.198764 3.408811 10.746304 48 H 9.523173 5.902198 11.179719 3.409988 8.888060 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708895 5.020617 6.821945 6.255266 7.063184 34 H 7.066271 6.558292 8.293721 7.864142 8.652206 35 H 6.255153 4.669619 7.192835 5.859453 7.028248 36 H 7.706676 6.350812 8.763926 7.593285 8.719441 37 H 6.541381 5.516108 7.632996 6.770982 7.737936 38 H 6.935030 5.329320 7.797757 6.404634 7.571090 39 H 8.812800 7.054095 9.703374 8.131137 9.404826 40 H 11.149470 10.262009 12.389701 11.594134 12.599194 41 H 11.223876 9.516803 12.161593 10.598437 11.881930 42 H 9.152437 8.580886 10.278426 9.771207 10.565871 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583570 8.222405 10.304543 9.046149 10.061697 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382988 3.251867 0.000000 34 H 10.015401 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473855 4.854832 4.877627 1.774130 38 H 8.740986 4.034335 2.601022 3.460932 3.492714 39 H 10.555324 4.319346 4.530198 4.581150 3.546233 40 H 13.958043 4.494155 6.149627 4.650795 6.438174 41 H 13.028376 5.806306 6.602088 6.116052 5.556431 42 H 11.840610 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397807 5.926899 44 H 11.045042 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867823 7.052005 6.736328 46 H 4.596554 5.573830 4.583472 6.086233 3.783249 47 H 2.676188 8.956407 7.685632 9.113504 8.221658 48 H 2.676179 8.048935 6.776304 8.410591 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931216 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701718 43 H 6.815416 5.592397 6.667603 8.347273 9.354874 44 H 7.266355 8.338940 3.662966 4.661074 7.154617 45 H 8.031794 6.782195 7.433319 9.307392 11.178179 46 H 5.501010 4.869538 4.466267 6.052958 9.516970 47 H 9.758067 8.562483 8.810642 10.753757 13.285685 48 H 7.826454 7.161943 6.521082 8.117823 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807099 4.167826 9.291370 0.000000 45 H 11.654807 9.148476 2.249660 10.009529 0.000000 46 H 8.508392 8.075631 4.798841 7.533043 4.298456 47 H 13.207272 11.061211 4.700574 11.198699 2.451503 48 H 10.550665 10.212801 6.348173 9.066617 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009177585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2297 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3096 1661. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000461 -0.000003141 -0.000002099 2 9 0.000000306 -0.000002324 -0.000000752 3 9 -0.000000167 0.000001418 -0.000000220 4 8 -0.000000196 0.000001484 0.000000607 5 7 0.000000008 -0.000001013 0.000002920 6 7 0.000000057 -0.000000225 -0.000001378 7 7 -0.000000204 0.000000357 0.000003795 8 7 -0.000000083 -0.000001097 0.000005263 9 7 -0.000000255 0.000002444 -0.000000037 10 6 -0.000000019 0.000000087 0.000000085 11 6 0.000000121 -0.000000383 -0.000001676 12 6 0.000000114 -0.000001343 0.000001309 13 6 -0.000000059 0.000000408 0.000000016 14 6 -0.000000025 0.000001100 -0.000002853 15 6 0.000000196 -0.000001068 -0.000001658 16 6 0.000000130 -0.000000765 -0.000000440 17 6 -0.000000252 0.000001988 0.000000339 18 6 0.000000214 -0.000001213 -0.000001448 19 6 0.000000060 -0.000000484 -0.000000499 20 6 -0.000000280 0.000002351 0.000000260 21 6 0.000000107 -0.000001904 0.000003836 22 6 0.000000389 -0.000002815 -0.000001846 23 6 -0.000000124 0.000001090 -0.000000128 24 6 0.000000091 -0.000000447 -0.000001169 25 6 -0.000000202 0.000000252 0.000005100 26 6 0.000000265 -0.000001347 -0.000001270 27 6 -0.000000113 0.000001236 -0.000000769 28 6 0.000000125 -0.000000598 -0.000001103 29 6 -0.000000119 0.000001989 -0.000000391 30 6 -0.000000038 0.000001072 -0.000000591 31 6 -0.000000403 0.000001750 -0.000000178 32 1 0.000000241 -0.000001351 -0.000002130 33 1 0.000000125 -0.000001503 0.000001434 34 1 0.000000270 -0.000002507 0.000000882 35 1 -0.000000158 0.000002069 -0.000002442 36 1 -0.000000078 0.000001574 -0.000002911 37 1 0.000000070 0.000000720 -0.000004102 38 1 -0.000000256 0.000001532 0.000001811 39 1 -0.000000383 0.000002945 0.000000647 40 1 0.000000208 -0.000001452 -0.000000820 41 1 -0.000000450 0.000003568 0.000000535 42 1 0.000000227 -0.000003036 0.000003454 43 1 0.000000538 -0.000003806 -0.000002017 44 1 -0.000000377 0.000001194 0.000006080 45 1 0.000000367 -0.000002667 -0.000001606 46 1 -0.000000222 0.000001939 -0.000000647 47 1 0.000000181 -0.000001352 -0.000001088 48 1 -0.000000406 0.000003271 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000022 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= 3.64D-11 DEPred=-4.91D-12 R=-7.41D+00 Trust test=-7.41D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.31790832D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43473 0.56527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 -0.00000 0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 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1.92709 A55 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 0.00000 2.12925 A63 2.12546 0.00000 0.00000 -0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00195 -0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15828 0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.859161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562697 2 9 0 -3.569187 -1.142767 1.731906 3 9 0 -7.010343 -1.112179 -1.438205 4 8 0 -0.873559 0.290276 -1.258480 5 7 0 -2.130716 2.040709 0.730753 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823379 2.743143 -0.382137 8 7 0 -3.484788 3.761554 0.751162 9 7 0 8.660965 0.929661 -1.670678 10 6 0 -1.561303 -0.209813 -0.138801 11 6 0 -0.886714 -1.562263 0.256170 12 6 0 -1.438146 0.801591 1.025632 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805309 -2.513693 -0.940741 15 6 0 0.478424 -1.383335 0.866204 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519363 -0.242478 -1.770090 18 6 0 2.652168 -0.968557 1.055225 19 6 0 -5.304170 -1.134885 0.170772 20 6 0 -4.851003 -0.456602 -2.113593 21 6 0 -3.122149 2.659641 1.390309 22 6 0 2.404217 -1.316037 2.361011 23 6 0 -5.722417 -0.899781 -1.130730 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665704 3.762725 -0.326421 26 6 0 5.113807 -0.522462 1.273539 27 6 0 4.033869 -0.212324 -0.863937 28 6 0 6.325761 -0.139198 0.723650 29 6 0 5.240877 0.172569 -1.425722 30 6 0 6.396821 0.211572 -0.633213 31 6 0 7.644694 0.607335 -1.205052 32 1 0 -1.527029 -2.012006 1.020949 33 1 0 -0.380155 1.026614 1.182503 34 1 0 -1.859326 0.401276 1.947620 35 1 0 -0.152185 -2.100508 -1.710755 36 1 0 -1.796839 -2.677958 -1.370251 37 1 0 -0.403918 -3.479708 -0.623568 38 1 0 -1.072263 1.245537 -1.315172 39 1 0 -2.815624 0.095728 -2.522175 40 1 0 -5.989074 -1.482691 0.934829 41 1 0 -5.210877 -0.286110 -3.121965 42 1 0 -3.535541 2.282933 2.315552 43 1 0 3.087328 -1.361049 3.197084 44 1 0 -2.680010 4.529057 -1.089411 45 1 0 5.080892 -0.791463 2.324014 46 1 0 3.135432 -0.244032 -1.469695 47 1 0 7.219372 -0.110096 1.337855 48 1 0 5.294590 0.443762 -2.474772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611008 4.273456 6.297563 0.000000 5 N 5.075912 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811924 7 N 5.930661 4.755767 6.548541 2.772488 1.351441 8 N 7.156473 5.002134 6.401261 4.786120 2.189802 9 N 9.352683 12.862704 15.805475 9.564825 11.111331 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672588 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916176 4.081850 6.380765 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959269 3.843805 6.111069 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141222 5.201012 6.619009 25 C 7.072794 5.396003 6.623945 4.017265 2.090255 26 C 4.702403 8.717182 12.437698 6.551352 7.703738 27 C 4.977178 8.087681 11.095682 4.948851 6.754355 28 C 6.077503 9.996686 13.545183 7.479539 8.732929 29 C 6.294682 9.450817 12.318406 6.117855 7.904475 30 C 6.767070 10.331957 13.496384 7.297642 8.827516 31 C 8.191640 11.723469 14.757412 8.524320 10.067798 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270987 3.895893 7.443248 2.596929 2.072904 34 H 3.416329 2.313920 6.347230 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537869 5.198580 36 H 4.784387 3.888625 5.443979 3.110522 5.176052 37 H 3.821414 4.585681 7.064961 3.851812 5.940625 38 H 5.208250 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866804 3.475227 6.139359 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186078 6.699458 44 H 8.005954 6.396878 7.120182 4.610761 3.131548 45 H 4.433124 8.677435 12.667088 7.032774 7.909929 46 H 4.909746 7.483976 10.182899 4.049952 6.147710 47 H 6.775522 10.845031 14.532566 8.508630 9.613464 48 H 7.118558 9.938801 12.446157 6.288799 8.243835 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717766 12.704496 0.000000 10 C 3.235824 2.974533 4.501509 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453637 1.547259 13 C 4.676165 3.424827 4.416697 11.841532 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702992 12.939796 2.577683 17 C 5.504729 3.703607 4.731826 12.237001 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444629 19 C 6.855702 5.240297 5.255674 14.236512 3.867899 20 C 6.839809 4.733161 5.278845 13.590113 3.844845 21 C 6.058153 2.198942 1.324473 12.296514 3.606686 22 C 2.315172 6.471041 7.940650 7.774611 4.816445 23 C 7.399810 5.388301 5.502413 14.509310 4.332995 24 C 2.454827 6.710400 8.605266 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752731 4.127464 26 C 3.746104 7.844105 9.620888 4.833157 6.830047 27 C 2.830774 6.578318 8.656238 4.833733 5.641966 28 C 4.880665 8.714306 10.557627 3.511189 7.934393 29 C 4.216428 7.589508 9.682813 3.511438 6.933400 30 C 5.073957 8.604857 10.590800 2.591975 7.984594 31 C 6.468516 9.740805 11.732060 1.163403 9.303495 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968740 2.734495 4.159890 9.481134 2.160950 34 H 4.073040 3.303544 3.919835 11.137674 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064470 5.510481 6.986907 11.066654 2.768336 37 H 3.257082 6.387255 7.988586 10.134647 3.502392 38 H 3.793043 1.917694 4.052203 9.744839 1.934180 39 H 5.279635 3.545859 4.959919 11.538309 2.710563 40 H 7.586500 6.078246 5.814403 15.074208 4.730544 41 H 7.581766 5.306428 5.862089 14.000441 4.714285 42 H 6.411707 3.228129 2.153186 12.902563 4.016870 43 H 3.359291 7.332820 8.684256 7.746476 5.836373 44 H 7.099475 2.103222 2.150451 11.912649 4.961054 45 H 4.111195 8.214965 9.827242 5.633538 7.107920 46 H 2.449448 5.890314 8.050108 5.652385 4.881780 47 H 5.847229 9.636944 11.397934 3.494361 8.904533 48 H 4.844671 7.767352 9.924307 3.495017 7.272358 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532380 24 C 4.942848 5.583408 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688996 8.337944 6.626007 4.732209 27 C 5.223898 5.877197 7.086944 5.359090 4.123815 28 C 7.366372 7.826528 9.445902 7.698090 5.979929 29 C 6.586788 7.142420 8.357148 6.633821 5.509512 30 C 7.548998 8.030355 9.460034 7.706641 6.310261 31 C 8.923410 9.354768 10.760563 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468624 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626192 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835311 8.594922 6.947810 4.863973 46 H 4.570996 5.313907 6.256711 4.578275 3.716737 47 H 8.305869 8.710986 10.422556 8.681289 6.876334 48 H 7.049163 7.596750 8.616389 6.950436 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309083 6.827799 4.543887 4.997723 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276091 9.178013 25 C 4.912315 4.342184 7.250775 5.585274 5.076637 26 C 9.127107 9.158258 2.511239 10.494064 10.524943 27 C 8.141657 7.607453 2.482774 9.440377 8.975648 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463136 8.776825 3.762801 10.745056 10.134844 30 C 10.483382 9.991464 4.273868 11.805613 11.364484 31 C 11.830076 11.210604 5.702421 13.137782 12.573776 32 H 2.737820 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749144 34 H 2.893270 4.122076 4.798582 4.169403 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102701 4.405633 5.371482 43 H 7.581470 8.341007 2.220580 8.923393 9.593665 44 H 5.798615 4.892380 7.953322 6.368242 5.533440 45 H 9.240199 9.540831 2.745885 10.611498 10.883336 46 H 7.392140 6.661572 2.670899 8.643589 8.015169 47 H 11.250886 11.180218 4.655769 12.619483 12.558921 48 H 9.811391 8.868668 4.630109 11.037425 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823631 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947042 0.000000 26 C 8.830084 3.025596 11.106152 1.403782 9.024604 27 C 8.033580 3.778126 9.784114 1.403217 7.808599 28 C 9.876282 4.409581 12.213755 2.425957 9.857692 29 C 9.168193 4.960033 11.019563 2.426841 8.752811 30 C 10.034863 5.219181 12.180252 2.803777 9.738283 31 C 11.263782 6.624105 13.452011 4.232348 10.818169 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664018 3.871289 34 H 2.646796 4.614960 5.108078 6.065512 4.137734 35 H 6.410640 4.871330 5.727623 4.901476 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009713 4.634091 5.932931 5.355597 7.593208 38 H 3.677139 5.671146 5.124485 5.635218 3.138936 39 H 4.687765 7.285968 3.372922 7.434891 4.276761 40 H 5.058223 8.515227 2.162735 9.990026 6.336397 41 H 5.779347 9.439992 2.145526 9.850677 5.539499 42 H 1.081145 6.945169 5.175805 8.213266 3.150622 43 H 7.614985 1.080595 9.826207 2.948837 8.471453 44 H 3.136753 8.480560 6.223362 8.508593 1.081491 45 H 8.948285 2.727844 11.342772 2.165836 9.368840 46 H 7.467816 4.044525 8.888554 2.147345 7.142433 47 H 10.706132 5.068220 13.198765 3.408811 10.746314 48 H 9.523155 5.902198 11.179714 3.409988 8.888037 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708900 5.020607 6.821948 6.255257 7.063181 34 H 7.066276 6.558285 8.293724 7.864135 8.652204 35 H 6.255150 4.669624 7.192833 5.859457 7.028249 36 H 7.706673 6.350816 8.763924 7.593288 8.719442 37 H 6.541376 5.516115 7.632993 6.770988 7.737938 38 H 6.935034 5.329311 7.797759 6.404625 7.571087 39 H 8.812801 7.054091 9.703375 8.131133 9.404825 40 H 11.149471 10.262006 12.389702 11.594131 12.599193 41 H 11.223877 9.516799 12.161594 10.598434 11.881928 42 H 9.152445 8.580876 10.278431 9.771196 10.565867 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583577 8.222390 10.304547 9.046134 10.061692 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382984 3.251866 0.000000 34 H 10.015398 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045563 2.473855 4.854832 4.877627 1.774130 38 H 8.740982 4.034335 2.601022 3.460932 3.492714 39 H 10.555322 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494155 6.149627 4.650795 6.438174 41 H 13.028374 5.806306 6.602088 6.116052 5.556431 42 H 11.840605 4.914938 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397808 5.926898 44 H 11.045034 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867835 7.052015 6.736323 46 H 4.596554 5.573831 4.583454 6.086220 3.783258 47 H 2.676188 8.956407 7.685640 9.113510 8.221655 48 H 2.676179 8.048935 6.776290 8.410581 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508446 5.357775 4.701717 43 H 6.815416 5.592396 6.667604 8.347273 9.354874 44 H 7.266355 8.338940 3.662966 4.661074 7.154618 45 H 8.031789 6.782185 7.433327 9.307396 11.178183 46 H 5.501017 4.869551 4.466250 6.052951 9.516965 47 H 9.758064 8.562477 8.810647 10.753759 13.285687 48 H 7.826460 7.161953 6.521069 8.117817 11.943938 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807099 4.167826 9.291371 0.000000 45 H 11.654809 9.148491 2.249661 10.009545 0.000000 46 H 8.508387 8.075613 4.798841 7.533018 4.298456 47 H 13.207273 11.061221 4.700574 11.198710 2.451503 48 H 10.550660 10.212784 6.348173 9.066593 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009884924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.66D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000003122 -0.000002096 2 9 0.000000304 -0.000002323 -0.000000761 3 9 -0.000000163 0.000001417 -0.000000216 4 8 -0.000000199 0.000001486 0.000000599 5 7 0.000000038 -0.000001072 0.000002955 6 7 0.000000078 -0.000000217 -0.000001363 7 7 -0.000000211 0.000000352 0.000003756 8 7 -0.000000052 -0.000001100 0.000005206 9 7 -0.000000284 0.000002437 -0.000000024 10 6 -0.000000017 0.000000075 0.000000096 11 6 0.000000117 -0.000000383 -0.000001660 12 6 0.000000115 -0.000001346 0.000001311 13 6 -0.000000054 0.000000418 0.000000003 14 6 -0.000000024 0.000001098 -0.000002851 15 6 0.000000200 -0.000001091 -0.000001666 16 6 0.000000104 -0.000000775 -0.000000420 17 6 -0.000000249 0.000001986 0.000000341 18 6 0.000000199 -0.000001196 -0.000001471 19 6 0.000000082 -0.000000481 -0.000000493 20 6 -0.000000292 0.000002348 0.000000269 21 6 0.000000091 -0.000001862 0.000003824 22 6 0.000000415 -0.000002825 -0.000001868 23 6 -0.000000124 0.000001097 -0.000000141 24 6 0.000000088 -0.000000445 -0.000001167 25 6 -0.000000249 0.000000293 0.000005163 26 6 0.000000206 -0.000001356 -0.000001278 27 6 -0.000000127 0.000001222 -0.000000726 28 6 0.000000118 -0.000000619 -0.000000987 29 6 -0.000000232 0.000001972 -0.000000453 30 6 -0.000000096 0.000001051 -0.000000563 31 6 -0.000000203 0.000001810 -0.000000268 32 1 0.000000244 -0.000001349 -0.000002136 33 1 0.000000126 -0.000001497 0.000001434 34 1 0.000000270 -0.000002507 0.000000882 35 1 -0.000000154 0.000002071 -0.000002448 36 1 -0.000000083 0.000001575 -0.000002913 37 1 0.000000069 0.000000722 -0.000004101 38 1 -0.000000253 0.000001538 0.000001809 39 1 -0.000000378 0.000002945 0.000000646 40 1 0.000000205 -0.000001452 -0.000000824 41 1 -0.000000449 0.000003570 0.000000534 42 1 0.000000231 -0.000003046 0.000003457 43 1 0.000000536 -0.000003813 -0.000002013 44 1 -0.000000371 0.000001179 0.000006086 45 1 0.000000374 -0.000002642 -0.000001609 46 1 -0.000000206 0.000001925 -0.000000648 47 1 0.000000199 -0.000001329 -0.000001086 48 1 -0.000000388 0.000003261 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000006 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -3.77D-11 DEPred=-3.86D-12 R= 9.78D+00 Trust test= 9.78D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.91579894D-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: 0.88536 0.11464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.502153D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714511 2.562696 2 9 0 -3.569187 -1.142768 1.731905 3 9 0 -7.010343 -1.112178 -1.438205 4 8 0 -0.873559 0.290275 -1.258480 5 7 0 -2.130716 2.040709 0.730753 6 7 0 1.550277 -1.017723 0.229857 7 7 0 -1.823379 2.743142 -0.382137 8 7 0 -3.484786 3.761554 0.751163 9 7 0 8.660964 0.929663 -1.670678 10 6 0 -1.561303 -0.209814 -0.138801 11 6 0 -0.886714 -1.562264 0.256171 12 6 0 -1.438146 0.801590 1.025632 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805309 -2.513694 -0.940741 15 6 0 0.478424 -1.383335 0.866204 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519363 -0.242478 -1.770090 18 6 0 2.652168 -0.968557 1.055224 19 6 0 -5.304170 -1.134884 0.170772 20 6 0 -4.851002 -0.456602 -2.113593 21 6 0 -3.122148 2.659641 1.390310 22 6 0 2.404217 -1.316038 2.361010 23 6 0 -5.722417 -0.899781 -1.130730 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665702 3.762725 -0.326420 26 6 0 5.113806 -0.522461 1.273539 27 6 0 4.033869 -0.212325 -0.863938 28 6 0 6.325760 -0.139196 0.723650 29 6 0 5.240877 0.172568 -1.425722 30 6 0 6.396820 0.211572 -0.633213 31 6 0 7.644694 0.607336 -1.205052 32 1 0 -1.527029 -2.012007 1.020949 33 1 0 -0.380155 1.026614 1.182503 34 1 0 -1.859326 0.401275 1.947620 35 1 0 -0.152185 -2.100509 -1.710755 36 1 0 -1.796840 -2.677958 -1.370251 37 1 0 -0.403919 -3.479708 -0.623568 38 1 0 -1.072263 1.245537 -1.315171 39 1 0 -2.815623 0.095728 -2.522175 40 1 0 -5.989074 -1.482690 0.934829 41 1 0 -5.210877 -0.286109 -3.121965 42 1 0 -3.535539 2.282934 2.315552 43 1 0 3.087328 -1.361050 3.197084 44 1 0 -2.680008 4.529057 -1.089411 45 1 0 5.080891 -0.791460 2.324014 46 1 0 3.135433 -0.244034 -1.469696 47 1 0 7.219371 -0.110093 1.337856 48 1 0 5.294590 0.443760 -2.474773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273457 6.297563 0.000000 5 N 5.075912 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811923 7 N 5.930661 4.755767 6.548540 2.772488 1.351442 8 N 7.156473 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862704 15.805475 9.564824 11.111330 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672588 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916176 4.081850 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400982 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641548 11.141222 5.201011 6.619008 25 C 7.072794 5.396003 6.623945 4.017265 2.090255 26 C 4.702403 8.717182 12.437698 6.551351 7.703736 27 C 4.977178 8.087682 11.095681 4.948851 6.754355 28 C 6.077503 9.996686 13.545183 7.479538 8.732928 29 C 6.294682 9.450818 12.318406 6.117855 7.904475 30 C 6.767070 10.331957 13.496383 7.297641 8.827515 31 C 8.191640 11.723469 14.757412 8.524319 10.067797 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270986 3.895894 7.443248 2.596929 2.072904 34 H 3.416329 2.313921 6.347231 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537870 5.198580 36 H 4.784387 3.888624 5.443979 3.110522 5.176051 37 H 3.821414 4.585681 7.064961 3.851812 5.940625 38 H 5.208250 4.606876 6.390208 0.977354 2.436889 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866804 3.475228 6.139360 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186077 6.699458 44 H 8.005954 6.396879 7.120182 4.610761 3.131548 45 H 4.433124 8.677434 12.667087 7.032773 7.909926 46 H 4.909746 7.483977 10.182899 4.049952 6.147711 47 H 6.775522 10.845030 14.532565 8.508629 9.613461 48 H 7.118558 9.938801 12.446156 6.288799 8.243835 6 7 8 9 10 6 N 0.000000 7 N 5.089223 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717765 12.704494 0.000000 10 C 3.235823 2.974533 4.501509 10.399029 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453637 1.547259 13 C 4.676165 3.424826 4.416698 11.841532 1.535095 14 C 3.026056 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702992 12.939796 2.577683 17 C 5.504729 3.703607 4.731826 12.237000 2.548759 18 C 1.377612 5.989427 7.754264 6.865815 4.444629 19 C 6.855702 5.240296 5.255675 14.236512 3.867899 20 C 6.839809 4.733160 5.278846 13.590112 3.844845 21 C 6.058152 2.198942 1.324473 12.296512 3.606686 22 C 2.315172 6.471041 7.940649 7.774610 4.816445 23 C 7.399809 5.388300 5.502414 14.509310 4.332995 24 C 2.454827 6.710399 8.605264 5.395751 5.557502 25 C 6.398172 1.323693 1.353545 11.752729 4.127464 26 C 3.746104 7.844103 9.620886 4.833157 6.830046 27 C 2.830774 6.578318 8.656237 4.833733 5.641966 28 C 4.880665 8.714305 10.557624 3.511189 7.934392 29 C 4.216428 7.589508 9.682812 3.511438 6.933400 30 C 5.073957 8.604856 10.590798 2.591975 7.984594 31 C 6.468516 9.740804 11.732058 1.163403 9.303494 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968739 2.734495 4.159890 9.481133 2.160950 34 H 4.073040 3.303544 3.919835 11.137674 2.194402 35 H 2.799424 5.293304 7.178513 9.319611 2.833969 36 H 4.064470 5.510481 6.986907 11.066655 2.768336 37 H 3.257083 6.387255 7.988586 10.134648 3.502392 38 H 3.793042 1.917694 4.052203 9.744838 1.934180 39 H 5.279634 3.545859 4.959920 11.538308 2.710563 40 H 7.586500 6.078246 5.814404 15.074208 4.730544 41 H 7.581766 5.306427 5.862089 14.000440 4.714285 42 H 6.411707 3.228129 2.153186 12.902561 4.016871 43 H 3.359291 7.332820 8.684255 7.746476 5.836373 44 H 7.099475 2.103222 2.150451 11.912647 4.961054 45 H 4.111195 8.214962 9.827239 5.633538 7.107919 46 H 2.449448 5.890315 8.050109 5.652385 4.881780 47 H 5.847229 9.636941 11.397931 3.494361 8.904532 48 H 4.844671 7.767352 9.924307 3.495017 7.272358 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583408 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688994 8.337943 6.626007 4.732208 27 C 5.223898 5.877197 7.086944 5.359090 4.123815 28 C 7.366372 7.826526 9.445902 7.698090 5.979929 29 C 6.586788 7.142420 8.357148 6.633821 5.509512 30 C 7.548998 8.030354 9.460034 7.706641 6.310261 31 C 8.923410 9.354767 10.760563 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835309 8.594922 6.947811 4.863973 46 H 4.570996 5.313908 6.256711 4.578274 3.716737 47 H 8.305869 8.710984 10.422556 8.681290 6.876334 48 H 7.049163 7.596750 8.616389 6.950436 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827799 4.543887 4.997723 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809832 1.470284 9.276090 9.178013 25 C 4.912315 4.342185 7.250774 5.585274 5.076637 26 C 9.127107 9.158257 2.511239 10.494064 10.524942 27 C 8.141657 7.607453 2.482774 9.440377 8.975648 28 C 10.326689 10.156568 3.780616 11.685562 11.535628 29 C 9.463136 8.776825 3.762801 10.745056 10.134843 30 C 10.483382 9.991464 4.273868 11.805613 11.364484 31 C 11.830076 11.210603 5.702421 13.137781 12.573776 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632064 5.471891 5.749144 34 H 2.893271 4.122076 4.798582 4.169403 5.116594 35 H 4.550983 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715224 4.803170 7.102700 4.405635 5.371483 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798615 4.892380 7.953322 6.368243 5.533440 45 H 9.240199 9.540830 2.745885 10.611498 10.883336 46 H 7.392140 6.661572 2.670899 8.643590 8.015169 47 H 11.250885 11.180217 4.655769 12.619483 12.558920 48 H 9.811391 8.868668 4.630109 11.037425 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823630 2.538608 9.812088 0.000000 25 C 2.091004 7.662911 5.632884 7.947040 0.000000 26 C 8.830082 3.025596 11.106152 1.403782 9.024602 27 C 8.033580 3.778126 9.784114 1.403217 7.808599 28 C 9.876280 4.409581 12.213754 2.425957 9.857689 29 C 9.168193 4.960033 11.019563 2.426841 8.752811 30 C 10.034862 5.219181 12.180252 2.803777 9.738281 31 C 11.263780 6.624105 13.452010 4.232348 10.818167 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664017 3.871289 34 H 2.646796 4.614960 5.108078 6.065512 4.137734 35 H 6.410641 4.871330 5.727623 4.901476 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009714 4.634092 5.932930 5.355597 7.593208 38 H 3.677139 5.671145 5.124485 5.635218 3.138936 39 H 4.687766 7.285968 3.372922 7.434890 4.276761 40 H 5.058224 8.515228 2.162735 9.990027 6.336397 41 H 5.779348 9.439991 2.145526 9.850677 5.539499 42 H 1.081145 6.945169 5.175806 8.213265 3.150622 43 H 7.614985 1.080595 9.826208 2.948837 8.471453 44 H 3.136752 8.480559 6.223362 8.508592 1.081491 45 H 8.948282 2.727844 11.342771 2.165836 9.368837 46 H 7.467817 4.044525 8.888554 2.147345 7.142434 47 H 10.706129 5.068220 13.198765 3.408811 10.746311 48 H 9.523155 5.902198 11.179714 3.409988 8.888037 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708899 5.020607 6.821947 6.255257 7.063180 34 H 7.066275 6.558285 8.293723 7.864135 8.652204 35 H 6.255150 4.669624 7.192833 5.859457 7.028249 36 H 7.706673 6.350816 8.763924 7.593288 8.719442 37 H 6.541377 5.516115 7.632994 6.770989 7.737939 38 H 6.935033 5.329311 7.797758 6.404624 7.571086 39 H 8.812801 7.054091 9.703374 8.131132 9.404824 40 H 11.149471 10.262006 12.389702 11.594131 12.599193 41 H 11.223876 9.516799 12.161593 10.598433 11.881928 42 H 9.152443 8.580875 10.278429 9.771196 10.565866 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583575 8.222390 10.304545 9.046133 10.061690 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382984 3.251866 0.000000 34 H 10.015398 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045564 2.473855 4.854832 4.877627 1.774130 38 H 8.740982 4.034335 2.601022 3.460932 3.492714 39 H 10.555321 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494156 6.149628 4.650795 6.438174 41 H 13.028373 5.806306 6.602088 6.116052 5.556431 42 H 11.840604 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397808 5.926898 44 H 11.045033 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867833 7.052014 6.736324 46 H 4.596554 5.573831 4.583455 6.086221 3.783257 47 H 2.676188 8.956407 7.685638 9.113509 8.221655 48 H 2.676179 8.048935 6.776291 8.410581 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701718 43 H 6.815416 5.592396 6.667604 8.347273 9.354874 44 H 7.266355 8.338940 3.662966 4.661074 7.154618 45 H 8.031790 6.782187 7.433325 9.307395 11.178182 46 H 5.501016 4.869551 4.466251 6.052951 9.516965 47 H 9.758065 8.562478 8.810645 10.753758 13.285687 48 H 7.826460 7.161953 6.521069 8.117816 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807099 4.167826 9.291370 0.000000 45 H 11.654809 9.148488 2.249661 10.009542 0.000000 46 H 8.508387 8.075614 4.798841 7.533019 4.298456 47 H 13.207273 11.061219 4.700574 11.198707 2.451503 48 H 10.550659 10.212784 6.348173 9.066593 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010050491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 1 cycles NFock= 1 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 0.000000467 -0.000003160 -0.000002112 2 9 0.000000310 -0.000002314 -0.000000774 3 9 -0.000000179 0.000001406 -0.000000222 4 8 -0.000000202 0.000001489 0.000000600 5 7 0.000000005 -0.000000962 0.000002898 6 7 0.000000084 -0.000000269 -0.000001380 7 7 -0.000000143 0.000000361 0.000003846 8 7 -0.000000126 -0.000001109 0.000005269 9 7 -0.000000305 0.000002407 -0.000000017 10 6 -0.000000029 0.000000075 0.000000091 11 6 0.000000102 -0.000000378 -0.000001684 12 6 0.000000098 -0.000001322 0.000001317 13 6 -0.000000075 0.000000409 0.000000009 14 6 -0.000000026 0.000001088 -0.000002855 15 6 0.000000170 -0.000001030 -0.000001640 16 6 0.000000150 -0.000000767 -0.000000432 17 6 -0.000000236 0.000001988 0.000000361 18 6 0.000000218 -0.000001206 -0.000001436 19 6 0.000000076 -0.000000489 -0.000000489 20 6 -0.000000279 0.000002352 0.000000256 21 6 0.000000113 -0.000001948 0.000003843 22 6 0.000000394 -0.000002798 -0.000001848 23 6 -0.000000128 0.000001098 -0.000000132 24 6 0.000000100 -0.000000446 -0.000001154 25 6 -0.000000206 0.000000215 0.000005095 26 6 0.000000240 -0.000001370 -0.000001287 27 6 -0.000000130 0.000001257 -0.000000750 28 6 0.000000102 -0.000000657 -0.000000994 29 6 -0.000000219 0.000002000 -0.000000439 30 6 -0.000000116 0.000001047 -0.000000556 31 6 -0.000000176 0.000001839 -0.000000282 32 1 0.000000245 -0.000001351 -0.000002132 33 1 0.000000120 -0.000001499 0.000001434 34 1 0.000000271 -0.000002504 0.000000879 35 1 -0.000000157 0.000002073 -0.000002444 36 1 -0.000000074 0.000001574 -0.000002908 37 1 0.000000072 0.000000723 -0.000004105 38 1 -0.000000251 0.000001539 0.000001795 39 1 -0.000000385 0.000002945 0.000000649 40 1 0.000000206 -0.000001455 -0.000000819 41 1 -0.000000454 0.000003569 0.000000530 42 1 0.000000226 -0.000003029 0.000003441 43 1 0.000000529 -0.000003805 -0.000002021 44 1 -0.000000379 0.000001203 0.000006072 45 1 0.000000380 -0.000002661 -0.000001614 46 1 -0.000000215 0.000001944 -0.000000648 47 1 0.000000205 -0.000001351 -0.000001089 48 1 -0.000000392 0.000003279 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000038 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 Trust test= 0.00D+00 RLast= 3.88D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.60556210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07271 0.92729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 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-0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.821726D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714510 2.562697 2 9 0 -3.569188 -1.142768 1.731905 3 9 0 -7.010343 -1.112179 -1.438206 4 8 0 -0.873559 0.290276 -1.258480 5 7 0 -2.130717 2.040709 0.730754 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823379 2.743143 -0.382137 8 7 0 -3.484788 3.761553 0.751162 9 7 0 8.660965 0.929660 -1.670679 10 6 0 -1.561303 -0.209813 -0.138800 11 6 0 -0.886714 -1.562263 0.256171 12 6 0 -1.438147 0.801591 1.025633 13 6 0 -3.038210 -0.457602 -0.476237 14 6 0 -0.805309 -2.513693 -0.940741 15 6 0 0.478424 -1.383334 0.866204 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519363 -0.242478 -1.770090 18 6 0 2.652169 -0.968556 1.055225 19 6 0 -5.304170 -1.134885 0.170772 20 6 0 -4.851002 -0.456602 -2.113593 21 6 0 -3.122150 2.659641 1.390309 22 6 0 2.404218 -1.316037 2.361011 23 6 0 -5.722417 -0.899782 -1.130731 24 6 0 3.948878 -0.565543 0.491434 25 6 0 -2.665704 3.762725 -0.326420 26 6 0 5.113807 -0.522462 1.273538 27 6 0 4.033869 -0.212324 -0.863937 28 6 0 6.325761 -0.139198 0.723650 29 6 0 5.240877 0.172568 -1.425722 30 6 0 6.396821 0.211571 -0.633214 31 6 0 7.644695 0.607334 -1.205052 32 1 0 -1.527029 -2.012006 1.020949 33 1 0 -0.380156 1.026615 1.182504 34 1 0 -1.859326 0.401276 1.947620 35 1 0 -0.152185 -2.100508 -1.710754 36 1 0 -1.796839 -2.677958 -1.370250 37 1 0 -0.403918 -3.479708 -0.623567 38 1 0 -1.072263 1.245537 -1.315171 39 1 0 -2.815623 0.095728 -2.522175 40 1 0 -5.989074 -1.482691 0.934828 41 1 0 -5.210876 -0.286110 -3.121966 42 1 0 -3.535542 2.282933 2.315552 43 1 0 3.087329 -1.361048 3.197084 44 1 0 -2.680010 4.529057 -1.089410 45 1 0 5.080892 -0.791462 2.324014 46 1 0 3.135432 -0.244032 -1.469696 47 1 0 7.219372 -0.110096 1.337855 48 1 0 5.294590 0.443761 -2.474772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611007 4.273457 6.297563 0.000000 5 N 5.075912 3.634010 6.201277 2.932833 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811924 7 N 5.930660 4.755767 6.548540 2.772488 1.351442 8 N 7.156472 5.002134 6.401261 4.786120 2.189802 9 N 9.352683 12.862705 15.805475 9.564825 11.111332 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672587 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660119 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843805 6.111069 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140503 5.872913 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641548 11.141222 5.201011 6.619010 25 C 7.072794 5.396003 6.623945 4.017265 2.090255 26 C 4.702403 8.717182 12.437698 6.551352 7.703738 27 C 4.977178 8.087682 11.095681 4.948851 6.754356 28 C 6.077503 9.996687 13.545183 7.479539 8.732930 29 C 6.294682 9.450818 12.318406 6.117855 7.904476 30 C 6.767070 10.331957 13.496383 7.297642 8.827516 31 C 8.191640 11.723469 14.757412 8.524320 10.067799 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270986 3.895894 7.443248 2.596929 2.072904 34 H 3.416329 2.313921 6.347231 3.356059 2.059650 35 H 4.384978 4.944197 6.934365 2.537870 5.198580 36 H 4.784387 3.888624 5.443978 3.110522 5.176051 37 H 3.821414 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866804 3.475227 6.139359 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186077 6.699458 44 H 8.005954 6.396879 7.120182 4.610760 3.131548 45 H 4.433124 8.677435 12.667088 7.032773 7.909929 46 H 4.909746 7.483976 10.182899 4.049952 6.147711 47 H 6.775522 10.845031 14.532566 8.508630 9.613464 48 H 7.118558 9.938801 12.446156 6.288799 8.243836 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961689 2.254286 0.000000 9 N 7.613555 10.717767 12.704498 0.000000 10 C 3.235824 2.974533 4.501509 10.399030 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588012 2.428959 3.609080 10.453638 1.547259 13 C 4.676165 3.424827 4.416697 11.841532 1.535095 14 C 3.026056 5.383570 7.029998 10.099497 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317761 4.702992 12.939797 2.577683 17 C 5.504729 3.703607 4.731825 12.237000 2.548759 18 C 1.377612 5.989428 7.754265 6.865815 4.444629 19 C 6.855702 5.240297 5.255674 14.236512 3.867899 20 C 6.839809 4.733160 5.278844 13.590112 3.844845 21 C 6.058153 2.198942 1.324473 12.296515 3.606686 22 C 2.315172 6.471041 7.940650 7.774610 4.816445 23 C 7.399809 5.388301 5.502413 14.509310 4.332995 24 C 2.454827 6.710400 8.605266 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752732 4.127464 26 C 3.746104 7.844105 9.620889 4.833157 6.830047 27 C 2.830774 6.578319 8.656238 4.833733 5.641966 28 C 4.880665 8.714307 10.557628 3.511189 7.934393 29 C 4.216428 7.589509 9.682814 3.511438 6.933400 30 C 5.073957 8.604858 10.590801 2.591975 7.984594 31 C 6.468516 9.740805 11.732061 1.163403 9.303495 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968740 2.734495 4.159891 9.481135 2.160950 34 H 4.073040 3.303544 3.919835 11.137675 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510481 6.986907 11.066654 2.768336 37 H 3.257082 6.387255 7.988586 10.134647 3.502392 38 H 3.793042 1.917694 4.052203 9.744839 1.934180 39 H 5.279634 3.545859 4.959919 11.538308 2.710563 40 H 7.586500 6.078246 5.814403 15.074208 4.730544 41 H 7.581766 5.306427 5.862088 14.000440 4.714285 42 H 6.411708 3.228129 2.153186 12.902564 4.016870 43 H 3.359291 7.332820 8.684256 7.746476 5.836372 44 H 7.099475 2.103222 2.150451 11.912650 4.961054 45 H 4.111195 8.214964 9.827242 5.633539 7.107920 46 H 2.449448 5.890315 8.050109 5.652385 4.881780 47 H 5.847229 9.636944 11.397935 3.494361 8.904533 48 H 4.844671 7.767353 9.924308 3.495017 7.272358 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583409 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688996 8.337944 6.626007 4.732208 27 C 5.223898 5.877198 7.086944 5.359090 4.123815 28 C 7.366372 7.826528 9.445902 7.698090 5.979929 29 C 6.586788 7.142420 8.357148 6.633820 5.509512 30 C 7.548998 8.030355 9.460034 7.706641 6.310261 31 C 8.923410 9.354769 10.760563 9.011839 7.720641 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835311 8.594922 6.947810 4.863973 46 H 4.570996 5.313908 6.256711 4.578274 3.716737 47 H 8.305869 8.710986 10.422556 8.681289 6.876334 48 H 7.049163 7.596751 8.616389 6.950436 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309082 6.827800 4.543887 4.997723 22 C 6.662684 7.301187 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809832 1.470284 9.276091 9.178013 25 C 4.912315 4.342184 7.250775 5.585274 5.076636 26 C 9.127108 9.158258 2.511239 10.494064 10.524942 27 C 8.141657 7.607453 2.482774 9.440377 8.975647 28 C 10.326689 10.156568 3.780616 11.685562 11.535629 29 C 9.463136 8.776825 3.762801 10.745056 10.134843 30 C 10.483382 9.991464 4.273868 11.805614 11.364484 31 C 11.830077 11.210603 5.702421 13.137782 12.573776 32 H 2.737821 3.858824 4.307628 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798583 4.169404 5.116594 35 H 4.550982 3.846256 4.098335 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849011 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102701 4.405633 5.371481 43 H 7.581470 8.341007 2.220580 8.923394 9.593665 44 H 5.798615 4.892380 7.953322 6.368242 5.533440 45 H 9.240199 9.540831 2.745885 10.611498 10.883336 46 H 7.392140 6.661572 2.670899 8.643589 8.015168 47 H 11.250886 11.180218 4.655769 12.619484 12.558921 48 H 9.811391 8.868668 4.630109 11.037425 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823632 2.538608 9.812088 0.000000 25 C 2.091004 7.662911 5.632883 7.947042 0.000000 26 C 8.830085 3.025596 11.106152 1.403782 9.024604 27 C 8.033581 3.778126 9.784114 1.403217 7.808599 28 C 9.876283 4.409581 12.213755 2.425957 9.857692 29 C 9.168194 4.960033 11.019563 2.426841 8.752812 30 C 10.034864 5.219181 12.180252 2.803777 9.738284 31 C 11.263783 6.624105 13.452010 4.232348 10.818170 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664019 3.871289 34 H 2.646796 4.614960 5.108078 6.065513 4.137734 35 H 6.410640 4.871330 5.727622 4.901476 6.527761 36 H 6.153624 5.781524 4.316183 6.398549 6.582317 37 H 7.009713 4.634091 5.932930 5.355597 7.593208 38 H 3.677139 5.671145 5.124485 5.635218 3.138936 39 H 4.687765 7.285967 3.372922 7.434890 4.276761 40 H 5.058224 8.515228 2.162735 9.990027 6.336397 41 H 5.779347 9.439991 2.145526 9.850677 5.539498 42 H 1.081145 6.945170 5.175805 8.213267 3.150622 43 H 7.614985 1.080595 9.826208 2.948837 8.471453 44 H 3.136752 8.480560 6.223362 8.508593 1.081491 45 H 8.948285 2.727844 11.342772 2.165836 9.368840 46 H 7.467817 4.044525 8.888554 2.147345 7.142434 47 H 10.706132 5.068220 13.198765 3.408811 10.746314 48 H 9.523156 5.902198 11.179714 3.409988 8.888038 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708901 5.020608 6.821949 6.255258 7.063182 34 H 7.066276 6.558286 8.293725 7.864136 8.652205 35 H 6.255150 4.669623 7.192833 5.859457 7.028248 36 H 7.706673 6.350816 8.763923 7.593288 8.719442 37 H 6.541376 5.516115 7.632993 6.770988 7.737938 38 H 6.935034 5.329311 7.797759 6.404625 7.571087 39 H 8.812801 7.054090 9.703374 8.131132 9.404824 40 H 11.149472 10.262006 12.389703 11.594131 12.599193 41 H 11.223876 9.516799 12.161593 10.598433 11.881928 42 H 9.152446 8.580877 10.278432 9.771197 10.565869 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583577 8.222390 10.304548 9.046134 10.061692 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382985 3.251866 0.000000 34 H 10.015399 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998150 2.496823 4.716715 4.527013 1.776029 37 H 9.045563 2.473855 4.854832 4.877627 1.774130 38 H 8.740982 4.034335 2.601022 3.460932 3.492714 39 H 10.555321 4.319346 4.530198 4.581150 3.546232 40 H 13.958042 4.494156 6.149628 4.650795 6.438174 41 H 13.028373 5.806307 6.602088 6.116052 5.556431 42 H 11.840607 4.914938 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397809 5.926898 44 H 11.045035 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867835 7.052016 6.736323 46 H 4.596554 5.573831 4.583455 6.086221 3.783258 47 H 2.676188 8.956407 7.685640 9.113511 8.221655 48 H 2.676179 8.048935 6.776292 8.410582 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508445 5.357775 4.701717 43 H 6.815416 5.592396 6.667603 8.347273 9.354875 44 H 7.266355 8.338940 3.662966 4.661074 7.154618 45 H 8.031789 6.782185 7.433327 9.307395 11.178183 46 H 5.501017 4.869551 4.466250 6.052951 9.516965 47 H 9.758064 8.562477 8.810646 10.753758 13.285687 48 H 7.826459 7.161952 6.521069 8.117816 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610395 0.000000 44 H 5.807099 4.167826 9.291370 0.000000 45 H 11.654809 9.148492 2.249661 10.009544 0.000000 46 H 8.508386 8.075614 4.798840 7.533018 4.298456 47 H 13.207273 11.061223 4.700574 11.198710 2.451503 48 H 10.550659 10.212786 6.348173 9.066593 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009877406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3347 2940. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 1 cycles NFock= 1 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 0.000000441 -0.000003180 -0.000002094 2 9 0.000000323 -0.000002320 -0.000000737 3 9 -0.000000143 0.000001429 -0.000000204 4 8 -0.000000194 0.000001455 0.000000593 5 7 0.000000011 -0.000001064 0.000002956 6 7 0.000000074 -0.000000242 -0.000001321 7 7 -0.000000178 0.000000369 0.000003650 8 7 0.000000041 -0.000001122 0.000005244 9 7 -0.000000288 0.000002464 -0.000000015 10 6 0.000000022 0.000000068 0.000000077 11 6 0.000000114 -0.000000378 -0.000001662 12 6 0.000000125 -0.000001388 0.000001303 13 6 -0.000000025 0.000000425 0.000000017 14 6 -0.000000024 0.000001090 -0.000002853 15 6 0.000000222 -0.000001036 -0.000001689 16 6 0.000000073 -0.000000788 -0.000000407 17 6 -0.000000286 0.000001981 0.000000283 18 6 0.000000184 -0.000001190 -0.000001502 19 6 0.000000056 -0.000000468 -0.000000519 20 6 -0.000000301 0.000002339 0.000000290 21 6 0.000000012 -0.000001775 0.000003869 22 6 0.000000421 -0.000002810 -0.000001860 23 6 -0.000000122 0.000001100 -0.000000148 24 6 0.000000092 -0.000000451 -0.000001169 25 6 -0.000000301 0.000000247 0.000005202 26 6 0.000000206 -0.000001334 -0.000001281 27 6 -0.000000110 0.000001196 -0.000000745 28 6 0.000000107 -0.000000596 -0.000000984 29 6 -0.000000221 0.000001951 -0.000000440 30 6 -0.000000092 0.000001060 -0.000000585 31 6 -0.000000232 0.000001787 -0.000000261 32 1 0.000000235 -0.000001351 -0.000002130 33 1 0.000000130 -0.000001493 0.000001431 34 1 0.000000256 -0.000002504 0.000000896 35 1 -0.000000154 0.000002071 -0.000002444 36 1 -0.000000083 0.000001576 -0.000002913 37 1 0.000000065 0.000000724 -0.000004103 38 1 -0.000000265 0.000001559 0.000001806 39 1 -0.000000372 0.000002940 0.000000651 40 1 0.000000213 -0.000001447 -0.000000818 41 1 -0.000000445 0.000003569 0.000000539 42 1 0.000000244 -0.000003039 0.000003453 43 1 0.000000536 -0.000003812 -0.000002009 44 1 -0.000000364 0.000001170 0.000006084 45 1 0.000000379 -0.000002635 -0.000001602 46 1 -0.000000198 0.000001914 -0.000000648 47 1 0.000000199 -0.000001319 -0.000001079 48 1 -0.000000385 0.000003255 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000039 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 Trust test= 0.00D+00 RLast= 3.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.68385685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58403 0.41597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.796535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751502 -1.714529 2.562691 2 9 0 -3.569183 -1.142760 1.731910 3 9 0 -7.010350 -1.112171 -1.438188 4 8 0 -0.873561 0.290266 -1.258490 5 7 0 -2.130706 2.040708 0.730745 6 7 0 1.550275 -1.017726 0.229856 7 7 0 -1.823372 2.743137 -0.382150 8 7 0 -3.484770 3.761558 0.751157 9 7 0 8.660958 0.929689 -1.670664 10 6 0 -1.561302 -0.209818 -0.138806 11 6 0 -0.886716 -1.562269 0.256166 12 6 0 -1.438138 0.801588 1.025624 13 6 0 -3.038212 -0.457604 -0.476237 14 6 0 -0.805313 -2.513700 -0.940745 15 6 0 0.478422 -1.383343 0.866200 16 6 0 -3.968979 -0.907487 0.461859 17 6 0 -3.519368 -0.242482 -1.770089 18 6 0 2.652166 -0.968564 1.055223 19 6 0 -5.304171 -1.134876 0.170783 20 6 0 -4.851010 -0.456603 -2.113586 21 6 0 -3.122132 2.659646 1.390305 22 6 0 2.404215 -1.316052 2.361007 23 6 0 -5.722422 -0.899776 -1.130719 24 6 0 3.948875 -0.565544 0.491436 25 6 0 -2.665692 3.762723 -0.326431 26 6 0 5.113803 -0.522464 1.273541 27 6 0 4.033866 -0.212318 -0.863934 28 6 0 6.325757 -0.139193 0.723656 29 6 0 5.240873 0.172582 -1.425715 30 6 0 6.396816 0.211584 -0.633205 31 6 0 7.644689 0.607356 -1.205041 32 1 0 -1.527032 -2.012010 1.020944 33 1 0 -0.380146 1.026609 1.182490 34 1 0 -1.859316 0.401277 1.947614 35 1 0 -0.152186 -2.100517 -1.710758 36 1 0 -1.796843 -2.677962 -1.370256 37 1 0 -0.403925 -3.479715 -0.623571 38 1 0 -1.072263 1.245528 -1.315183 39 1 0 -2.815630 0.095719 -2.522178 40 1 0 -5.989073 -1.482677 0.934843 41 1 0 -5.210887 -0.286114 -3.121958 42 1 0 -3.535519 2.282943 2.315551 43 1 0 3.087326 -1.361068 3.197081 44 1 0 -2.680000 4.529053 -1.089424 45 1 0 5.080888 -0.791470 2.324015 46 1 0 3.135430 -0.244025 -1.469693 47 1 0 7.219367 -0.110091 1.337862 48 1 0 5.294586 0.443781 -2.474764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753069 4.678898 0.000000 4 O 4.611014 4.273456 6.297563 0.000000 5 N 5.075919 3.634008 6.201277 2.932834 0.000000 6 N 2.562360 5.336726 8.722132 3.130654 4.811915 7 N 5.930670 4.755765 6.548538 2.772488 1.351442 8 N 7.156479 5.002134 6.401264 4.786122 2.189802 9 N 9.352683 12.862694 15.805478 9.564822 11.111307 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672594 2.969963 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916173 4.081855 6.380770 2.822737 5.029233 15 C 1.749953 4.146135 7.839990 3.023761 4.306974 16 C 5.229508 1.352117 3.591937 3.738426 3.484739 17 C 6.259412 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260466 9.980077 4.400986 5.660112 19 C 6.536696 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661205 21 C 5.959273 3.843805 6.111073 4.205490 1.342025 22 C 1.711993 6.008933 10.154284 5.140509 5.872913 23 C 7.497786 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641540 11.141223 5.201013 6.618997 25 C 7.072802 5.396001 6.623945 4.017266 2.090255 26 C 4.702403 8.717173 12.437697 6.551354 7.703726 27 C 4.977178 8.087674 11.095684 4.948849 6.754337 28 C 6.077503 9.996677 13.545183 7.479539 8.732913 29 C 6.294682 9.450810 12.318410 6.117853 7.904454 30 C 6.767070 10.331948 13.496386 7.297640 8.827496 31 C 8.191640 11.723459 14.757415 8.524317 10.067776 32 H 2.767164 2.330546 6.076497 3.305045 4.107696 33 H 3.270996 3.895892 7.443248 2.596929 2.072904 34 H 3.416332 2.313919 6.347230 3.356059 2.059650 35 H 4.384975 4.944201 6.934373 2.537868 5.198579 36 H 4.784384 3.888633 5.443985 3.110517 5.176052 37 H 3.821408 4.585685 7.064965 3.851810 5.940625 38 H 5.208259 4.606875 6.390207 0.977354 2.436890 39 H 6.469723 4.494322 4.497744 2.325164 3.851443 40 H 6.938227 2.570356 2.609896 5.841447 5.229044 41 H 8.360962 5.195101 2.599138 4.755747 5.453892 42 H 5.866806 3.475228 6.139365 4.881655 2.131617 43 H 2.446111 6.819347 11.113538 6.186084 6.699459 44 H 8.005963 6.396876 7.120180 4.610761 3.131548 45 H 4.433124 8.677426 12.667086 7.032778 7.909920 46 H 4.909746 7.483970 10.182903 4.049948 6.147692 47 H 6.775522 10.845021 14.532565 8.508631 9.613448 48 H 7.118558 9.938794 12.446161 6.288794 8.243811 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961680 2.254286 0.000000 9 N 7.613555 10.717745 12.704464 0.000000 10 C 3.235821 2.974532 4.501510 10.399023 0.000000 11 C 2.497227 4.452111 5.944581 10.053885 1.562112 12 C 3.588003 2.428959 3.609080 10.453618 1.547259 13 C 4.676164 3.424825 4.416700 11.841529 1.535095 14 C 3.026059 5.383569 7.030000 10.099505 2.553918 15 C 1.299030 4.887174 6.495393 8.873539 2.558842 16 C 5.525228 4.317759 4.702993 12.939791 2.577683 17 C 5.504731 3.703606 4.731830 12.237003 2.548759 18 C 1.377612 5.989425 7.754257 6.865815 4.444628 19 C 6.855701 5.240294 5.255676 14.236509 3.867899 20 C 6.839811 4.733160 5.278849 13.590116 3.844845 21 C 6.058143 2.198942 1.324472 12.296484 3.606688 22 C 2.315172 6.471045 7.940648 7.774610 4.816446 23 C 7.399810 5.388299 5.502416 14.509311 4.332995 24 C 2.454827 6.710392 8.605251 5.395751 5.557499 25 C 6.398166 1.323693 1.353545 11.752705 4.127464 26 C 3.746104 7.844097 9.620873 4.833157 6.830044 27 C 2.830774 6.578303 8.656217 4.833733 5.641961 28 C 4.880665 8.714295 10.557606 3.511189 7.934389 29 C 4.216428 7.589489 9.682787 3.511438 6.933394 30 C 5.073957 8.604841 10.590775 2.591975 7.984589 31 C 6.468516 9.740785 11.732031 1.163403 9.303489 32 H 3.329300 4.966681 6.102427 10.940453 2.143384 33 H 2.968728 2.734496 4.159890 9.481110 2.160950 34 H 4.073030 3.303544 3.919835 11.137653 2.194402 35 H 2.799427 5.293302 7.178514 9.319618 2.833970 36 H 4.064472 5.510478 6.986910 11.066662 2.768335 37 H 3.257088 6.387254 7.988587 10.134661 3.502392 38 H 3.793042 1.917694 4.052204 9.744831 1.934180 39 H 5.279638 3.545860 4.959924 11.538313 2.710563 40 H 7.586498 6.078243 5.814403 15.074203 4.730544 41 H 7.581769 5.306427 5.862094 14.000448 4.714285 42 H 6.411696 3.228129 2.153186 12.902530 4.016872 43 H 3.359291 7.332827 8.684255 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912623 4.961053 45 H 4.111195 8.214961 9.827230 5.633538 7.107918 46 H 2.449448 5.890298 8.050088 5.652385 4.881774 47 H 5.847229 9.636933 11.397913 3.494361 8.904529 48 H 4.844671 7.767329 9.924279 3.495017 7.272352 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070690 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815233 4.491025 17 C 3.574690 3.638353 1.397083 3.634878 4.922795 18 C 3.676229 4.457006 5.914968 4.280829 2.221021 19 C 4.438904 4.407590 2.451919 4.834912 5.829556 20 C 4.749089 4.804724 2.442775 4.687736 6.175825 21 C 4.909982 2.534010 3.634318 6.129026 5.439158 22 C 3.914231 4.585993 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178687 6.532380 24 C 4.942848 5.583396 7.054602 5.333737 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688985 8.337942 6.626011 4.732208 27 C 5.223899 5.877182 7.086943 5.359096 4.123815 28 C 7.366373 7.826514 9.445900 7.698095 5.979929 29 C 6.586788 7.142402 8.357146 6.633828 5.509512 30 C 7.548998 8.030338 9.460031 7.706647 6.310261 31 C 8.923411 9.354750 10.760560 9.011846 7.720641 32 H 1.094147 2.815006 2.634653 2.149604 2.107371 33 H 2.795886 1.092973 3.466926 4.150022 2.577799 34 H 2.768115 1.089819 2.828873 4.236818 3.133583 35 H 2.167495 4.190904 3.542929 1.090969 2.748221 36 H 2.172176 4.239832 2.696341 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718958 38 H 3.222932 2.410461 2.733028 3.787250 3.751536 39 H 3.766806 3.870740 2.131098 3.653953 4.951718 40 H 5.147911 5.092850 3.427756 5.608227 6.468622 41 H 5.633716 5.711319 3.427793 5.397121 7.034028 42 H 5.103223 2.873558 3.943602 6.408220 5.626189 43 H 4.947976 5.465541 7.199425 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982587 45 H 6.362580 6.835303 8.594921 6.947812 4.863973 46 H 4.570997 5.313891 6.256710 4.578281 3.716737 47 H 8.305869 8.710973 10.422554 8.681294 6.876334 48 H 7.049164 7.596731 8.616387 6.950444 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647960 6.826230 0.000000 19 C 1.385340 2.783679 8.007071 0.000000 20 C 2.759382 1.391800 8.160950 2.425645 0.000000 21 C 3.782010 4.309087 6.827790 4.543889 4.997727 22 C 6.662679 7.301188 1.373790 8.015555 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809835 1.470284 9.276088 9.178015 25 C 4.912314 4.342186 7.250770 5.585273 5.076638 26 C 9.127103 9.158260 2.511239 10.494060 10.524945 27 C 8.141653 7.607455 2.482774 9.440375 8.975652 28 C 10.326684 10.156570 3.780616 11.685558 11.535631 29 C 9.463132 8.776828 3.762801 10.745055 10.134848 30 C 10.483377 9.991466 4.273868 11.805611 11.364488 31 C 11.830071 11.210606 5.702421 13.137779 12.573780 32 H 2.737819 3.858821 4.307627 3.969750 4.826323 33 H 4.140019 4.492553 3.632056 5.471891 5.749144 34 H 2.893270 4.122076 4.798572 4.169403 5.116594 35 H 4.550988 3.846262 4.098337 5.569165 4.994363 36 H 3.348044 3.009738 5.347773 4.130044 3.849014 37 H 4.528148 4.636828 4.296967 5.490144 5.579956 38 H 4.022974 2.899903 4.938867 5.077742 4.220619 39 H 3.352777 1.084096 6.620219 3.867717 2.148203 40 H 2.152983 3.867064 8.657356 1.083441 3.411882 41 H 3.843460 2.165800 8.929848 3.401653 1.084155 42 H 3.715227 4.803175 7.102688 4.405638 5.371488 43 H 7.581465 8.341008 2.220580 8.923388 9.593665 44 H 5.798613 4.892381 7.953320 6.368240 5.533440 45 H 9.240194 9.540833 2.745885 10.611493 10.883337 46 H 7.392138 6.661575 2.670899 8.643589 8.015173 47 H 11.250880 11.180220 4.655769 12.619479 12.558923 48 H 9.811388 8.868671 4.630109 11.037424 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078046 8.854810 0.000000 24 C 7.823615 2.538609 9.812088 0.000000 25 C 2.091004 7.662914 5.632883 7.947031 0.000000 26 C 8.830067 3.025596 11.106151 1.403782 9.024594 27 C 8.033560 3.778126 9.784116 1.403217 7.808582 28 C 9.876261 4.409581 12.213754 2.425957 9.857677 29 C 9.168169 4.960033 11.019565 2.426841 8.752789 30 C 10.034838 5.219181 12.180253 2.803777 9.738262 31 C 11.263754 6.624105 13.452012 4.232348 10.818145 32 H 4.950267 4.211275 4.844379 5.688427 6.038171 33 H 3.198200 3.824870 6.132031 4.664003 3.871290 34 H 2.646796 4.614955 5.108078 6.065498 4.137734 35 H 6.410642 4.871330 5.727630 4.901480 6.527761 36 H 6.153628 5.781523 4.316189 6.398553 6.582316 37 H 7.009715 4.634091 5.932933 5.355604 7.593208 38 H 3.677140 5.671153 5.124484 5.635218 3.138936 39 H 4.687770 7.285972 3.372922 7.434895 4.276764 40 H 5.058225 8.515221 2.162735 9.990022 6.336395 41 H 5.779352 9.439993 2.145526 9.850682 5.539501 42 H 1.081145 6.945163 5.175811 8.213247 3.150622 43 H 7.614982 1.080595 9.826205 2.948837 8.471457 44 H 3.136752 8.480564 6.223361 8.508584 1.081491 45 H 8.948272 2.727844 11.342770 2.165836 9.368834 46 H 7.467796 4.044525 8.888557 2.147345 7.142415 47 H 10.706110 5.068220 13.198764 3.408811 10.746300 48 H 9.523128 5.902198 11.179717 3.409988 8.888011 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708887 5.020587 6.821932 6.255234 7.063160 34 H 7.066262 6.558269 8.293708 7.864117 8.652186 35 H 6.255153 4.669630 7.192837 5.859464 7.028255 36 H 7.706676 6.350821 8.763928 7.593295 8.719448 37 H 6.541383 5.516126 7.633002 6.771001 7.737949 38 H 6.935035 5.329306 7.797757 6.404617 7.571082 39 H 8.812806 7.054095 9.703379 8.131137 9.404829 40 H 11.149466 10.262004 12.389697 11.594128 12.599188 41 H 11.223881 9.516805 12.161599 10.598440 11.881935 42 H 9.152425 8.580854 10.278407 9.771170 10.565840 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583569 8.222374 10.304534 9.046113 10.061672 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382962 3.251869 0.000000 34 H 10.015378 2.606354 1.778875 0.000000 35 H 8.269195 3.059450 4.266353 4.749416 0.000000 36 H 9.998156 2.496823 4.716713 4.527015 1.776029 37 H 9.045576 2.473855 4.854831 4.877628 1.774130 38 H 8.740975 4.034335 2.601023 3.460933 3.492712 39 H 10.555326 4.319342 4.530199 4.581150 3.546235 40 H 13.958037 4.494153 6.149627 4.650794 6.438181 41 H 13.028381 5.806302 6.602088 6.116052 5.556438 42 H 11.840575 4.914942 3.580305 2.546705 6.846374 43 H 6.634977 5.143112 4.667220 5.397804 5.926897 44 H 11.045011 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867827 7.052004 6.736325 46 H 4.596554 5.573831 4.583433 6.086204 3.783265 47 H 2.676188 8.956407 7.685624 9.113494 8.221659 48 H 2.676179 8.048936 6.776266 8.410562 6.060074 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990216 4.822129 0.000000 39 H 3.171459 4.712193 2.412100 0.000000 40 H 4.931225 6.132756 6.056463 4.951067 0.000000 41 H 4.521625 6.288714 4.768498 2.498557 4.300578 42 H 6.420183 7.187041 4.508447 5.357781 4.701721 43 H 6.815415 5.592395 6.667612 8.347277 9.354867 44 H 7.266353 8.338939 3.662966 4.661076 7.154615 45 H 8.031791 6.782190 7.433330 9.307400 11.178176 46 H 5.501023 4.869563 4.466243 6.052955 9.516964 47 H 9.758068 8.562485 8.810646 10.753763 13.285680 48 H 7.826467 7.161967 6.521058 8.117820 11.943937 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485520 7.610387 0.000000 44 H 5.807100 4.167826 9.291377 0.000000 45 H 11.654812 9.148474 2.249661 10.009541 0.000000 46 H 8.508394 8.075593 4.798841 7.533001 4.298456 47 H 13.207278 11.061196 4.700574 11.198698 2.451503 48 H 10.550667 10.212757 6.348173 9.066567 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012392742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2344 2257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000366 -0.000003117 -0.000001968 2 9 0.000000309 -0.000002341 -0.000000740 3 9 -0.000000057 0.000001427 -0.000000199 4 8 -0.000000170 0.000001417 0.000000612 5 7 0.000000114 -0.000001338 0.000003116 6 7 0.000000107 -0.000000225 -0.000001232 7 7 -0.000000077 0.000000614 0.000003378 8 7 0.000000196 -0.000001351 0.000005027 9 7 -0.000000212 0.000002445 -0.000000065 10 6 0.000000109 0.000000097 -0.000000018 11 6 0.000000180 -0.000000457 -0.000001635 12 6 0.000000206 -0.000001513 0.000001291 13 6 0.000000103 0.000000476 0.000000109 14 6 -0.000000014 0.000001127 -0.000002841 15 6 0.000000316 -0.000001041 -0.000001809 16 6 -0.000000059 -0.000000843 -0.000000239 17 6 -0.000000437 0.000002014 0.000000071 18 6 0.000000138 -0.000001169 -0.000001693 19 6 0.000000030 -0.000000476 -0.000000595 20 6 -0.000000328 0.000002326 0.000000351 21 6 -0.000000316 -0.000001393 0.000003859 22 6 0.000000460 -0.000002803 -0.000001906 23 6 -0.000000119 0.000001102 -0.000000179 24 6 0.000000051 -0.000000439 -0.000001176 25 6 -0.000000480 0.000000377 0.000005459 26 6 0.000000120 -0.000001365 -0.000001286 27 6 -0.000000102 0.000001206 -0.000000631 28 6 0.000000170 -0.000000595 -0.000001030 29 6 -0.000000218 0.000001968 -0.000000440 30 6 -0.000000053 0.000001065 -0.000000630 31 6 -0.000000379 0.000001760 -0.000000173 32 1 0.000000197 -0.000001347 -0.000002118 33 1 0.000000173 -0.000001473 0.000001434 34 1 0.000000222 -0.000002532 0.000000941 35 1 -0.000000157 0.000002073 -0.000002448 36 1 -0.000000109 0.000001575 -0.000002920 37 1 0.000000064 0.000000732 -0.000004094 38 1 -0.000000300 0.000001570 0.000001859 39 1 -0.000000339 0.000002966 0.000000655 40 1 0.000000226 -0.000001454 -0.000000825 41 1 -0.000000419 0.000003570 0.000000568 42 1 0.000000265 -0.000003116 0.000003453 43 1 0.000000542 -0.000003820 -0.000001976 44 1 -0.000000327 0.000001103 0.000006116 45 1 0.000000382 -0.000002638 -0.000001610 46 1 -0.000000191 0.000001928 -0.000000644 47 1 0.000000205 -0.000001336 -0.000001082 48 1 -0.000000386 0.000003247 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006116 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 0.000000359 RMS 0.000000062 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= 4.55D-11 DEPred=-3.80D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.78655610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930383D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 -0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 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-0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000523 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.650682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714478 2.562692 2 9 0 -3.569193 -1.142803 1.731887 3 9 0 -7.010331 -1.112185 -1.438243 4 8 0 -0.873559 0.290315 -1.258459 5 7 0 -2.130744 2.040705 0.730796 6 7 0 1.550283 -1.017714 0.229847 7 7 0 -1.823402 2.743163 -0.382078 8 7 0 -3.484836 3.761533 0.751221 9 7 0 8.660996 0.929570 -1.670705 10 6 0 -1.561306 -0.209798 -0.138792 11 6 0 -0.886708 -1.562249 0.256162 12 6 0 -1.438165 0.801588 1.025659 13 6 0 -3.038209 -0.457593 -0.476241 14 6 0 -0.805299 -2.513664 -0.940762 15 6 0 0.478429 -1.383319 0.866195 16 6 0 -3.968981 -0.907508 0.461837 17 6 0 -3.519357 -0.242448 -1.770092 18 6 0 2.652173 -0.968539 1.055216 19 6 0 -5.304167 -1.134906 0.170744 20 6 0 -4.850993 -0.456577 -2.113606 21 6 0 -3.122192 2.659613 1.390352 22 6 0 2.404219 -1.316006 2.361005 23 6 0 -5.722409 -0.899782 -1.130757 24 6 0 3.948886 -0.565540 0.491424 25 6 0 -2.665739 3.762735 -0.326352 26 6 0 5.113791 -0.522347 1.273558 27 6 0 4.033907 -0.212453 -0.863980 28 6 0 6.325751 -0.139106 0.723665 29 6 0 5.240920 0.172416 -1.425769 30 6 0 6.396841 0.211528 -0.633232 31 6 0 7.644721 0.607265 -1.205075 32 1 0 -1.527020 -2.012005 1.020935 33 1 0 -0.380177 1.026619 1.182539 34 1 0 -1.859346 0.401254 1.947637 35 1 0 -0.152179 -2.100465 -1.710772 36 1 0 -1.796829 -2.677930 -1.370271 37 1 0 -0.403900 -3.479679 -0.623601 38 1 0 -1.072270 1.245575 -1.315135 39 1 0 -2.815616 0.095777 -2.522168 40 1 0 -5.989072 -1.482732 0.934790 41 1 0 -5.210863 -0.286070 -3.121978 42 1 0 -3.535590 2.282882 2.315582 43 1 0 3.087329 -1.361018 3.197079 44 1 0 -2.680045 4.529081 -1.089328 45 1 0 5.080853 -0.791232 2.324061 46 1 0 3.135489 -0.244245 -1.469761 47 1 0 7.219343 -0.109916 1.337894 48 1 0 5.294656 0.443504 -2.474845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753077 4.678898 0.000000 4 O 4.610989 4.273457 6.297563 0.000000 5 N 5.075885 3.634012 6.201275 2.932833 0.000000 6 N 2.562361 5.336742 8.722131 3.130656 4.811947 7 N 5.930631 4.755772 6.548544 2.772492 1.351442 8 N 7.156446 5.002133 6.401250 4.786119 2.189802 9 N 9.352683 12.862733 15.805483 9.564849 11.111412 10 C 3.861499 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672562 2.969966 6.386108 2.407773 1.449835 13 C 5.017650 2.372190 4.139045 2.420112 2.919233 14 C 3.916188 4.081841 6.380757 2.822744 5.029233 15 C 1.749954 4.146145 7.839992 3.023752 4.306977 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259406 3.616211 3.612958 2.746971 3.659983 18 C 2.538000 6.260484 9.980079 4.400977 5.660132 19 C 6.536703 2.333959 2.345283 4.868692 4.524243 20 C 7.405273 4.111171 2.355564 4.136315 4.661201 21 C 5.959244 3.843803 6.111058 4.205487 1.342025 22 C 1.711993 6.008947 10.154289 5.140488 5.872902 23 C 7.497790 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641564 11.141224 5.201015 6.619041 25 C 7.072764 5.396006 6.623943 4.017267 2.090255 26 C 4.702402 8.717181 12.437690 6.551328 7.703708 27 C 4.977180 8.087720 11.095697 4.948900 6.754476 28 C 6.077502 9.996692 13.545178 7.479525 8.732923 29 C 6.294683 9.450857 12.318422 6.117905 7.904601 30 C 6.767070 10.331981 13.496389 7.297659 8.827579 31 C 8.191640 11.723496 14.757419 8.524342 10.067872 32 H 2.767168 2.330544 6.076507 3.305045 4.107691 33 H 3.270953 3.895896 7.443247 2.596929 2.072904 34 H 3.416308 2.313923 6.347230 3.356059 2.059650 35 H 4.384989 4.944189 6.934351 2.537874 5.198583 36 H 4.784396 3.888608 5.443968 3.110531 5.176050 37 H 3.821434 4.585672 7.064956 3.851815 5.940624 38 H 5.208226 4.606877 6.390208 0.977354 2.436889 39 H 6.469713 4.494323 4.497744 2.325165 3.851437 40 H 6.938239 2.570356 2.609896 5.841447 5.229046 41 H 8.360961 5.195101 2.599138 4.755746 5.453886 42 H 5.866782 3.475219 6.139341 4.881649 2.131617 43 H 2.446110 6.819362 11.113545 6.186061 6.699445 44 H 8.005923 6.396882 7.120183 4.610763 3.131548 45 H 4.433122 8.677417 12.667070 7.032725 7.909835 46 H 4.909749 7.484031 10.182926 4.050045 6.147898 47 H 6.775520 10.845027 14.532554 8.508602 9.613421 48 H 7.118559 9.938853 12.446181 6.288875 8.244013 6 7 8 9 10 6 N 0.000000 7 N 5.089243 0.000000 8 N 6.961714 2.254286 0.000000 9 N 7.613557 10.717848 12.704604 0.000000 10 C 3.235832 2.974536 4.501507 10.399057 0.000000 11 C 2.497226 4.452114 5.944578 10.053886 1.562112 12 C 3.588035 2.428960 3.609080 10.453698 1.547259 13 C 4.676170 3.424830 4.416691 11.841553 1.535095 14 C 3.026047 5.383576 7.029994 10.099476 2.553919 15 C 1.299030 4.887173 6.495398 8.873541 2.558841 16 C 5.525237 4.317766 4.702986 12.939819 2.577683 17 C 5.504730 3.703609 4.731816 12.237014 2.548759 18 C 1.377612 5.989434 7.754281 6.865815 4.444632 19 C 6.855707 5.240301 5.255667 14.236530 3.867899 20 C 6.839809 4.733163 5.278833 13.590122 3.844845 21 C 6.058179 2.198942 1.324472 12.296611 3.606683 22 C 2.315172 6.471023 7.940641 7.774610 4.816437 23 C 7.399811 5.388305 5.502403 14.509321 4.332995 24 C 2.454827 6.710427 8.605305 5.395752 5.557512 25 C 6.398194 1.323693 1.353545 11.752831 4.127465 26 C 3.746106 7.844063 9.620855 4.833157 6.830032 27 C 2.830775 6.578447 8.656381 4.833733 5.642013 28 C 4.880666 8.714290 10.557622 3.511189 7.934388 29 C 4.216429 7.589643 9.682968 3.511438 6.933447 30 C 5.073959 8.604920 10.590882 2.591975 7.984616 31 C 6.468518 9.740879 11.732158 1.163404 9.303520 32 H 3.329299 4.966680 6.102420 10.940451 2.143383 33 H 2.968769 2.734493 4.159892 9.481204 2.160951 34 H 4.073063 3.303544 3.919835 11.137734 2.194402 35 H 2.799416 5.293312 7.178512 9.319591 2.833969 36 H 4.064463 5.510489 6.986901 11.066635 2.768337 37 H 3.257066 6.387259 7.988583 10.134606 3.502392 38 H 3.793051 1.917697 4.052202 9.744884 1.934180 39 H 5.279633 3.545860 4.959909 11.538320 2.710563 40 H 7.586506 6.078252 5.814397 15.074227 4.730545 41 H 7.581763 5.306429 5.862075 14.000444 4.714285 42 H 6.411734 3.228129 2.153186 12.902660 4.016865 43 H 3.359291 7.332800 8.684245 7.746475 5.836365 44 H 7.099495 2.103221 2.150450 11.912753 4.961055 45 H 4.111198 8.214857 9.827132 5.633538 7.107882 46 H 2.449448 5.890522 8.050324 5.652385 4.881859 47 H 5.847230 9.636887 11.397883 3.494361 8.904514 48 H 4.844671 7.767551 9.924530 3.495017 7.272425 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531157 3.906177 3.070684 0.000000 15 C 1.505907 2.910769 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815220 4.491031 17 C 3.574692 3.638351 1.397083 3.634876 4.922793 18 C 3.676229 4.457027 5.914971 4.280824 2.221021 19 C 4.438903 4.407591 2.451919 4.834898 5.829561 20 C 4.749091 4.804722 2.442775 4.687730 6.175824 21 C 4.909979 2.534010 3.634307 6.129019 5.439164 22 C 3.914231 4.585986 6.197327 4.757841 2.438781 23 C 5.074092 5.089159 2.798008 5.178676 6.532382 24 C 4.942848 5.583436 7.054611 5.333724 3.585148 25 C 5.644442 3.478974 4.239382 6.575098 6.147343 26 C 6.174341 6.688975 8.337932 6.626023 4.732209 27 C 5.223899 5.877293 7.086978 5.359046 4.123816 28 C 7.366374 7.826525 9.445897 7.698098 5.979930 29 C 6.586788 7.142516 8.357183 6.633779 5.509513 30 C 7.548999 8.030404 9.460050 7.706624 6.310262 31 C 8.923412 9.354824 10.760582 9.011819 7.720642 32 H 1.094147 2.815000 2.634659 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150028 2.577804 34 H 2.768115 1.089819 2.828873 4.236816 3.133594 35 H 2.167496 4.190909 3.542918 1.090969 2.748222 36 H 2.172176 4.239831 2.696334 1.092975 3.443051 37 H 2.164168 4.703084 4.011771 1.093114 2.718956 38 H 3.222931 2.410460 2.733028 3.787256 3.751527 39 H 3.766809 3.870738 2.131099 3.653957 4.951713 40 H 5.147911 5.092851 3.427756 5.608210 6.468629 41 H 5.633718 5.711317 3.427793 5.397117 7.034026 42 H 5.103217 2.873557 3.943585 6.408207 5.626197 43 H 4.947975 5.465531 7.199422 5.796798 3.498553 44 H 6.490816 4.462022 5.036970 7.289513 6.982585 45 H 6.362582 6.835240 8.594892 6.947850 4.863974 46 H 4.570996 5.314055 6.256768 4.578199 3.716739 47 H 8.305870 8.710957 10.422540 8.681311 6.876335 48 H 7.049163 7.596882 8.616440 6.950374 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371914 0.000000 18 C 6.647970 6.826226 0.000000 19 C 1.385340 2.783679 8.007080 0.000000 20 C 2.759382 1.391800 8.160946 2.425644 0.000000 21 C 3.782002 4.309072 6.827818 4.543878 4.997711 22 C 6.662686 7.301181 1.373790 8.015563 8.567313 23 C 2.368739 2.386268 8.655451 1.387124 1.386286 24 C 7.925303 7.809833 1.470284 9.276098 9.178013 25 C 4.912315 4.342181 7.250784 5.585274 5.076633 26 C 9.127102 9.158242 2.511239 10.494059 10.524929 27 C 8.141689 7.607479 2.482774 9.440402 8.975667 28 C 10.326689 10.156558 3.780616 11.685561 11.535619 29 C 9.463169 8.776852 3.762802 10.745083 10.134864 30 C 10.483400 9.991473 4.273868 11.805628 11.364490 31 C 11.830097 11.210615 5.702421 13.137798 12.573784 32 H 2.737823 3.858830 4.307628 3.969756 4.826334 33 H 4.140021 4.492551 3.632081 5.471892 5.749143 34 H 2.893271 4.122075 4.798599 4.169404 5.116593 35 H 4.550973 3.846250 4.098333 5.569146 4.994346 36 H 3.348024 3.009740 5.347768 4.130021 3.849009 37 H 4.528139 4.636829 4.296956 5.490133 5.579955 38 H 4.022975 2.899903 4.938861 5.077743 4.220619 39 H 3.352777 1.084096 6.620209 3.867717 2.148203 40 H 2.152983 3.867064 8.657368 1.083441 3.411882 41 H 3.843460 2.165800 8.929841 3.401653 1.084155 42 H 3.715210 4.803154 7.102723 4.405618 5.371465 43 H 7.581473 8.341001 2.220580 8.923398 9.593662 44 H 5.798617 4.892379 7.953329 6.368245 5.533439 45 H 9.240178 9.540800 2.745886 10.611481 10.883310 46 H 7.392190 6.661620 2.670900 8.643629 8.015205 47 H 11.250876 11.180198 4.655769 12.619475 12.558902 48 H 9.811437 8.868711 4.630109 11.037462 10.191900 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078032 8.854813 0.000000 24 C 7.823671 2.538608 9.812091 0.000000 25 C 2.091004 7.662895 5.632882 7.947074 0.000000 26 C 8.830058 3.025594 11.106143 1.403782 9.024562 27 C 8.033712 3.778127 9.784134 1.403217 7.808740 28 C 9.876282 4.409580 12.213749 2.425958 9.857677 29 C 9.168333 4.960034 11.019584 2.426842 8.752964 30 C 10.034939 5.219180 12.180261 2.803777 9.738357 31 C 11.263871 6.624104 13.452021 4.232348 10.818259 32 H 4.950258 4.211276 4.844389 5.688426 6.038169 33 H 3.198204 3.824857 6.132031 4.664053 3.871289 34 H 2.646797 4.614958 5.108078 6.065542 4.137735 35 H 6.410639 4.871336 5.727610 4.901469 6.527765 36 H 6.153616 5.781528 4.316174 6.398542 6.582320 37 H 7.009709 4.634101 5.932926 5.355580 7.593209 38 H 3.677137 5.671127 5.124485 5.635228 3.138937 39 H 4.687755 7.285958 3.372922 7.434888 4.276756 40 H 5.058217 8.515235 2.162735 9.990037 6.336398 41 H 5.779334 9.439986 2.145526 9.850674 5.539494 42 H 1.081145 6.945170 5.175788 8.213308 3.150622 43 H 7.614978 1.080595 9.826209 2.948836 8.471435 44 H 3.136752 8.480541 6.223363 8.508622 1.081491 45 H 8.948189 2.727842 11.342751 2.165836 9.368724 46 H 7.468012 4.044527 8.888588 2.147345 7.142654 47 H 10.706091 5.068218 13.198753 3.408811 10.746254 48 H 9.523351 5.902199 11.179746 3.409988 8.888262 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810527 6.141270 8.078499 7.520843 8.394518 33 H 5.708875 5.020724 6.821946 6.255371 7.063240 34 H 7.066262 6.558373 8.293728 7.864224 8.652254 35 H 6.255168 4.669578 7.192843 5.859414 7.028233 36 H 7.706688 6.350778 8.763932 7.593251 8.719427 37 H 6.541402 5.516038 7.633005 6.770913 7.737905 38 H 6.935000 5.329393 7.797741 6.404708 7.571120 39 H 8.812781 7.054116 9.703360 8.131159 9.404831 40 H 11.149470 10.262032 12.389705 11.594158 12.599208 41 H 11.223860 9.516814 12.161581 10.598448 11.881929 42 H 9.152427 8.581002 10.278438 9.771331 10.565945 43 H 2.917165 4.325207 4.254201 5.325420 5.300665 44 H 9.583529 8.222534 10.304527 9.046293 10.061766 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873727 1.084728 3.410528 2.159901 48 H 3.875061 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383050 3.251861 0.000000 34 H 10.015454 2.606346 1.778876 0.000000 35 H 8.269170 3.059450 4.266366 4.749419 0.000000 36 H 9.998132 2.496822 4.716718 4.527008 1.776029 37 H 9.045525 2.473856 4.854835 4.877625 1.774130 38 H 8.741023 4.034334 2.601021 3.460932 3.492719 39 H 10.555330 4.319352 4.530197 4.581149 3.546229 40 H 13.958059 4.494159 6.149629 4.650796 6.438161 41 H 13.028376 5.806314 6.602087 6.116051 5.556421 42 H 11.840695 4.914928 3.580310 2.546704 6.846366 43 H 6.634977 5.143113 4.667202 5.397805 5.926904 44 H 11.045126 6.969109 4.766342 5.189957 7.122301 45 H 4.580832 6.844882 5.867750 7.051955 6.736363 46 H 4.596553 5.573826 4.583633 6.086349 3.783173 47 H 2.676188 8.956410 7.685606 9.113489 8.221678 48 H 2.676179 8.048930 6.776445 8.410700 6.060000 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990228 4.822133 0.000000 39 H 3.171474 4.712199 2.412099 0.000000 40 H 4.931198 6.132742 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420161 7.187029 4.508442 5.357762 4.701703 43 H 6.815419 5.592405 6.667583 8.347263 9.354883 44 H 7.266361 8.338943 3.662968 4.661072 7.154621 45 H 8.031826 6.782254 7.433253 9.307360 11.178170 46 H 5.500952 4.869424 4.466397 6.053001 9.517002 47 H 9.758084 8.562511 8.810605 10.753734 13.285682 48 H 7.826403 7.161844 6.521196 8.117861 11.943974 41 42 43 44 45 41 H 0.000000 42 H 6.242845 0.000000 43 H 10.485513 7.610394 0.000000 44 H 5.807097 4.167826 9.291348 0.000000 45 H 11.654782 9.148406 2.249656 10.009420 0.000000 46 H 8.508417 8.075796 4.798843 7.533246 4.298456 47 H 13.207252 11.061191 4.700571 11.198641 2.451502 48 H 10.550687 10.212969 6.348174 9.066832 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741284 0.0622979 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3000235069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.chk" B after Tr= 0.000000 -0.000003 -0.000002 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2616 2190. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 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 0.000000483 -0.000003026 -0.000002358 2 9 0.000000294 -0.000002284 -0.000000817 3 9 -0.000000317 0.000001394 -0.000000248 4 8 -0.000000249 0.000001585 0.000000595 5 7 -0.000000101 -0.000000656 0.000002882 6 7 0.000000039 -0.000000296 -0.000001463 7 7 -0.000000206 -0.000000031 0.000003955 8 7 -0.000000198 -0.000000981 0.000005412 9 7 -0.000000448 0.000002399 0.000000055 10 6 -0.000000118 -0.000000034 0.000000260 11 6 0.000000021 -0.000000290 -0.000001750 12 6 0.000000032 -0.000001122 0.000001269 13 6 -0.000000289 0.000000381 -0.000000226 14 6 -0.000000068 0.000001012 -0.000002892 15 6 0.000000040 -0.000001155 -0.000001428 16 6 0.000000311 -0.000000749 -0.000000504 17 6 -0.000000016 0.000001969 0.000000662 18 6 0.000000127 -0.000001141 -0.000001163 19 6 0.000000123 -0.000000469 -0.000000436 20 6 -0.000000320 0.000002342 0.000000214 21 6 0.000000406 -0.000002301 0.000003768 22 6 0.000000503 -0.000002932 -0.000001750 23 6 -0.000000051 0.000001126 -0.000000128 24 6 0.000000221 -0.000000459 -0.000001074 25 6 -0.000000085 0.000000160 0.000005045 26 6 0.000000446 -0.000001321 -0.000001303 27 6 -0.000000142 0.000001281 -0.000000970 28 6 -0.000000045 -0.000000649 -0.000001078 29 6 -0.000000090 0.000001986 -0.000000331 30 6 -0.000000083 0.000001056 -0.000000530 31 6 -0.000000111 0.000001835 -0.000000328 32 1 0.000000322 -0.000001387 -0.000002130 33 1 0.000000057 -0.000001486 0.000001432 34 1 0.000000284 -0.000002480 0.000000836 35 1 -0.000000154 0.000002085 -0.000002432 36 1 -0.000000048 0.000001576 -0.000002905 37 1 0.000000074 0.000000714 -0.000004124 38 1 -0.000000168 0.000001580 0.000001704 39 1 -0.000000401 0.000002913 0.000000667 40 1 0.000000194 -0.000001458 -0.000000804 41 1 -0.000000479 0.000003574 0.000000489 42 1 0.000000183 -0.000002949 0.000003460 43 1 0.000000601 -0.000003782 -0.000002068 44 1 -0.000000407 0.000001276 0.000006013 45 1 0.000000292 -0.000002714 -0.000001569 46 1 -0.000000227 0.000001958 -0.000000663 47 1 0.000000182 -0.000001343 -0.000001085 48 1 -0.000000413 0.000003292 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006013 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 0.000000338 RMS 0.000000081 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= 3.23D-11 DEPred=-1.65D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-7.92471346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17505 0.82495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 0.00000 2.63801 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 0.00000 2.69961 A1 1.56319 0.00000 0.00000 -0.00000 0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 -0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 -0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 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1.92709 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21202 -0.00000 -0.00000 0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10531 0.00000 0.00000 -0.00000 0.00000 2.10532 A59 2.25474 -0.00000 -0.00000 0.00000 -0.00000 2.25474 A60 2.06901 0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 -0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 0.00000 2.12546 A64 2.08610 0.00000 -0.00000 0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 -0.00000 0.00000 2.07163 A66 2.00195 -0.00000 -0.00000 0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11088 A73 2.07394 0.00000 -0.00000 0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 -0.00000 0.00000 -0.00000 2.09333 A78 2.09053 0.00000 0.00000 -0.00000 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 0.00000 -0.00000 0.00000 -0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09627 -0.00000 -0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D1 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D2 3.12092 -0.00000 -0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14026 0.00000 -0.00001 0.00000 -0.00001 3.14025 D5 -2.80458 -0.00000 -0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 0.00000 -0.00000 0.00000 0.00000 -0.72532 D7 1.39714 0.00000 -0.00000 0.00000 0.00000 1.39714 D8 3.11390 0.00000 0.00000 -0.00000 0.00000 3.11390 D9 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D10 -0.98135 0.00000 0.00001 -0.00000 0.00000 -0.98135 D11 1.10578 0.00000 0.00001 -0.00000 0.00000 1.10578 D12 -3.11958 0.00000 0.00001 -0.00000 0.00000 -3.11958 D13 2.12753 0.00000 0.00001 -0.00001 0.00000 2.12753 D14 -2.06852 0.00000 0.00001 -0.00001 0.00000 -2.06852 D15 -0.01070 0.00000 0.00001 -0.00001 0.00000 -0.01069 D16 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 -0.00000 0.00000 -0.00000 -0.00000 -3.13850 D18 -3.11536 -0.00000 -0.00000 0.00000 -0.00000 -3.11536 D19 0.03307 0.00000 -0.00000 0.00000 -0.00000 0.03307 D20 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D21 -3.12054 0.00000 0.00000 0.00000 0.00000 -3.12054 D22 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13699 0.00000 0.00001 -0.00000 0.00000 -3.13698 D24 0.00593 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14030 -0.00000 0.00000 -0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D30 -0.92420 0.00000 0.00001 -0.00001 0.00000 -0.92420 D31 1.24685 0.00000 0.00001 -0.00001 0.00000 1.24685 D32 -2.98857 0.00000 0.00001 -0.00001 0.00000 -2.98857 D33 -2.99431 0.00000 0.00001 -0.00001 0.00000 -2.99431 D34 -0.82326 0.00000 0.00001 -0.00001 0.00000 -0.82326 D35 1.22450 0.00000 0.00001 -0.00001 0.00000 1.22450 D36 1.17200 0.00000 0.00001 -0.00001 0.00000 1.17200 D37 -2.94013 0.00000 0.00001 -0.00001 0.00000 -2.94013 D38 -0.89237 0.00000 0.00001 -0.00001 0.00000 -0.89237 D39 1.15754 -0.00000 -0.00000 0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 -0.00000 0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 -0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 -0.00000 -0.00000 -0.00000 -3.07496 D43 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0.00000 0.00000 -0.00000 0.00000 1.06213 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92767 0.00000 0.00003 -0.00001 0.00001 1.92768 D64 -1.24525 0.00000 0.00002 -0.00001 0.00001 -1.24524 D65 -2.17227 0.00000 0.00003 -0.00001 0.00001 -2.17225 D66 0.93800 0.00000 0.00002 -0.00001 0.00001 0.93801 D67 -0.11005 0.00000 0.00003 -0.00001 0.00001 -0.11004 D68 3.00022 0.00000 0.00002 -0.00001 0.00001 3.00023 D69 -0.00119 0.00000 -0.00000 0.00000 0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 0.00000 0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D74 0.00789 0.00000 0.00000 -0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 0.00000 0.00000 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3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14087 0.00000 0.00001 -0.00000 0.00001 -3.14086 D102 0.00231 0.00000 0.00001 -0.00000 0.00001 0.00232 D103 0.00038 0.00000 0.00000 -0.00000 0.00000 0.00038 D104 -3.13963 0.00000 0.00001 0.00000 0.00001 -3.13962 D105 3.14113 -0.00000 -0.00001 0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 -0.00000 0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13966 0.00000 -0.00001 -0.00000 -0.00001 3.13965 D112 -0.00115 -0.00000 -0.00001 -0.00000 -0.00001 -0.00115 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-5.026574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714483 2.562702 2 9 0 -3.569193 -1.142782 1.731898 3 9 0 -7.010334 -1.112189 -1.438228 4 8 0 -0.873557 0.290292 -1.258467 5 7 0 -2.130732 2.040709 0.730769 6 7 0 1.550280 -1.017717 0.229857 7 7 0 -1.823390 2.743152 -0.382115 8 7 0 -3.484815 3.761545 0.751177 9 7 0 8.660977 0.929618 -1.670697 10 6 0 -1.561304 -0.209806 -0.138794 11 6 0 -0.886710 -1.562255 0.256174 12 6 0 -1.438158 0.801592 1.025645 13 6 0 -3.038209 -0.457599 -0.476238 14 6 0 -0.805303 -2.513682 -0.940741 15 6 0 0.478427 -1.383323 0.866206 16 6 0 -3.968981 -0.907500 0.461846 17 6 0 -3.519357 -0.242468 -1.770092 18 6 0 2.652172 -0.968546 1.055224 19 6 0 -5.304168 -1.134897 0.170757 20 6 0 -4.850994 -0.456596 -2.113602 21 6 0 -3.122175 2.659630 1.390320 22 6 0 2.404220 -1.316014 2.361013 23 6 0 -5.722411 -0.899787 -1.130746 24 6 0 3.948882 -0.565541 0.491430 25 6 0 -2.665721 3.762729 -0.326398 26 6 0 5.113808 -0.522442 1.273539 27 6 0 4.033879 -0.212352 -0.863948 28 6 0 6.325765 -0.139189 0.723646 29 6 0 5.240889 0.172529 -1.425737 30 6 0 6.396829 0.211550 -0.633224 31 6 0 7.644705 0.607302 -1.205067 32 1 0 -1.527024 -2.012002 1.020951 33 1 0 -0.380169 1.026621 1.182522 34 1 0 -1.859340 0.401271 1.947629 35 1 0 -0.152182 -2.100492 -1.710754 36 1 0 -1.796834 -2.677949 -1.370250 37 1 0 -0.403908 -3.479695 -0.623570 38 1 0 -1.072264 1.245553 -1.315153 39 1 0 -2.815616 0.095746 -2.522172 40 1 0 -5.989074 -1.482712 0.934808 41 1 0 -5.210865 -0.286099 -3.121975 42 1 0 -3.535572 2.282913 2.315557 43 1 0 3.087330 -1.361020 3.197087 44 1 0 -2.680025 4.529065 -1.089384 45 1 0 5.080889 -0.791418 2.324020 46 1 0 3.135445 -0.244074 -1.469710 47 1 0 7.219373 -0.110072 1.337855 48 1 0 5.294606 0.443699 -2.474792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753077 4.678898 0.000000 4 O 4.610997 4.273457 6.297563 0.000000 5 N 5.075898 3.634012 6.201276 2.932833 0.000000 6 N 2.562361 5.336738 8.722130 3.130653 4.811937 7 N 5.930644 4.755771 6.548543 2.772489 1.351442 8 N 7.156460 5.002135 6.401255 4.786119 2.189802 9 N 9.352683 12.862719 15.805474 9.564832 11.111370 10 C 3.861505 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672575 2.969966 6.386108 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919234 14 C 3.916183 4.081843 6.380759 2.822743 5.029233 15 C 1.749954 4.146143 7.839992 3.023754 4.306977 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616211 3.612958 2.746971 3.659984 18 C 2.538000 6.260481 9.980078 4.400978 5.660129 19 C 6.536705 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661202 21 C 5.959258 3.843806 6.111062 4.205487 1.342025 22 C 1.711993 6.008947 10.154290 5.140494 5.872910 23 C 7.497792 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641558 11.141222 5.201011 6.619028 25 C 7.072778 5.396006 6.623945 4.017265 2.090255 26 C 4.702402 8.717191 12.437697 6.551346 7.703746 27 C 4.977179 8.087695 11.095682 4.948861 6.754394 28 C 6.077503 9.996697 13.545182 7.479536 8.732946 29 C 6.294682 9.450832 12.318406 6.117867 7.904518 30 C 6.767070 10.331970 13.496383 7.297647 8.827548 31 C 8.191640 11.723483 14.757411 8.524326 10.067835 32 H 2.767167 2.330545 6.076505 3.305045 4.107692 33 H 3.270968 3.895895 7.443248 2.596929 2.072904 34 H 3.416320 2.313922 6.347230 3.356059 2.059650 35 H 4.384984 4.944191 6.934354 2.537872 5.198581 36 H 4.784392 3.888613 5.443971 3.110529 5.176051 37 H 3.821425 4.585675 7.064957 3.851813 5.940624 38 H 5.208235 4.606877 6.390209 0.977354 2.436889 39 H 6.469716 4.494323 4.497744 2.325164 3.851437 40 H 6.938240 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453887 42 H 5.866796 3.475224 6.139348 4.881650 2.131617 43 H 2.446111 6.819362 11.113546 6.186067 6.699452 44 H 8.005937 6.396882 7.120184 4.610761 3.131548 45 H 4.433123 8.677441 12.667087 7.032762 7.909923 46 H 4.909747 7.483992 10.182900 4.049971 6.147761 47 H 6.775521 10.845040 14.532564 8.508625 9.613474 48 H 7.118558 9.938817 12.446156 6.288817 8.243889 6 7 8 9 10 6 N 0.000000 7 N 5.089234 0.000000 8 N 6.961703 2.254286 0.000000 9 N 7.613555 10.717803 12.704548 0.000000 10 C 3.235828 2.974534 4.501507 10.399041 0.000000 11 C 2.497226 4.452113 5.944579 10.053885 1.562112 12 C 3.588026 2.428960 3.609080 10.453668 1.547259 13 C 4.676167 3.424829 4.416693 11.841539 1.535095 14 C 3.026051 5.383573 7.029995 10.099486 2.553918 15 C 1.299030 4.887173 6.495397 8.873539 2.558842 16 C 5.525234 4.317764 4.702989 12.939806 2.577683 17 C 5.504728 3.703608 4.731818 12.237002 2.548759 18 C 1.377612 5.989432 7.754277 6.865815 4.444631 19 C 6.855705 5.240300 5.255671 14.236518 3.867899 20 C 6.839808 4.733162 5.278837 13.590111 3.844845 21 C 6.058168 2.198942 1.324472 12.296563 3.606684 22 C 2.315172 6.471032 7.940648 7.774610 4.816442 23 C 7.399810 5.388303 5.502407 14.509311 4.332995 24 C 2.454827 6.710414 8.605289 5.395751 5.557507 25 C 6.398184 1.323693 1.353545 11.752777 4.127465 26 C 3.746104 7.844106 9.620900 4.833157 6.830047 27 C 2.830775 6.578356 8.656283 4.833733 5.641979 28 C 4.880665 8.714317 10.557649 3.511189 7.934396 29 C 4.216428 7.589551 9.682866 3.511437 6.933414 30 C 5.073957 8.604886 10.590841 2.591975 7.984603 31 C 6.468516 9.740838 11.732108 1.163404 9.303505 32 H 3.329300 4.966680 6.102423 10.940451 2.143384 33 H 2.968758 2.734494 4.159891 9.481170 2.160951 34 H 4.073055 3.303544 3.919835 11.137706 2.194402 35 H 2.799419 5.293308 7.178511 9.319600 2.833969 36 H 4.064466 5.510485 6.986903 11.066644 2.768336 37 H 3.257073 6.387257 7.988584 10.134627 3.502392 38 H 3.793045 1.917695 4.052201 9.744856 1.934180 39 H 5.279632 3.545859 4.959911 11.538308 2.710563 40 H 7.586504 6.078250 5.814401 15.074216 4.730545 41 H 7.581763 5.306428 5.862079 14.000435 4.714285 42 H 6.411724 3.228129 2.153186 12.902614 4.016867 43 H 3.359291 7.332809 8.684252 7.746475 5.836368 44 H 7.099485 2.103221 2.150450 11.912694 4.961054 45 H 4.111196 8.214951 9.827237 5.633538 7.107915 46 H 2.449448 5.890367 8.050165 5.652385 4.881799 47 H 5.847229 9.636946 11.397949 3.494361 8.904534 48 H 4.844671 7.767409 9.924375 3.495017 7.272377 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815222 4.491030 17 C 3.574691 3.638351 1.397083 3.634876 4.922793 18 C 3.676229 4.457023 5.914970 4.280824 2.221021 19 C 4.438903 4.407591 2.451919 4.834900 5.829560 20 C 4.749090 4.804723 2.442775 4.687730 6.175824 21 C 4.909981 2.534010 3.634310 6.129021 5.439164 22 C 3.914231 4.585992 6.197330 4.757838 2.438782 23 C 5.074092 5.089159 2.798008 5.178677 6.532382 24 C 4.942847 5.583425 7.054607 5.333727 3.585148 25 C 5.644442 3.478974 4.239383 6.575097 6.147343 26 C 6.174339 6.689004 8.337944 6.626006 4.732208 27 C 5.223898 5.877230 7.086952 5.359077 4.123815 28 C 7.366372 7.826542 9.445904 7.698086 5.979929 29 C 6.586788 7.142454 8.357157 6.633807 5.509512 30 C 7.548998 8.030381 9.460040 7.706632 6.310262 31 C 8.923410 9.354797 10.760570 9.011828 7.720641 32 H 1.094147 2.815001 2.634658 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150027 2.577804 34 H 2.768115 1.089819 2.828873 4.236817 3.133593 35 H 2.167495 4.190908 3.542920 1.090969 2.748222 36 H 2.172176 4.239831 2.696335 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733029 3.787255 3.751528 39 H 3.766808 3.870738 2.131099 3.653956 4.951714 40 H 5.147911 5.092851 3.427756 5.608213 6.468628 41 H 5.633717 5.711317 3.427793 5.397117 7.034026 42 H 5.103220 2.873557 3.943590 6.408211 5.626197 43 H 4.947976 5.465537 7.199425 5.796796 3.498554 44 H 6.490816 4.462022 5.036970 7.289510 6.982585 45 H 6.362580 6.835308 8.594919 6.947814 4.863973 46 H 4.570996 5.313949 6.256723 4.578256 3.716737 47 H 8.305868 8.710995 10.422557 8.681288 6.876334 48 H 7.049163 7.596793 8.616401 6.950418 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647968 6.826227 0.000000 19 C 1.385340 2.783679 8.007078 0.000000 20 C 2.759382 1.391800 8.160946 2.425644 0.000000 21 C 3.782005 4.309075 6.827813 4.543882 4.997715 22 C 6.662687 7.301184 1.373790 8.015564 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925299 7.809831 1.470284 9.276095 9.178011 25 C 4.912316 4.342182 7.250781 5.585275 5.076634 26 C 9.127112 9.158254 2.511239 10.494068 10.524939 27 C 8.141666 7.607456 2.482774 9.440383 8.975648 28 C 10.326694 10.156565 3.780616 11.685566 11.535625 29 C 9.463146 8.776828 3.762801 10.745063 10.134844 30 C 10.483390 9.991464 4.273868 11.805619 11.364483 31 C 11.830085 11.210605 5.702420 13.137788 12.573775 32 H 2.737823 3.858829 4.307628 3.969755 4.826332 33 H 4.140020 4.492552 3.632077 5.471892 5.749143 34 H 2.893271 4.122075 4.798596 4.169404 5.116593 35 H 4.550975 3.846251 4.098333 5.569149 4.994348 36 H 3.348027 3.009739 5.347769 4.130025 3.849010 37 H 4.528141 4.636828 4.296958 5.490135 5.579954 38 H 4.022975 2.899904 4.938861 5.077744 4.220620 39 H 3.352777 1.084096 6.620210 3.867717 2.148203 40 H 2.152983 3.867064 8.657366 1.083441 3.411882 41 H 3.843460 2.165800 8.929841 3.401653 1.084155 42 H 3.715215 4.803159 7.102718 4.405625 5.371470 43 H 7.581474 8.341004 2.220580 8.923399 9.593664 44 H 5.798617 4.892379 7.953326 6.368245 5.533439 45 H 9.240201 9.540825 2.745885 10.611500 10.883331 46 H 7.392151 6.661578 2.670899 8.643597 8.015171 47 H 11.250890 11.180214 4.655768 12.619487 12.558916 48 H 9.811403 8.868674 4.630109 11.037432 10.191869 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078036 8.854815 0.000000 24 C 7.823656 2.538608 9.812088 0.000000 25 C 2.091004 7.662904 5.632883 7.947059 0.000000 26 C 8.830099 3.025595 11.106152 1.403782 9.024609 27 C 8.033625 3.778126 9.784116 1.403217 7.808641 28 C 9.876306 4.409581 12.213755 2.425958 9.857706 29 C 9.168244 4.960033 11.019565 2.426841 8.752860 30 C 10.034903 5.219180 12.180253 2.803777 9.738318 31 C 11.263827 6.624104 13.452012 4.232348 10.818210 32 H 4.950261 4.211276 4.844387 5.688426 6.038170 33 H 3.198203 3.824865 6.132031 4.664040 3.871289 34 H 2.646797 4.614964 5.108078 6.065532 4.137735 35 H 6.410639 4.871333 5.727613 4.901471 6.527762 36 H 6.153619 5.781525 4.316176 6.398544 6.582319 37 H 7.009711 4.634095 5.932927 5.355586 7.593208 38 H 3.677137 5.671134 5.124485 5.635221 3.138935 39 H 4.687758 7.285962 3.372922 7.434886 4.276757 40 H 5.058220 8.515235 2.162735 9.990033 6.336399 41 H 5.779338 9.439989 2.145526 9.850673 5.539495 42 H 1.081145 6.945176 5.175794 8.213293 3.150622 43 H 7.614985 1.080595 9.826210 2.948836 8.471443 44 H 3.136752 8.480550 6.223363 8.508608 1.081491 45 H 8.948284 2.727843 11.342770 2.165836 9.368828 46 H 7.467870 4.044525 8.888558 2.147345 7.142490 47 H 10.706149 5.068219 13.198765 3.408811 10.746321 48 H 9.523217 5.902198 11.179717 3.409988 8.888103 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394518 33 H 5.708910 5.020648 6.821966 6.255300 7.063213 34 H 7.066289 6.558317 8.293742 7.864170 8.652232 35 H 6.255149 4.669610 7.192830 5.859443 7.028240 36 H 7.706672 6.350805 8.763920 7.593276 8.719434 37 H 6.541373 5.516092 7.632985 6.770963 7.737921 38 H 6.935029 5.329331 7.797759 6.404647 7.571099 39 H 8.812794 7.054092 9.703369 8.131134 9.404822 40 H 11.149477 10.262013 12.389709 11.594139 12.599200 41 H 11.223870 9.516796 12.161587 10.598430 11.881923 42 H 9.152464 8.580920 10.278459 9.771247 10.565910 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583578 8.222431 10.304559 9.046183 10.061725 45 H 1.084870 3.405097 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.383019 3.251863 0.000000 34 H 10.015428 2.606348 1.778876 0.000000 35 H 8.269178 3.059450 4.266364 4.749418 0.000000 36 H 9.998140 2.496822 4.716717 4.527009 1.776029 37 H 9.045543 2.473856 4.854834 4.877627 1.774130 38 H 8.740998 4.034335 2.601021 3.460932 3.492717 39 H 10.555320 4.319350 4.530197 4.581149 3.546229 40 H 13.958049 4.494158 6.149628 4.650795 6.438164 41 H 13.028368 5.806312 6.602087 6.116051 5.556423 42 H 11.840653 4.914933 3.580309 2.546705 6.846368 43 H 6.634976 5.143113 4.667210 5.397811 5.926902 44 H 11.045075 6.969109 4.766342 5.189957 7.122298 45 H 4.580832 6.844876 5.867830 7.052018 6.736327 46 H 4.596553 5.573830 4.583507 6.086259 3.783237 47 H 2.676188 8.956407 7.685651 9.113524 8.221654 48 H 2.676179 8.048934 6.776342 8.410621 6.060046 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990226 4.822132 0.000000 39 H 3.171471 4.712197 2.412100 0.000000 40 H 4.931202 6.132745 6.056465 4.951067 0.000000 41 H 4.521625 6.288713 4.768499 2.498557 4.300578 42 H 6.420166 7.187033 4.508443 5.357766 4.701709 43 H 6.815418 5.592401 6.667590 8.347267 9.354883 44 H 7.266358 8.338941 3.662966 4.661071 7.154622 45 H 8.031793 6.782192 7.433312 9.307385 11.178187 46 H 5.501001 4.869519 4.466284 6.052956 9.516973 47 H 9.758063 8.562474 8.810642 10.753751 13.285693 48 H 7.826444 7.161921 6.521102 8.117821 11.943947 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.485516 7.610400 0.000000 44 H 5.807098 4.167826 9.291358 0.000000 45 H 11.654802 9.148497 2.249660 10.009528 0.000000 46 H 8.508386 8.075665 4.798841 7.533074 4.298456 47 H 13.207266 11.061244 4.700573 11.198713 2.451503 48 H 10.550657 10.212845 6.348172 9.066660 4.959817 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005922934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3529 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 814 238. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000479 -0.000003190 -0.000002244 2 9 0.000000318 -0.000002302 -0.000000757 3 9 -0.000000225 0.000001406 -0.000000225 4 8 -0.000000239 0.000001503 0.000000600 5 7 -0.000000144 -0.000000771 0.000002920 6 7 0.000000025 -0.000000330 -0.000001389 7 7 -0.000000137 0.000000244 0.000003895 8 7 -0.000000226 -0.000001036 0.000005508 9 7 -0.000000355 0.000002402 0.000000009 10 6 -0.000000056 0.000000014 0.000000174 11 6 0.000000046 -0.000000302 -0.000001708 12 6 0.000000082 -0.000001301 0.000001330 13 6 -0.000000148 0.000000404 -0.000000110 14 6 -0.000000023 0.000001061 -0.000002871 15 6 0.000000125 -0.000001015 -0.000001569 16 6 0.000000202 -0.000000748 -0.000000534 17 6 -0.000000123 0.000001972 0.000000527 18 6 0.000000192 -0.000001186 -0.000001397 19 6 0.000000106 -0.000000485 -0.000000448 20 6 -0.000000291 0.000002352 0.000000239 21 6 0.000000267 -0.000002130 0.000003827 22 6 0.000000425 -0.000002814 -0.000001757 23 6 -0.000000126 0.000001107 -0.000000137 24 6 0.000000155 -0.000000441 -0.000001159 25 6 -0.000000065 0.000000084 0.000004935 26 6 0.000000262 -0.000001334 -0.000001267 27 6 -0.000000115 0.000001235 -0.000000853 28 6 0.000000058 -0.000000625 -0.000000946 29 6 -0.000000231 0.000001938 -0.000000421 30 6 -0.000000127 0.000001061 -0.000000593 31 6 -0.000000095 0.000001858 -0.000000318 32 1 0.000000279 -0.000001359 -0.000002138 33 1 0.000000073 -0.000001494 0.000001432 34 1 0.000000290 -0.000002470 0.000000837 35 1 -0.000000165 0.000002067 -0.000002431 36 1 -0.000000050 0.000001575 -0.000002901 37 1 0.000000069 0.000000720 -0.000004117 38 1 -0.000000216 0.000001561 0.000001740 39 1 -0.000000398 0.000002929 0.000000658 40 1 0.000000196 -0.000001457 -0.000000819 41 1 -0.000000468 0.000003576 0.000000504 42 1 0.000000231 -0.000002970 0.000003404 43 1 0.000000551 -0.000003801 -0.000002019 44 1 -0.000000399 0.000001265 0.000006031 45 1 0.000000375 -0.000002637 -0.000001584 46 1 -0.000000203 0.000001918 -0.000000643 47 1 0.000000205 -0.000001319 -0.000001071 48 1 -0.000000386 0.000003262 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006031 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000044 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= -3.41D-11 DEPred=-5.03D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.20308750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64163 0.35837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 -0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 -0.00000 0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 0.00000 -0.00000 0.00000 0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 -0.00000 0.00000 0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 0.00000 1.89054 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.029407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714502 2.562691 2 9 0 -3.569187 -1.142780 1.731899 3 9 0 -7.010342 -1.112179 -1.438212 4 8 0 -0.873561 0.290290 -1.258476 5 7 0 -2.130725 2.040707 0.730769 6 7 0 1.550279 -1.017720 0.229851 7 7 0 -1.823390 2.743148 -0.382117 8 7 0 -3.484803 3.761546 0.751188 9 7 0 8.660979 0.929629 -1.670682 10 6 0 -1.561304 -0.209808 -0.138800 11 6 0 -0.886712 -1.562259 0.256163 12 6 0 -1.438151 0.801589 1.025640 13 6 0 -3.038211 -0.457598 -0.476239 14 6 0 -0.805305 -2.513681 -0.940755 15 6 0 0.478425 -1.383330 0.866197 16 6 0 -3.968980 -0.907497 0.461849 17 6 0 -3.519364 -0.242467 -1.770090 18 6 0 2.652170 -0.968551 1.055220 19 6 0 -5.304169 -1.134891 0.170766 20 6 0 -4.851002 -0.456592 -2.113595 21 6 0 -3.122161 2.659631 1.390329 22 6 0 2.404217 -1.316029 2.361006 23 6 0 -5.722416 -0.899780 -1.130736 24 6 0 3.948881 -0.565542 0.491430 25 6 0 -2.665719 3.762727 -0.326394 26 6 0 5.113798 -0.522410 1.273549 27 6 0 4.033887 -0.212381 -0.863955 28 6 0 6.325755 -0.139155 0.723661 29 6 0 5.240897 0.172503 -1.425740 30 6 0 6.396829 0.211556 -0.633217 31 6 0 7.644706 0.607310 -1.205055 32 1 0 -1.527026 -2.012008 1.020939 33 1 0 -0.380161 1.026615 1.182512 34 1 0 -1.859330 0.401267 1.947625 35 1 0 -0.152182 -2.100490 -1.710766 36 1 0 -1.796835 -2.677945 -1.370265 37 1 0 -0.403912 -3.479697 -0.623587 38 1 0 -1.072268 1.245551 -1.315162 39 1 0 -2.815625 0.095746 -2.522173 40 1 0 -5.989072 -1.482704 0.934819 41 1 0 -5.210877 -0.286094 -3.121966 42 1 0 -3.535551 2.282916 2.315569 43 1 0 3.087328 -1.361042 3.197080 44 1 0 -2.680027 4.529064 -1.089380 45 1 0 5.080872 -0.791361 2.324037 46 1 0 3.135459 -0.244127 -1.469725 47 1 0 7.219357 -0.110012 1.337878 48 1 0 5.294622 0.443651 -2.474801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753071 4.678898 0.000000 4 O 4.611002 4.273456 6.297563 0.000000 5 N 5.075902 3.634009 6.201276 2.932834 0.000000 6 N 2.562360 5.336733 8.722132 3.130657 4.811932 7 N 5.930651 4.755766 6.548538 2.772489 1.351442 8 N 7.156462 5.002132 6.401257 4.786121 2.189802 9 N 9.352683 12.862713 15.805483 9.564838 11.111361 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672578 2.969964 6.386108 2.407773 1.449835 13 C 5.017653 2.372190 4.139045 2.420112 2.919234 14 C 3.916181 4.081849 6.380764 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023757 4.306976 16 C 5.229508 1.352117 3.591937 3.738426 3.484739 17 C 6.259408 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400983 5.660123 19 C 6.536698 2.333959 2.345283 4.868691 4.524242 20 C 7.405272 4.111171 2.355564 4.136315 4.661203 21 C 5.959258 3.843804 6.111067 4.205489 1.342025 22 C 1.711993 6.008939 10.154286 5.140500 5.872908 23 C 7.497787 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641551 11.141225 5.201016 6.619020 25 C 7.072783 5.396001 6.623941 4.017266 2.090255 26 C 4.702402 8.717177 12.437695 6.551344 7.703720 27 C 4.977179 8.087696 11.095692 4.948876 6.754405 28 C 6.077502 9.996684 13.545182 7.479535 8.732921 29 C 6.294683 9.450833 12.318418 6.117880 7.904526 30 C 6.767070 10.331964 13.496389 7.297652 8.827539 31 C 8.191640 11.723477 14.757419 8.524332 10.067825 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270976 3.895893 7.443247 2.596929 2.072903 34 H 3.416319 2.313921 6.347231 3.356060 2.059650 35 H 4.384982 4.944196 6.934364 2.537870 5.198580 36 H 4.784391 3.888623 5.443978 3.110523 5.176051 37 H 3.821422 4.585680 7.064961 3.851812 5.940625 38 H 5.208244 4.606876 6.390208 0.977354 2.436891 39 H 6.469717 4.494322 4.497744 2.325164 3.851440 40 H 6.938231 2.570356 2.609896 5.841447 5.229044 41 H 8.360961 5.195101 2.599138 4.755747 5.453889 42 H 5.866793 3.475225 6.139357 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186074 6.699453 44 H 8.005944 6.396877 7.120177 4.610761 3.131548 45 H 4.433122 8.677421 12.667079 7.032754 7.909882 46 H 4.909748 7.484000 10.182916 4.049996 6.147791 47 H 6.775521 10.845023 14.532561 8.508620 9.613439 48 H 7.118558 9.938822 12.446174 6.288835 8.243910 6 7 8 9 10 6 N 0.000000 7 N 5.089232 0.000000 8 N 6.961698 2.254287 0.000000 9 N 7.613556 10.717800 12.704535 0.000000 10 C 3.235828 2.974532 4.501509 10.399041 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588019 2.428959 3.609079 10.453658 1.547259 13 C 4.676168 3.424825 4.416696 11.841543 1.535095 14 C 3.026053 5.383571 7.029997 10.099491 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525232 4.317759 4.702989 12.939806 2.577683 17 C 5.504731 3.703605 4.731824 12.237011 2.548759 18 C 1.377612 5.989432 7.754270 6.865815 4.444631 19 C 6.855704 5.240295 5.255671 14.236520 3.867899 20 C 6.839811 4.733159 5.278842 13.590122 3.844845 21 C 6.058161 2.198942 1.324472 12.296547 3.606686 22 C 2.315172 6.471036 7.940645 7.774610 4.816442 23 C 7.399811 5.388298 5.502410 14.509319 4.332995 24 C 2.454827 6.710412 8.605279 5.395751 5.557506 25 C 6.398182 1.323693 1.353545 11.752771 4.127464 26 C 3.746105 7.844086 9.620867 4.833157 6.830040 27 C 2.830775 6.578375 8.656297 4.833733 5.641987 28 C 4.880665 8.714298 10.557617 3.511189 7.934390 29 C 4.216429 7.589567 9.682876 3.511437 6.933421 30 C 5.073958 8.604884 10.590829 2.591975 7.984603 31 C 6.468517 9.740836 11.732095 1.163403 9.303505 32 H 3.329300 4.966680 6.102424 10.940452 2.143384 33 H 2.968749 2.734495 4.159890 9.481157 2.160951 34 H 4.073046 3.303543 3.919834 11.137693 2.194402 35 H 2.799421 5.293305 7.178513 9.319605 2.833969 36 H 4.064467 5.510481 6.986906 11.066649 2.768336 37 H 3.257076 6.387255 7.988586 10.134634 3.502392 38 H 3.793049 1.917695 4.052204 9.744860 1.934180 39 H 5.279636 3.545858 4.959918 11.538320 2.710563 40 H 7.586502 6.078244 5.814400 15.074216 4.730544 41 H 7.581767 5.306426 5.862086 14.000450 4.714285 42 H 6.411715 3.228129 2.153186 12.902593 4.016870 43 H 3.359291 7.332816 8.684250 7.746475 5.836370 44 H 7.099484 2.103222 2.150451 11.912693 4.961053 45 H 4.111196 8.214917 9.827186 5.633538 7.107902 46 H 2.449449 5.890407 8.050201 5.652385 4.881816 47 H 5.847229 9.636917 11.397903 3.494361 8.904524 48 H 4.844672 7.767439 9.924401 3.495017 7.272388 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457017 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585990 6.197329 4.757839 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583417 7.054607 5.333731 3.585148 25 C 5.644441 3.478974 4.239381 6.575096 6.147343 26 C 6.174340 6.688982 8.337938 6.626016 4.732209 27 C 5.223899 5.877236 7.086961 5.359073 4.123816 28 C 7.366374 7.826521 9.445900 7.698096 5.979929 29 C 6.586789 7.142458 8.357165 6.633804 5.509513 30 C 7.548999 8.030371 9.460042 7.706636 6.310262 31 C 8.923412 9.354787 10.760572 9.011833 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828874 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410462 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131098 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465536 7.199424 5.796796 3.498554 44 H 6.490815 4.462021 5.036967 7.289508 6.982586 45 H 6.362581 6.835275 8.594908 6.947829 4.863973 46 H 4.570997 5.313970 6.256739 4.578243 3.716738 47 H 8.305870 8.710967 10.422549 8.681301 6.876334 48 H 7.049164 7.596804 8.616414 6.950411 6.139697 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826229 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782007 4.309082 6.827804 4.543885 4.997721 22 C 6.662682 7.301185 1.373790 8.015558 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809835 1.470284 9.276093 9.178016 25 C 4.912312 4.342182 7.250779 5.585271 5.076633 26 C 9.127103 9.158253 2.511239 10.494060 10.524938 27 C 8.141671 7.607469 2.482774 9.440389 8.975661 28 C 10.326687 10.156566 3.780616 11.685560 11.535627 29 C 9.463151 8.776842 3.762802 10.745070 10.134858 30 C 10.483389 9.991472 4.273868 11.805620 11.364491 31 C 11.830085 11.210613 5.702421 13.137789 12.573785 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632069 5.471891 5.749143 34 H 2.893271 4.122076 4.798585 4.169404 5.116594 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009738 5.347770 4.130034 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022974 2.899903 4.938866 5.077742 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715222 4.803168 7.102704 4.405632 5.371481 43 H 7.581468 8.341005 2.220580 8.923392 9.593664 44 H 5.798612 4.892377 7.953327 6.368239 5.533436 45 H 9.240186 9.540818 2.745885 10.611487 10.883325 46 H 7.392164 6.661598 2.670900 8.643610 8.015190 47 H 11.250879 11.180211 4.655768 12.619477 12.558915 48 H 9.811413 8.868693 4.630110 11.037444 10.191889 21 22 23 24 25 21 C 0.000000 22 C 6.876695 0.000000 23 C 5.078041 8.854812 0.000000 24 C 7.823643 2.538608 9.812090 0.000000 25 C 2.091004 7.662906 5.632880 7.947055 0.000000 26 C 8.830065 3.025595 11.106148 1.403782 9.024584 27 C 8.033633 3.778127 9.784127 1.403217 7.808660 28 C 9.876273 4.409580 12.213753 2.425958 9.857682 29 C 9.168249 4.960033 11.019576 2.426841 8.752877 30 C 10.034888 5.219180 12.180259 2.803777 9.738313 31 C 11.263812 6.624104 13.452018 4.232348 10.818205 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824865 6.132031 4.664029 3.871289 34 H 2.646796 4.614956 5.108078 6.065520 4.137734 35 H 6.410641 4.871333 5.727621 4.901474 6.527762 36 H 6.153624 5.781526 4.316183 6.398547 6.582316 37 H 7.009713 4.634096 5.932930 5.355592 7.593208 38 H 3.677140 5.671142 5.124484 5.635226 3.138937 39 H 4.687765 7.285966 3.372922 7.434893 4.276759 40 H 5.058221 8.515227 2.162735 9.990029 6.336394 41 H 5.779346 9.439990 2.145526 9.850680 5.539495 42 H 1.081145 6.945164 5.175804 8.213276 3.150622 43 H 7.614979 1.080595 9.826206 2.948836 8.471448 44 H 3.136752 8.480555 6.223358 8.508607 1.081491 45 H 8.948234 2.727842 11.342761 2.165836 9.368787 46 H 7.467899 4.044526 8.888574 2.147345 7.142531 47 H 10.706104 5.068218 13.198760 3.408811 10.746284 48 H 9.523236 5.902199 11.179733 3.409988 8.888135 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078498 7.520845 8.394519 33 H 5.708884 5.020653 6.821941 6.255301 7.063200 34 H 7.066263 6.558319 8.293718 7.864168 8.652219 35 H 6.255160 4.669606 7.192840 5.859441 7.028244 36 H 7.706681 6.350801 8.763929 7.593274 8.719438 37 H 6.541391 5.516084 7.633002 6.770959 7.737927 38 H 6.935022 5.329350 7.797753 6.404664 7.571104 39 H 8.812796 7.054108 9.703373 8.131150 9.404833 40 H 11.149468 10.262018 12.389701 11.594144 12.599199 41 H 11.223873 9.516812 12.161592 10.598447 11.881935 42 H 9.152426 8.580924 10.278422 9.771247 10.565891 43 H 2.917166 4.325206 4.254201 5.325419 5.300664 44 H 9.583556 8.222454 10.304538 9.046204 10.061724 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383006 3.251867 0.000000 34 H 10.015415 2.606351 1.778875 0.000000 35 H 8.269183 3.059450 4.266359 4.749417 0.000000 36 H 9.998145 2.496823 4.716716 4.527013 1.776029 37 H 9.045550 2.473856 4.854833 4.877627 1.774130 38 H 8.741002 4.034335 2.601023 3.460933 3.492714 39 H 10.555331 4.319346 4.530198 4.581150 3.546232 40 H 13.958049 4.494156 6.149627 4.650795 6.438173 41 H 13.028382 5.806307 6.602087 6.116052 5.556430 42 H 11.840633 4.914937 3.580306 2.546704 6.846371 43 H 6.634976 5.143112 4.667213 5.397804 5.926901 44 H 11.045073 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844878 5.867793 7.051981 6.736342 46 H 4.596553 5.573829 4.583528 6.086273 3.783222 47 H 2.676188 8.956408 7.685618 9.113492 8.221667 48 H 2.676179 8.048934 6.776352 8.410628 6.060039 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822131 0.000000 39 H 3.171464 4.712194 2.412099 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768497 2.498557 4.300578 42 H 6.420175 7.187037 4.508447 5.357775 4.701715 43 H 6.815418 5.592401 6.667600 8.347271 9.354873 44 H 7.266354 8.338939 3.662966 4.661072 7.154615 45 H 8.031807 6.782218 7.433297 9.307382 11.178172 46 H 5.500990 4.869498 4.466318 6.052979 9.516983 47 H 9.758075 8.562496 8.810630 10.753752 13.285681 48 H 7.826437 7.161908 6.521127 8.117843 11.943957 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610388 0.000000 44 H 5.807095 4.167826 9.291365 0.000000 45 H 11.654799 9.148441 2.249658 10.009490 0.000000 46 H 8.508407 8.075690 4.798842 7.533120 4.298456 47 H 13.207268 11.061194 4.700572 11.198679 2.451502 48 H 10.550680 10.212859 6.348173 9.066698 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741282 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006163051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1450 725. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000506 -0.000003077 -0.000002051 2 9 0.000000293 -0.000002335 -0.000000758 3 9 -0.000000183 0.000001418 -0.000000226 4 8 -0.000000191 0.000001510 0.000000629 5 7 0.000000063 -0.000000988 0.000002814 6 7 0.000000129 -0.000000113 -0.000001462 7 7 -0.000000364 0.000000304 0.000003985 8 7 -0.000000200 -0.000000977 0.000005231 9 7 -0.000000335 0.000002419 0.000000000 10 6 -0.000000066 0.000000140 0.000000076 11 6 0.000000116 -0.000000396 -0.000001705 12 6 0.000000082 -0.000001265 0.000001306 13 6 -0.000000074 0.000000386 0.000000021 14 6 -0.000000026 0.000001106 -0.000002853 15 6 0.000000165 -0.000001175 -0.000001609 16 6 0.000000158 -0.000000733 -0.000000478 17 6 -0.000000225 0.000001987 0.000000381 18 6 0.000000265 -0.000001250 -0.000001361 19 6 0.000000069 -0.000000493 -0.000000466 20 6 -0.000000260 0.000002362 0.000000234 21 6 0.000000256 -0.000002104 0.000003842 22 6 0.000000344 -0.000002825 -0.000001917 23 6 -0.000000132 0.000001074 -0.000000120 24 6 0.000000088 -0.000000448 -0.000001160 25 6 -0.000000068 0.000000309 0.000004966 26 6 0.000000174 -0.000001361 -0.000001289 27 6 -0.000000171 0.000001203 -0.000000665 28 6 0.000000099 -0.000000659 -0.000000888 29 6 -0.000000313 0.000001994 -0.000000540 30 6 -0.000000196 0.000001006 -0.000000470 31 6 0.000000058 0.000001893 -0.000000393 32 1 0.000000243 -0.000001350 -0.000002124 33 1 0.000000139 -0.000001527 0.000001439 34 1 0.000000291 -0.000002527 0.000000869 35 1 -0.000000155 0.000002068 -0.000002443 36 1 -0.000000081 0.000001575 -0.000002911 37 1 0.000000074 0.000000716 -0.000004091 38 1 -0.000000259 0.000001474 0.000001857 39 1 -0.000000397 0.000002947 0.000000638 40 1 0.000000201 -0.000001452 -0.000000826 41 1 -0.000000453 0.000003566 0.000000536 42 1 0.000000205 -0.000003035 0.000003468 43 1 0.000000512 -0.000003805 -0.000002045 44 1 -0.000000394 0.000001212 0.000006089 45 1 0.000000371 -0.000002664 -0.000001640 46 1 -0.000000213 0.000001948 -0.000000654 47 1 0.000000225 -0.000001346 -0.000001104 48 1 -0.000000374 0.000003288 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000041 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 5.00D-12 DEPred=-1.03D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.52764500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43658 0.56342 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 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 -0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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=-7.698187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714496 2.562696 2 9 0 -3.569189 -1.142779 1.731899 3 9 0 -7.010339 -1.112183 -1.438217 4 8 0 -0.873560 0.290289 -1.258473 5 7 0 -2.130727 2.040708 0.730767 6 7 0 1.550280 -1.017719 0.229854 7 7 0 -1.823389 2.743149 -0.382119 8 7 0 -3.484806 3.761547 0.751181 9 7 0 8.660977 0.929628 -1.670687 10 6 0 -1.561304 -0.209808 -0.138798 11 6 0 -0.886711 -1.562258 0.256168 12 6 0 -1.438153 0.801591 1.025640 13 6 0 -3.038210 -0.457599 -0.476239 14 6 0 -0.805305 -2.513683 -0.940748 15 6 0 0.478426 -1.383328 0.866201 16 6 0 -3.968980 -0.907498 0.461849 17 6 0 -3.519362 -0.242469 -1.770091 18 6 0 2.652170 -0.968550 1.055222 19 6 0 -5.304168 -1.134893 0.170763 20 6 0 -4.851000 -0.456595 -2.113597 21 6 0 -3.122165 2.659632 1.390323 22 6 0 2.404218 -1.316024 2.361010 23 6 0 -5.722414 -0.899783 -1.130738 24 6 0 3.948881 -0.565542 0.491431 25 6 0 -2.665718 3.762728 -0.326399 26 6 0 5.113803 -0.522429 1.273544 27 6 0 4.033882 -0.212363 -0.863950 28 6 0 6.325760 -0.139173 0.723654 29 6 0 5.240892 0.172521 -1.425736 30 6 0 6.396828 0.211556 -0.633219 31 6 0 7.644705 0.607310 -1.205059 32 1 0 -1.527026 -2.012006 1.020944 33 1 0 -0.380163 1.026617 1.182514 34 1 0 -1.859333 0.401270 1.947625 35 1 0 -0.152182 -2.100493 -1.710760 36 1 0 -1.796835 -2.677948 -1.370258 37 1 0 -0.403911 -3.479697 -0.623579 38 1 0 -1.072266 1.245550 -1.315160 39 1 0 -2.815622 0.095744 -2.522173 40 1 0 -5.989073 -1.482706 0.934817 41 1 0 -5.210873 -0.286098 -3.121969 42 1 0 -3.535558 2.282917 2.315562 43 1 0 3.087329 -1.361035 3.197083 44 1 0 -2.680025 4.529064 -1.089385 45 1 0 5.080881 -0.791395 2.324028 46 1 0 3.135451 -0.244095 -1.469715 47 1 0 7.219365 -0.110046 1.337867 48 1 0 5.294612 0.443683 -2.474794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611001 4.273456 6.297563 0.000000 5 N 5.075902 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336734 8.722132 3.130655 4.811933 7 N 5.930650 4.755768 6.548541 2.772489 1.351442 8 N 7.156462 5.002134 6.401257 4.786120 2.189802 9 N 9.352683 12.862714 15.805480 9.564835 11.111361 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672578 2.969964 6.386108 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919234 14 C 3.916181 4.081847 6.380763 2.822741 5.029233 15 C 1.749954 4.146140 7.839991 3.023756 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259409 3.616210 3.612958 2.746971 3.659985 18 C 2.538000 6.260476 9.980078 4.400981 5.660125 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661203 21 C 5.959259 3.843805 6.111066 4.205488 1.342025 22 C 1.711993 6.008941 10.154288 5.140499 5.872910 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641553 11.141224 5.201014 6.619022 25 C 7.072783 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717182 12.437696 6.551346 7.703732 27 C 4.977179 8.087694 11.095687 4.948868 6.754395 28 C 6.077502 9.996689 13.545183 7.479537 8.732932 29 C 6.294682 9.450830 12.318413 6.117873 7.904517 30 C 6.767070 10.331965 13.496387 7.297649 8.827540 31 C 8.191640 11.723478 14.757416 8.524329 10.067826 32 H 2.767166 2.330545 6.076502 3.305045 4.107694 33 H 3.270975 3.895894 7.443247 2.596929 2.072903 34 H 3.416321 2.313921 6.347230 3.356059 2.059650 35 H 4.384982 4.944194 6.934361 2.537870 5.198581 36 H 4.784391 3.888619 5.443976 3.110525 5.176051 37 H 3.821422 4.585679 7.064960 3.851812 5.940625 38 H 5.208241 4.606877 6.390208 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325164 3.851439 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866795 3.475225 6.139354 4.881652 2.131617 43 H 2.446111 6.819356 11.113543 6.186072 6.699453 44 H 8.005943 6.396879 7.120181 4.610761 3.131548 45 H 4.433123 8.677429 12.667083 7.032760 7.909903 46 H 4.909747 7.483993 10.182908 4.049982 6.147770 47 H 6.775521 10.845030 14.532563 8.508623 9.613455 48 H 7.118558 9.938818 12.446166 6.288824 8.243893 6 7 8 9 10 6 N 0.000000 7 N 5.089232 0.000000 8 N 6.961699 2.254287 0.000000 9 N 7.613556 10.717798 12.704536 0.000000 10 C 3.235827 2.974533 4.501508 10.399040 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588021 2.428959 3.609080 10.453660 1.547259 13 C 4.676167 3.424827 4.416695 11.841541 1.535095 14 C 3.026052 5.383572 7.029997 10.099490 2.553918 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525232 4.317762 4.702990 12.939805 2.577683 17 C 5.504730 3.703607 4.731822 12.237007 2.548759 18 C 1.377612 5.989431 7.754272 6.865815 4.444631 19 C 6.855704 5.240297 5.255672 14.236519 3.867899 20 C 6.839810 4.733160 5.278841 13.590118 3.844845 21 C 6.058163 2.198942 1.324472 12.296549 3.606685 22 C 2.315172 6.471035 7.940647 7.774610 4.816443 23 C 7.399810 5.388301 5.502409 14.509315 4.332995 24 C 2.454827 6.710411 8.605281 5.395752 5.557506 25 C 6.398181 1.323693 1.353545 11.752769 4.127464 26 C 3.746105 7.844096 9.620883 4.833157 6.830044 27 C 2.830775 6.578361 8.656285 4.833733 5.641982 28 C 4.880665 8.714306 10.557631 3.511189 7.934393 29 C 4.216429 7.589554 9.682865 3.511438 6.933416 30 C 5.073958 8.604882 10.590831 2.591975 7.984603 31 C 6.468517 9.740833 11.732096 1.163403 9.303505 32 H 3.329300 4.966680 6.102424 10.940452 2.143384 33 H 2.968751 2.734494 4.159891 9.481159 2.160951 34 H 4.073049 3.303544 3.919835 11.137696 2.194402 35 H 2.799421 5.293306 7.178512 9.319604 2.833969 36 H 4.064467 5.510483 6.986905 11.066648 2.768336 37 H 3.257076 6.387256 7.988585 10.134632 3.502392 38 H 3.793047 1.917695 4.052203 9.744856 1.934180 39 H 5.279635 3.545859 4.959916 11.538315 2.710563 40 H 7.586502 6.078247 5.814401 15.074215 4.730544 41 H 7.581766 5.306427 5.862084 14.000444 4.714285 42 H 6.411717 3.228129 2.153186 12.902598 4.016869 43 H 3.359291 7.332814 8.684252 7.746475 5.836370 44 H 7.099484 2.103222 2.150451 11.912689 4.961054 45 H 4.111196 8.214936 9.827213 5.633539 7.107909 46 H 2.449448 5.890380 8.050176 5.652385 4.881805 47 H 5.847229 9.636932 11.397925 3.494361 8.904529 48 H 4.844672 7.767417 9.924380 3.495017 7.272381 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105467 1.395976 3.815226 4.491028 17 C 3.574691 3.638351 1.397083 3.634877 4.922794 18 C 3.676229 4.457019 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634313 6.129022 5.439162 22 C 3.914231 4.585991 6.197330 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178681 6.532381 24 C 4.942848 5.583419 7.054607 5.333730 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688992 8.337941 6.626011 4.732209 27 C 5.223899 5.877229 7.086956 5.359076 4.123815 28 C 7.366373 7.826530 9.445902 7.698091 5.979929 29 C 6.586788 7.142452 8.357160 6.633807 5.509513 30 C 7.548998 8.030373 9.460040 7.706635 6.310262 31 C 8.923411 9.354789 10.760571 9.011832 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150026 2.577803 34 H 2.768115 1.089819 2.828873 4.236818 3.133589 35 H 2.167495 4.190907 3.542923 1.090969 2.748222 36 H 2.172176 4.239831 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787253 3.751531 39 H 3.766808 3.870739 2.131099 3.653955 4.951715 40 H 5.147910 5.092850 3.427756 5.608218 6.468626 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943594 6.408214 5.626194 43 H 4.947976 5.465537 7.199424 5.796796 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835292 8.594914 6.947821 4.863973 46 H 4.570997 5.313954 6.256730 4.578252 3.716738 47 H 8.305869 8.710980 10.422553 8.681294 6.876334 48 H 7.049164 7.596793 8.616407 6.950417 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782007 4.309079 6.827807 4.543884 4.997719 22 C 6.662684 7.301185 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925297 7.809834 1.470284 9.276094 9.178014 25 C 4.912314 4.342183 7.250779 5.585273 5.076634 26 C 9.127106 9.158254 2.511239 10.494063 10.524939 27 C 8.141667 7.607462 2.482774 9.440385 8.975655 28 C 10.326690 10.156567 3.780616 11.685563 11.535627 29 C 9.463147 8.776835 3.762802 10.745066 10.134851 30 C 10.483389 9.991469 4.273868 11.805619 11.364488 31 C 11.830084 11.210609 5.702421 13.137788 12.573781 32 H 2.737821 3.858826 4.307627 3.969753 4.826329 33 H 4.140020 4.492552 3.632071 5.471891 5.749143 34 H 2.893271 4.122075 4.798588 4.169404 5.116593 35 H 4.550979 3.846254 4.098335 5.569154 4.994353 36 H 3.348033 3.009739 5.347770 4.130031 3.849011 37 H 4.528143 4.636828 4.296960 5.490138 5.579955 38 H 4.022975 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715220 4.803165 7.102709 4.405629 5.371477 43 H 7.581470 8.341005 2.220580 8.923395 9.593664 44 H 5.798615 4.892378 7.953326 6.368242 5.533438 45 H 9.240193 9.540822 2.745885 10.611493 10.883329 46 H 7.392156 6.661588 2.670900 8.643602 8.015181 47 H 11.250884 11.180214 4.655768 12.619482 12.558917 48 H 9.811406 8.868684 4.630110 11.037438 10.191879 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078039 8.854813 0.000000 24 C 7.823646 2.538608 9.812090 0.000000 25 C 2.091004 7.662906 5.632882 7.947055 0.000000 26 C 8.830080 3.025595 11.106150 1.403782 9.024596 27 C 8.033623 3.778126 9.784122 1.403217 7.808645 28 C 9.876286 4.409580 12.213754 2.425958 9.857693 29 C 9.168240 4.960033 11.019571 2.426841 8.752863 30 C 10.034891 5.219180 12.180256 2.803777 9.738311 31 C 11.263814 6.624105 13.452016 4.232348 10.818203 32 H 4.950263 4.211275 4.844385 5.688426 6.038170 33 H 3.198202 3.824866 6.132031 4.664032 3.871289 34 H 2.646796 4.614959 5.108078 6.065523 4.137734 35 H 6.410640 4.871333 5.727619 4.901473 6.527762 36 H 6.153622 5.781525 4.316181 6.398546 6.582318 37 H 7.009712 4.634095 5.932929 5.355590 7.593208 38 H 3.677139 5.671140 5.124485 5.635223 3.138936 39 H 4.687762 7.285965 3.372922 7.434891 4.276759 40 H 5.058221 8.515229 2.162735 9.990030 6.336397 41 H 5.779343 9.439990 2.145526 9.850677 5.539496 42 H 1.081145 6.945169 5.175800 8.213281 3.150622 43 H 7.614982 1.080595 9.826208 2.948836 8.471447 44 H 3.136752 8.480554 6.223361 8.508606 1.081491 45 H 8.948259 2.727843 11.342766 2.165836 9.368809 46 H 7.467878 4.044526 8.888566 2.147345 7.142503 47 H 10.706124 5.068219 13.198763 3.408811 10.746302 48 H 9.523219 5.902198 11.179725 3.409988 8.888111 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708896 5.020646 6.821951 6.255295 7.063203 34 H 7.066274 6.558314 8.293728 7.864165 8.652222 35 H 6.255154 4.669609 7.192835 5.859443 7.028243 36 H 7.706677 6.350804 8.763925 7.593277 8.719437 37 H 6.541382 5.516090 7.632994 6.770964 7.737926 38 H 6.935026 5.329338 7.797757 6.404653 7.571100 39 H 8.812796 7.054100 9.703372 8.131143 9.404829 40 H 11.149471 10.262015 12.389704 11.594140 12.599198 41 H 11.223873 9.516805 12.161591 10.598440 11.881931 42 H 9.152443 8.580917 10.278437 9.771241 10.565895 43 H 2.917167 4.325206 4.254201 5.325419 5.300665 44 H 9.583567 8.222438 10.304547 9.046188 10.061721 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383009 3.251865 0.000000 34 H 10.015418 2.606351 1.778875 0.000000 35 H 8.269182 3.059450 4.266360 4.749417 0.000000 36 H 9.998144 2.496823 4.716716 4.527012 1.776029 37 H 9.045549 2.473856 4.854833 4.877627 1.774130 38 H 8.740998 4.034335 2.601022 3.460932 3.492715 39 H 10.555327 4.319348 4.530198 4.581149 3.546231 40 H 13.958048 4.494156 6.149628 4.650795 6.438170 41 H 13.028377 5.806309 6.602087 6.116051 5.556428 42 H 11.840638 4.914936 3.580307 2.546705 6.846370 43 H 6.634977 5.143113 4.667212 5.397807 5.926901 44 H 11.045070 6.969109 4.766342 5.189957 7.122297 45 H 4.580832 6.844877 5.867812 7.051999 6.736334 46 H 4.596554 5.573830 4.583511 6.086261 3.783232 47 H 2.676188 8.956407 7.685633 9.113506 8.221661 48 H 2.676179 8.048934 6.776341 8.410620 6.060045 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171467 4.712196 2.412100 0.000000 40 H 4.931210 6.132749 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420172 7.187036 4.508445 5.357771 4.701713 43 H 6.815417 5.592400 6.667597 8.347270 9.354876 44 H 7.266356 8.338940 3.662966 4.661072 7.154618 45 H 8.031799 6.782204 7.433307 9.307386 11.178179 46 H 5.500997 4.869512 4.466297 6.052968 9.516977 47 H 9.758069 8.562485 8.810637 10.753753 13.285686 48 H 7.826442 7.161918 6.521110 8.117832 11.943951 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610393 0.000000 44 H 5.807097 4.167826 9.291363 0.000000 45 H 11.654802 9.148468 2.249659 10.009511 0.000000 46 H 8.508397 8.075671 4.798841 7.533090 4.298456 47 H 13.207268 11.061216 4.700573 11.198696 2.451503 48 H 10.550670 10.212844 6.348173 9.066671 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006359772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3419 490. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000432 -0.000003137 -0.000002093 2 9 0.000000304 -0.000002322 -0.000000761 3 9 -0.000000157 0.000001419 -0.000000215 4 8 -0.000000191 0.000001490 0.000000593 5 7 0.000000034 -0.000001039 0.000002917 6 7 0.000000062 -0.000000212 -0.000001344 7 7 -0.000000228 0.000000358 0.000003769 8 7 -0.000000058 -0.000001094 0.000005225 9 7 -0.000000295 0.000002436 -0.000000017 10 6 -0.000000006 0.000000071 0.000000086 11 6 0.000000122 -0.000000385 -0.000001643 12 6 0.000000108 -0.000001349 0.000001315 13 6 -0.000000051 0.000000419 0.000000005 14 6 -0.000000023 0.000001097 -0.000002853 15 6 0.000000227 -0.000001082 -0.000001672 16 6 0.000000104 -0.000000776 -0.000000400 17 6 -0.000000260 0.000001987 0.000000324 18 6 0.000000203 -0.000001198 -0.000001499 19 6 0.000000075 -0.000000482 -0.000000489 20 6 -0.000000288 0.000002348 0.000000265 21 6 0.000000094 -0.000001889 0.000003850 22 6 0.000000402 -0.000002820 -0.000001869 23 6 -0.000000129 0.000001098 -0.000000150 24 6 0.000000093 -0.000000448 -0.000001172 25 6 -0.000000221 0.000000285 0.000005123 26 6 0.000000210 -0.000001351 -0.000001289 27 6 -0.000000115 0.000001226 -0.000000730 28 6 0.000000120 -0.000000619 -0.000001002 29 6 -0.000000217 0.000001974 -0.000000437 30 6 -0.000000126 0.000001044 -0.000000555 31 6 -0.000000205 0.000001808 -0.000000269 32 1 0.000000242 -0.000001348 -0.000002137 33 1 0.000000133 -0.000001500 0.000001432 34 1 0.000000268 -0.000002512 0.000000885 35 1 -0.000000154 0.000002071 -0.000002446 36 1 -0.000000085 0.000001574 -0.000002914 37 1 0.000000067 0.000000725 -0.000004100 38 1 -0.000000259 0.000001529 0.000001820 39 1 -0.000000377 0.000002945 0.000000642 40 1 0.000000205 -0.000001451 -0.000000823 41 1 -0.000000448 0.000003568 0.000000537 42 1 0.000000230 -0.000003035 0.000003454 43 1 0.000000545 -0.000003812 -0.000002001 44 1 -0.000000377 0.000001174 0.000006094 45 1 0.000000377 -0.000002642 -0.000001604 46 1 -0.000000205 0.000001921 -0.000000646 47 1 0.000000201 -0.000001325 -0.000001087 48 1 -0.000000384 0.000003260 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000009 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= -1.91D-11 DEPred=-7.70D-12 R= 2.48D+00 Trust test= 2.48D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.22134621D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90902 0.09098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 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1.89054 A36 1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 -0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 -0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 -0.00000 -0.00000 -0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 -0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 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2.11088 A73 2.07394 -0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 -0.00000 0.00000 0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 -0.00000 0.00000 0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 0.00000 -0.00000 0.00000 0.00000 2.09964 A80 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 0.00000 0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 0.00000 0.00000 0.00000 0.00000 3.12091 D3 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D5 -2.80458 0.00000 -0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 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-3.07496 D43 1.12360 -0.00000 0.00000 -0.00000 0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 0.00000 0.00000 0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 0.00000 0.00000 -3.05307 D47 1.13008 0.00000 0.00000 0.00000 0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 0.00000 0.00000 0.04731 D50 1.12370 0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 -0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 0.00000 0.00000 0.00000 0.00000 -0.98915 D53 2.15744 -0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07246 0.00000 0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 0.00000 0.00000 0.00000 0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 D64 -1.24524 0.00000 0.00000 0.00000 0.00000 -1.24523 D65 -2.17225 -0.00000 0.00000 0.00000 0.00000 -2.17225 D66 0.93801 0.00000 0.00000 0.00000 0.00000 0.93801 D67 -0.11003 0.00000 0.00000 0.00000 0.00000 -0.11003 D68 3.00023 0.00000 0.00000 0.00000 0.00000 3.00023 D69 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 -0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00000 0.00000 -3.12903 D77 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D87 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11821 -0.00000 -0.00000 -0.00000 -0.00000 -3.11821 D90 0.02373 -0.00000 -0.00000 -0.00000 -0.00000 0.02373 D91 0.02247 -0.00000 -0.00000 -0.00000 -0.00000 0.02247 D92 -3.11878 -0.00000 -0.00000 -0.00000 -0.00000 -3.11878 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.197202D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714504 2.562694 2 9 0 -3.569188 -1.142776 1.731901 3 9 0 -7.010342 -1.112179 -1.438212 4 8 0 -0.873560 0.290285 -1.258476 5 7 0 -2.130723 2.040708 0.730764 6 7 0 1.550278 -1.017721 0.229853 7 7 0 -1.823386 2.743146 -0.382123 8 7 0 -3.484798 3.761549 0.751180 9 7 0 8.660974 0.929640 -1.670682 10 6 0 -1.561304 -0.209810 -0.138800 11 6 0 -0.886712 -1.562260 0.256166 12 6 0 -1.438150 0.801589 1.025638 13 6 0 -3.038211 -0.457600 -0.476238 14 6 0 -0.805307 -2.513686 -0.940749 15 6 0 0.478425 -1.383332 0.866200 16 6 0 -3.968980 -0.907496 0.461850 17 6 0 -3.519363 -0.242470 -1.770090 18 6 0 2.652169 -0.968553 1.055221 19 6 0 -5.304169 -1.134889 0.170767 20 6 0 -4.851002 -0.456595 -2.113595 21 6 0 -3.122157 2.659634 1.390322 22 6 0 2.404217 -1.316031 2.361008 23 6 0 -5.722416 -0.899781 -1.130735 24 6 0 3.948879 -0.565542 0.491431 25 6 0 -2.665713 3.762727 -0.326403 26 6 0 5.113801 -0.522428 1.273545 27 6 0 4.033880 -0.212362 -0.863949 28 6 0 6.325757 -0.139170 0.723657 29 6 0 5.240890 0.172525 -1.425734 30 6 0 6.396826 0.211561 -0.633216 31 6 0 7.644702 0.607319 -1.205055 32 1 0 -1.527027 -2.012007 1.020943 33 1 0 -0.380160 1.026615 1.182510 34 1 0 -1.859329 0.401269 1.947623 35 1 0 -0.152183 -2.100497 -1.710761 36 1 0 -1.796837 -2.677950 -1.370259 37 1 0 -0.403914 -3.479701 -0.623579 38 1 0 -1.072266 1.245546 -1.315164 39 1 0 -2.815623 0.095740 -2.522174 40 1 0 -5.989073 -1.482700 0.934821 41 1 0 -5.210876 -0.286099 -3.121967 42 1 0 -3.535548 2.282922 2.315563 43 1 0 3.087328 -1.361043 3.197081 44 1 0 -2.680020 4.529062 -1.089389 45 1 0 5.080878 -0.791395 2.324029 46 1 0 3.135449 -0.244094 -1.469715 47 1 0 7.219362 -0.110041 1.337869 48 1 0 5.294610 0.443688 -2.474792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611003 4.273456 6.297563 0.000000 5 N 5.075905 3.634010 6.201276 2.932834 0.000000 6 N 2.562360 5.336733 8.722132 3.130654 4.811929 7 N 5.930653 4.755767 6.548539 2.772489 1.351442 8 N 7.156465 5.002134 6.401259 4.786121 2.189802 9 N 9.352683 12.862711 15.805480 9.564833 11.111351 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672581 2.969964 6.386108 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919234 14 C 3.916180 4.081849 6.380764 2.822740 5.029233 15 C 1.749953 4.146140 7.839991 3.023757 4.306976 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259409 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400982 5.660122 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661203 21 C 5.959261 3.843805 6.111068 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140500 5.872910 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641551 11.141224 5.201013 6.619017 25 C 7.072786 5.396003 6.623943 4.017266 2.090255 26 C 4.702402 8.717179 12.437695 6.551345 7.703726 27 C 4.977179 8.087692 11.095688 4.948866 6.754388 28 C 6.077502 9.996685 13.545182 7.479535 8.732924 29 C 6.294682 9.450828 12.318413 6.117871 7.904509 30 C 6.767070 10.331962 13.496387 7.297648 8.827531 31 C 8.191640 11.723475 14.757416 8.524327 10.067816 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270978 3.895894 7.443247 2.596929 2.072904 34 H 3.416322 2.313921 6.347230 3.356059 2.059650 35 H 4.384981 4.944196 6.934363 2.537870 5.198580 36 H 4.784390 3.888622 5.443978 3.110523 5.176051 37 H 3.821419 4.585680 7.064961 3.851812 5.940625 38 H 5.208244 4.606876 6.390208 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851440 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866796 3.475227 6.139358 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186074 6.699454 44 H 8.005947 6.396878 7.120180 4.610761 3.131548 45 H 4.433123 8.677426 12.667082 7.032760 7.909898 46 H 4.909747 7.483992 10.182909 4.049980 6.147764 47 H 6.775521 10.845027 14.532562 8.508622 9.613448 48 H 7.118558 9.938815 12.446167 6.288822 8.243884 6 7 8 9 10 6 N 0.000000 7 N 5.089229 0.000000 8 N 6.961695 2.254286 0.000000 9 N 7.613556 10.717789 12.704522 0.000000 10 C 3.235826 2.974533 4.501509 10.399037 0.000000 11 C 2.497226 4.452112 5.944580 10.053886 1.562112 12 C 3.588017 2.428959 3.609080 10.453652 1.547259 13 C 4.676166 3.424826 4.416697 11.841539 1.535095 14 C 3.026054 5.383571 7.029998 10.099493 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525232 4.317760 4.702991 12.939803 2.577683 17 C 5.504730 3.703606 4.731825 12.237006 2.548759 18 C 1.377612 5.989430 7.754268 6.865815 4.444630 19 C 6.855704 5.240296 5.255673 14.236517 3.867899 20 C 6.839810 4.733159 5.278844 13.590118 3.844845 21 C 6.058158 2.198942 1.324473 12.296536 3.606686 22 C 2.315172 6.471037 7.940646 7.774610 4.816443 23 C 7.399810 5.388299 5.502412 14.509315 4.332995 24 C 2.454827 6.710408 8.605274 5.395752 5.557505 25 C 6.398178 1.323693 1.353545 11.752757 4.127464 26 C 3.746105 7.844092 9.620874 4.833157 6.830042 27 C 2.830775 6.578355 8.656277 4.833733 5.641980 28 C 4.880665 8.714301 10.557620 3.511189 7.934391 29 C 4.216429 7.589547 9.682854 3.511438 6.933414 30 C 5.073958 8.604875 10.590819 2.591975 7.984600 31 C 6.468517 9.740825 11.732084 1.163403 9.303502 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968746 2.734495 4.159890 9.481150 2.160950 34 H 4.073044 3.303544 3.919835 11.137687 2.194402 35 H 2.799422 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510481 6.986907 11.066651 2.768336 37 H 3.257078 6.387255 7.988586 10.134638 3.502392 38 H 3.793045 1.917694 4.052204 9.744852 1.934180 39 H 5.279635 3.545858 4.959919 11.538315 2.710563 40 H 7.586502 6.078245 5.814402 15.074213 4.730544 41 H 7.581766 5.306426 5.862087 14.000445 4.714285 42 H 6.411712 3.228129 2.153186 12.902584 4.016870 43 H 3.359291 7.332816 8.684251 7.746475 5.836371 44 H 7.099481 2.103222 2.150451 11.912677 4.961054 45 H 4.111196 8.214933 9.827205 5.633539 7.107908 46 H 2.449448 5.890375 8.050169 5.652385 4.881803 47 H 5.847229 9.636926 11.397914 3.494361 8.904527 48 H 4.844672 7.767409 9.924369 3.495017 7.272378 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585991 6.197329 4.757838 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583414 7.054606 5.333731 3.585148 25 C 5.644442 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688987 8.337940 6.626012 4.732208 27 C 5.223899 5.877223 7.086955 5.359078 4.123815 28 C 7.366373 7.826524 9.445901 7.698094 5.979929 29 C 6.586788 7.142445 8.357159 6.633810 5.509513 30 C 7.548998 8.030366 9.460039 7.706638 6.310262 31 C 8.923411 9.354781 10.760569 9.011835 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465537 7.199424 5.796795 3.498554 44 H 6.490815 4.462021 5.036968 7.289509 6.982586 45 H 6.362580 6.835287 8.594913 6.947822 4.863973 46 H 4.570997 5.313949 6.256729 4.578254 3.716738 47 H 8.305869 8.710974 10.422551 8.681297 6.876334 48 H 7.049164 7.596786 8.616405 6.950420 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827802 4.543886 4.997722 22 C 6.662683 7.301185 1.373790 8.015559 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809834 1.470284 9.276092 9.178014 25 C 4.912314 4.342183 7.250777 5.585273 5.076635 26 C 9.127104 9.158254 2.511239 10.494062 10.524939 27 C 8.141666 7.607462 2.482774 9.440385 8.975656 28 C 10.326688 10.156566 3.780616 11.685561 11.535627 29 C 9.463146 8.776835 3.762802 10.745065 10.134852 30 C 10.483387 9.991468 4.273868 11.805618 11.364488 31 C 11.830082 11.210609 5.702421 13.137787 12.573781 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122076 4.798585 4.169404 5.116594 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009738 5.347770 4.130034 3.849011 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803169 7.102703 4.405633 5.371481 43 H 7.581469 8.341005 2.220580 8.923394 9.593664 44 H 5.798614 4.892379 7.953325 6.368241 5.533438 45 H 9.240191 9.540822 2.745885 10.611491 10.883328 46 H 7.392155 6.661588 2.670899 8.643602 8.015182 47 H 11.250882 11.180213 4.655768 12.619480 12.558916 48 H 9.811405 8.868683 4.630110 11.037437 10.191880 21 22 23 24 25 21 C 0.000000 22 C 6.876697 0.000000 23 C 5.078042 8.854812 0.000000 24 C 7.823639 2.538608 9.812089 0.000000 25 C 2.091004 7.662907 5.632882 7.947050 0.000000 26 C 8.830072 3.025595 11.106149 1.403782 9.024590 27 C 8.033615 3.778126 9.784122 1.403217 7.808639 28 C 9.876276 4.409580 12.213753 2.425957 9.857685 29 C 9.168230 4.960033 11.019571 2.426841 8.752854 30 C 10.034880 5.219180 12.180256 2.803777 9.738302 31 C 11.263802 6.624104 13.452015 4.232348 10.818192 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824866 6.132031 4.664025 3.871289 34 H 2.646796 4.614958 5.108078 6.065518 4.137734 35 H 6.410641 4.871332 5.727621 4.901474 6.527762 36 H 6.153624 5.781525 4.316182 6.398548 6.582317 37 H 7.009713 4.634094 5.932930 5.355593 7.593208 38 H 3.677139 5.671142 5.124484 5.635222 3.138936 39 H 4.687765 7.285966 3.372922 7.434891 4.276760 40 H 5.058223 8.515228 2.162735 9.990029 6.336396 41 H 5.779346 9.439990 2.145526 9.850678 5.539497 42 H 1.081145 6.945166 5.175805 8.213273 3.150622 43 H 7.614981 1.080595 9.826207 2.948836 8.471449 44 H 3.136752 8.480556 6.223360 8.508601 1.081491 45 H 8.948252 2.727843 11.342765 2.165836 9.368804 46 H 7.467871 4.044526 8.888566 2.147345 7.142497 47 H 10.706114 5.068219 13.198762 3.408811 10.746294 48 H 9.523209 5.902198 11.179726 3.409988 8.888101 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708890 5.020638 6.821944 6.255286 7.063194 34 H 7.066268 6.558308 8.293721 7.864158 8.652215 35 H 6.255156 4.669611 7.192837 5.859446 7.028246 36 H 7.706678 6.350806 8.763927 7.593279 8.719439 37 H 6.541385 5.516095 7.632999 6.770969 7.737931 38 H 6.935025 5.329336 7.797754 6.404650 7.571097 39 H 8.812797 7.054101 9.703372 8.131143 9.404829 40 H 11.149469 10.262014 12.389702 11.594139 12.599197 41 H 11.223873 9.516806 12.161592 10.598441 11.881931 42 H 9.152433 8.580908 10.278426 9.771231 10.565883 43 H 2.917166 4.325206 4.254201 5.325419 5.300664 44 H 9.583562 8.222432 10.304540 9.046179 10.061712 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383000 3.251866 0.000000 34 H 10.015410 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998146 2.496823 4.716715 4.527012 1.776029 37 H 9.045555 2.473855 4.854833 4.877627 1.774130 38 H 8.740994 4.034335 2.601022 3.460932 3.492715 39 H 10.555327 4.319347 4.530198 4.581150 3.546232 40 H 13.958047 4.494156 6.149628 4.650795 6.438172 41 H 13.028378 5.806308 6.602087 6.116052 5.556430 42 H 11.840625 4.914938 3.580306 2.546705 6.846372 43 H 6.634976 5.143112 4.667213 5.397806 5.926900 44 H 11.045059 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844877 5.867807 7.051993 6.736335 46 H 4.596554 5.573830 4.583504 6.086256 3.783234 47 H 2.676188 8.956408 7.685626 9.113499 8.221663 48 H 2.676179 8.048934 6.776332 8.410613 6.060048 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412099 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508446 5.357775 4.701717 43 H 6.815417 5.592399 6.667600 8.347271 9.354875 44 H 7.266356 8.338940 3.662966 4.661073 7.154617 45 H 8.031800 6.782207 7.433306 9.307386 11.178176 46 H 5.500999 4.869516 4.466294 6.052968 9.516977 47 H 9.758071 8.562489 8.810635 10.753753 13.285684 48 H 7.826445 7.161924 6.521106 8.117833 11.943950 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485517 7.610391 0.000000 44 H 5.807097 4.167826 9.291366 0.000000 45 H 11.654802 9.148459 2.249658 10.009507 0.000000 46 H 8.508399 8.075664 4.798841 7.533084 4.298456 47 H 13.207269 11.061204 4.700572 11.198688 2.451503 48 H 10.550671 10.212834 6.348173 9.066662 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007499027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3072 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 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 0.000000356 -0.000003187 -0.000002053 2 9 0.000000313 -0.000002324 -0.000000752 3 9 -0.000000125 0.000001419 -0.000000211 4 8 -0.000000189 0.000001454 0.000000601 5 7 0.000000020 -0.000001108 0.000003000 6 7 0.000000013 -0.000000311 -0.000001204 7 7 -0.000000096 0.000000481 0.000003600 8 7 0.000000046 -0.000001223 0.000005193 9 7 -0.000000312 0.000002418 -0.000000014 10 6 0.000000053 0.000000061 0.000000048 11 6 0.000000162 -0.000000405 -0.000001608 12 6 0.000000162 -0.000001445 0.000001308 13 6 -0.000000001 0.000000443 0.000000049 14 6 -0.000000020 0.000001108 -0.000002844 15 6 0.000000315 -0.000000968 -0.000001803 16 6 0.000000069 -0.000000800 -0.000000352 17 6 -0.000000329 0.000001997 0.000000225 18 6 0.000000172 -0.000001157 -0.000001688 19 6 0.000000039 -0.000000482 -0.000000543 20 6 -0.000000294 0.000002342 0.000000298 21 6 -0.000000094 -0.000001678 0.000003865 22 6 0.000000456 -0.000002788 -0.000001840 23 6 -0.000000128 0.000001099 -0.000000150 24 6 0.000000078 -0.000000442 -0.000001183 25 6 -0.000000337 0.000000260 0.000005254 26 6 0.000000151 -0.000001361 -0.000001286 27 6 -0.000000120 0.000001212 -0.000000675 28 6 0.000000129 -0.000000640 -0.000000918 29 6 -0.000000312 0.000001961 -0.000000467 30 6 -0.000000168 0.000001037 -0.000000576 31 6 -0.000000074 0.000001858 -0.000000320 32 1 0.000000224 -0.000001347 -0.000002138 33 1 0.000000132 -0.000001481 0.000001431 34 1 0.000000243 -0.000002503 0.000000904 35 1 -0.000000160 0.000002068 -0.000002443 36 1 -0.000000088 0.000001571 -0.000002916 37 1 0.000000065 0.000000728 -0.000004107 38 1 -0.000000271 0.000001560 0.000001811 39 1 -0.000000365 0.000002952 0.000000655 40 1 0.000000216 -0.000001453 -0.000000818 41 1 -0.000000440 0.000003569 0.000000546 42 1 0.000000247 -0.000003056 0.000003439 43 1 0.000000562 -0.000003812 -0.000001967 44 1 -0.000000356 0.000001153 0.000006095 45 1 0.000000387 -0.000002646 -0.000001603 46 1 -0.000000185 0.000001932 -0.000000639 47 1 0.000000227 -0.000001334 -0.000001080 48 1 -0.000000373 0.000003266 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000030 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-7.61061509D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930395D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 -0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 0.00000 -0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 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A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 -0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 -0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 -0.00000 0.00000 0.00000 0.00000 2.07394 A74 2.09836 -0.00000 0.00000 -0.00000 -0.00000 2.09836 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 0.00000 0.00000 -0.00000 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3.14092 D120 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.844616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751506 -1.714486 2.562703 2 9 0 -3.569191 -1.142778 1.731900 3 9 0 -7.010336 -1.112189 -1.438223 4 8 0 -0.873557 0.290289 -1.258470 5 7 0 -2.130730 2.040710 0.730764 6 7 0 1.550280 -1.017718 0.229858 7 7 0 -1.823389 2.743150 -0.382121 8 7 0 -3.484812 3.761546 0.751170 9 7 0 8.660975 0.929626 -1.670693 10 6 0 -1.561304 -0.209807 -0.138795 11 6 0 -0.886711 -1.562256 0.256174 12 6 0 -1.438156 0.801593 1.025642 13 6 0 -3.038209 -0.457600 -0.476238 14 6 0 -0.805304 -2.513684 -0.940739 15 6 0 0.478426 -1.383324 0.866207 16 6 0 -3.968980 -0.907498 0.461848 17 6 0 -3.519358 -0.242471 -1.770091 18 6 0 2.652172 -0.968547 1.055225 19 6 0 -5.304168 -1.134895 0.170760 20 6 0 -4.850995 -0.456599 -2.113600 21 6 0 -3.122172 2.659633 1.390316 22 6 0 2.404220 -1.316016 2.361014 23 6 0 -5.722411 -0.899787 -1.130743 24 6 0 3.948882 -0.565542 0.491431 25 6 0 -2.665720 3.762727 -0.326406 26 6 0 5.113810 -0.522456 1.273536 27 6 0 4.033875 -0.212337 -0.863943 28 6 0 6.325766 -0.139201 0.723645 29 6 0 5.240885 0.172546 -1.425731 30 6 0 6.396828 0.211554 -0.633222 31 6 0 7.644704 0.607308 -1.205064 32 1 0 -1.527025 -2.012002 1.020952 33 1 0 -0.380167 1.026622 1.182518 34 1 0 -1.859338 0.401274 1.947627 35 1 0 -0.152182 -2.100495 -1.710753 36 1 0 -1.796834 -2.677952 -1.370247 37 1 0 -0.403909 -3.479697 -0.623567 38 1 0 -1.072264 1.245550 -1.315158 39 1 0 -2.815617 0.095741 -2.522173 40 1 0 -5.989073 -1.482707 0.934813 41 1 0 -5.210867 -0.286104 -3.121973 42 1 0 -3.535568 2.282918 2.315553 43 1 0 3.087330 -1.361022 3.197088 44 1 0 -2.680025 4.529062 -1.089393 45 1 0 5.080894 -0.791446 2.324014 46 1 0 3.135439 -0.244049 -1.469702 47 1 0 7.219377 -0.110095 1.337850 48 1 0 5.294600 0.443729 -2.474784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753076 4.678898 0.000000 4 O 4.610999 4.273457 6.297563 0.000000 5 N 5.075902 3.634011 6.201276 2.932833 0.000000 6 N 2.562361 5.336736 8.722130 3.130653 4.811936 7 N 5.930648 4.755770 6.548542 2.772489 1.351442 8 N 7.156463 5.002134 6.401253 4.786119 2.189802 9 N 9.352683 12.862716 15.805475 9.564831 11.111364 10 C 3.861507 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392957 3.841117 12 C 3.672578 2.969965 6.386108 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916181 4.081844 6.380760 2.822742 5.029233 15 C 1.749954 4.146142 7.839992 3.023754 4.306977 16 C 5.229513 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659984 18 C 2.538000 6.260479 9.980078 4.400979 5.660128 19 C 6.536704 2.333959 2.345283 4.868692 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661202 21 C 5.959260 3.843804 6.111062 4.205487 1.342025 22 C 1.711993 6.008946 10.154290 5.140496 5.872912 23 C 7.497791 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641556 11.141222 5.201011 6.619026 25 C 7.072782 5.396004 6.623943 4.017265 2.090255 26 C 4.702402 8.717191 12.437698 6.551350 7.703752 27 C 4.977179 8.087691 11.095681 4.948856 6.754382 28 C 6.077503 9.996696 13.545183 7.479539 8.732949 29 C 6.294682 9.450828 12.318405 6.117862 7.904506 30 C 6.767070 10.331968 13.496383 7.297646 8.827543 31 C 8.191641 11.723481 14.757412 8.524326 10.067829 32 H 2.767167 2.330545 6.076504 3.305045 4.107693 33 H 3.270973 3.895894 7.443247 2.596929 2.072904 34 H 3.416322 2.313921 6.347230 3.356059 2.059650 35 H 4.384983 4.944191 6.934356 2.537871 5.198581 36 H 4.784391 3.888615 5.443972 3.110528 5.176051 37 H 3.821423 4.585676 7.064958 3.851813 5.940625 38 H 5.208238 4.606877 6.390209 0.977354 2.436889 39 H 6.469717 4.494322 4.497744 2.325164 3.851438 40 H 6.938238 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453887 42 H 5.866798 3.475223 6.139349 4.881651 2.131617 43 H 2.446111 6.819361 11.113545 6.186069 6.699454 44 H 8.005941 6.396880 7.120181 4.610761 3.131548 45 H 4.433123 8.677442 12.667089 7.032768 7.909935 46 H 4.909747 7.483985 10.182898 4.049962 6.147741 47 H 6.775521 10.845041 14.532567 8.508629 9.613481 48 H 7.118558 9.938812 12.446155 6.288810 8.243871 6 7 8 9 10 6 N 0.000000 7 N 5.089233 0.000000 8 N 6.961701 2.254286 0.000000 9 N 7.613556 10.717798 12.704541 0.000000 10 C 3.235827 2.974534 4.501507 10.399039 0.000000 11 C 2.497226 4.452113 5.944579 10.053885 1.562112 12 C 3.588024 2.428959 3.609080 10.453663 1.547259 13 C 4.676167 3.424828 4.416693 11.841538 1.535095 14 C 3.026051 5.383573 7.029995 10.099488 2.553918 15 C 1.299030 4.887173 6.495397 8.873540 2.558842 16 C 5.525233 4.317763 4.702988 12.939804 2.577683 17 C 5.504729 3.703607 4.731818 12.237002 2.548759 18 C 1.377612 5.989432 7.754276 6.865815 4.444631 19 C 6.855704 5.240299 5.255670 14.236517 3.867899 20 C 6.839808 4.733161 5.278836 13.590112 3.844845 21 C 6.058167 2.198942 1.324472 12.296555 3.606685 22 C 2.315172 6.471035 7.940650 7.774610 4.816443 23 C 7.399810 5.388302 5.502406 14.509311 4.332995 24 C 2.454827 6.710413 8.605287 5.395752 5.557506 25 C 6.398183 1.323693 1.353545 11.752770 4.127464 26 C 3.746104 7.844114 9.620907 4.833157 6.830050 27 C 2.830775 6.578344 8.656270 4.833733 5.641975 28 C 4.880665 8.714322 10.557653 3.511189 7.934398 29 C 4.216428 7.589538 9.682851 3.511438 6.933410 30 C 5.073957 8.604882 10.590836 2.591976 7.984602 31 C 6.468517 9.740834 11.732101 1.163403 9.303504 32 H 3.329299 4.966680 6.102423 10.940451 2.143384 33 H 2.968756 2.734494 4.159891 9.481164 2.160951 34 H 4.073053 3.303544 3.919835 11.137701 2.194402 35 H 2.799420 5.293307 7.178511 9.319602 2.833968 36 H 4.064466 5.510485 6.986903 11.066646 2.768337 37 H 3.257074 6.387257 7.988584 10.134630 3.502392 38 H 3.793045 1.917695 4.052202 9.744853 1.934180 39 H 5.279633 3.545858 4.959911 11.538308 2.710563 40 H 7.586503 6.078249 5.814399 15.074214 4.730544 41 H 7.581764 5.306428 5.862079 14.000437 4.714285 42 H 6.411722 3.228129 2.153186 12.902606 4.016868 43 H 3.359291 7.332812 8.684254 7.746475 5.836370 44 H 7.099484 2.103222 2.150451 11.912688 4.961054 45 H 4.111195 8.214965 9.827253 5.633539 7.107920 46 H 2.449449 5.890345 8.050142 5.652385 4.881791 47 H 5.847229 9.636956 11.397959 3.494361 8.904537 48 H 4.844672 7.767389 9.924352 3.495017 7.272370 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070685 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815223 4.491029 17 C 3.574691 3.638351 1.397083 3.634876 4.922794 18 C 3.676229 4.457023 5.914970 4.280824 2.221021 19 C 4.438903 4.407591 2.451919 4.834901 5.829559 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909980 2.534010 3.634310 6.129021 5.439163 22 C 3.914231 4.585994 6.197330 4.757838 2.438782 23 C 5.074092 5.089158 2.798008 5.178678 6.532381 24 C 4.942847 5.583423 7.054606 5.333728 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174339 6.689008 8.337946 6.626003 4.732208 27 C 5.223898 5.877220 7.086949 5.359081 4.123815 28 C 7.366372 7.826544 9.445906 7.698085 5.979929 29 C 6.586788 7.142445 8.357153 6.633811 5.509512 30 C 7.548998 8.030377 9.460039 7.706633 6.310262 31 C 8.923411 9.354792 10.760569 9.011830 7.720642 32 H 1.094147 2.815002 2.634658 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150027 2.577804 34 H 2.768115 1.089819 2.828873 4.236817 3.133592 35 H 2.167495 4.190907 3.542920 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718956 38 H 3.222931 2.410460 2.733029 3.787254 3.751529 39 H 3.766808 3.870738 2.131099 3.653955 4.951714 40 H 5.147910 5.092851 3.427756 5.608214 6.468627 41 H 5.633717 5.711317 3.427793 5.397118 7.034027 42 H 5.103220 2.873558 3.943591 6.408212 5.626197 43 H 4.947976 5.465538 7.199425 5.796796 3.498554 44 H 6.490815 4.462021 5.036969 7.289510 6.982585 45 H 6.362579 6.835317 8.594923 6.947809 4.863972 46 H 4.570997 5.313933 6.256717 4.578264 3.716737 47 H 8.305868 8.711000 10.422559 8.681285 6.876334 48 H 7.049163 7.596779 8.616396 6.950425 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826227 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782005 4.309076 6.827812 4.543882 4.997715 22 C 6.662687 7.301185 1.373790 8.015563 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925298 7.809832 1.470284 9.276094 9.178011 25 C 4.912315 4.342181 7.250782 5.585274 5.076633 26 C 9.127112 9.158256 2.511239 10.494068 10.524941 27 C 8.141662 7.607454 2.482774 9.440380 8.975647 28 C 10.326695 10.156568 3.780616 11.685566 11.535628 29 C 9.463142 8.776826 3.762801 10.745060 10.134842 30 C 10.483388 9.991464 4.273868 11.805618 11.364483 31 C 11.830084 11.210605 5.702421 13.137787 12.573776 32 H 2.737822 3.858828 4.307627 3.969755 4.826331 33 H 4.140020 4.492552 3.632076 5.471891 5.749143 34 H 2.893270 4.122075 4.798594 4.169403 5.116593 35 H 4.550976 3.846251 4.098334 5.569150 4.994349 36 H 3.348029 3.009739 5.347769 4.130027 3.849010 37 H 4.528142 4.636828 4.296958 5.490136 5.579955 38 H 4.022975 2.899904 4.938862 5.077744 4.220620 39 H 3.352777 1.084096 6.620211 3.867717 2.148203 40 H 2.152983 3.867064 8.657365 1.083441 3.411882 41 H 3.843460 2.165800 8.929842 3.401653 1.084155 42 H 3.715216 4.803160 7.102716 4.405625 5.371471 43 H 7.581473 8.341005 2.220580 8.923398 9.593664 44 H 5.798615 4.892378 7.953327 6.368243 5.533437 45 H 9.240203 9.540829 2.745885 10.611502 10.883334 46 H 7.392146 6.661574 2.670899 8.643593 8.015168 47 H 11.250892 11.180217 4.655769 12.619488 12.558919 48 H 9.811398 8.868671 4.630109 11.037429 10.191866 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078036 8.854815 0.000000 24 C 7.823653 2.538608 9.812088 0.000000 25 C 2.091004 7.662907 5.632882 7.947058 0.000000 26 C 8.830104 3.025595 11.106153 1.403782 9.024617 27 C 8.033611 3.778126 9.784115 1.403217 7.808628 28 C 9.876308 4.409580 12.213756 2.425958 9.857712 29 C 9.168230 4.960033 11.019563 2.426841 8.752846 30 C 10.034897 5.219180 12.180253 2.803777 9.738313 31 C 11.263821 6.624105 13.452012 4.232348 10.818205 32 H 4.950262 4.211276 4.844386 5.688426 6.038170 33 H 3.198203 3.824867 6.132031 4.664037 3.871289 34 H 2.646797 4.614964 5.108077 6.065529 4.137734 35 H 6.410638 4.871333 5.727614 4.901472 6.527761 36 H 6.153620 5.781525 4.316178 6.398545 6.582318 37 H 7.009711 4.634094 5.932928 5.355587 7.593208 38 H 3.677138 5.671137 5.124485 5.635221 3.138935 39 H 4.687758 7.285963 3.372922 7.434887 4.276757 40 H 5.058219 8.515233 2.162735 9.990031 6.336397 41 H 5.779339 9.439990 2.145526 9.850674 5.539494 42 H 1.081145 6.945176 5.175795 8.213290 3.150622 43 H 7.614986 1.080595 9.826210 2.948836 8.471446 44 H 3.136752 8.480554 6.223361 8.508607 1.081491 45 H 8.948298 2.727843 11.342773 2.165836 9.368845 46 H 7.467849 4.044525 8.888555 2.147345 7.142466 47 H 10.706156 5.068219 13.198767 3.408811 10.746332 48 H 9.523197 5.902198 11.179714 3.409988 8.888080 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141273 8.078496 7.520845 8.394518 33 H 5.708915 5.020636 6.821968 6.255288 7.063208 34 H 7.066291 6.558308 8.293743 7.864160 8.652228 35 H 6.255147 4.669615 7.192829 5.859448 7.028242 36 H 7.706670 6.350809 8.763919 7.593280 8.719435 37 H 6.541368 5.516099 7.632982 6.770971 7.737923 38 H 6.935034 5.329323 7.797763 6.404640 7.571097 39 H 8.812797 7.054090 9.703372 8.131132 9.404823 40 H 11.149477 10.262011 12.389708 11.594136 12.599198 41 H 11.223873 9.516796 12.161590 10.598430 11.881924 42 H 9.152468 8.580908 10.278461 9.771234 10.565904 43 H 2.917167 4.325205 4.254202 5.325419 5.300664 44 H 9.583587 8.222418 10.304566 9.046169 10.061721 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383014 3.251864 0.000000 34 H 10.015424 2.606349 1.778875 0.000000 35 H 8.269181 3.059450 4.266363 4.749417 0.000000 36 H 9.998142 2.496822 4.716717 4.527010 1.776029 37 H 9.045546 2.473856 4.854834 4.877627 1.774130 38 H 8.740995 4.034335 2.601021 3.460932 3.492716 39 H 10.555320 4.319350 4.530197 4.581149 3.546229 40 H 13.958048 4.494157 6.149628 4.650795 6.438165 41 H 13.028370 5.806311 6.602087 6.116051 5.556424 42 H 11.840646 4.914934 3.580309 2.546705 6.846368 43 H 6.634977 5.143113 4.667212 5.397811 5.926901 44 H 11.045070 6.969109 4.766342 5.189957 7.122297 45 H 4.580833 6.844875 5.867842 7.052025 6.736323 46 H 4.596554 5.573831 4.583487 6.086244 3.783247 47 H 2.676188 8.956406 7.685656 9.113527 8.221652 48 H 2.676179 8.048934 6.776326 8.410609 6.060054 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990225 4.822132 0.000000 39 H 3.171470 4.712197 2.412100 0.000000 40 H 4.931205 6.132746 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768499 2.498557 4.300578 42 H 6.420168 7.187034 4.508444 5.357767 4.701709 43 H 6.815418 5.592400 6.667593 8.347268 9.354881 44 H 7.266357 8.338940 3.662966 4.661070 7.154619 45 H 8.031788 6.782182 7.433322 9.307390 11.178188 46 H 5.501009 4.869533 4.466268 6.052952 9.516969 47 H 9.758060 8.562468 8.810649 10.753755 13.285693 48 H 7.826450 7.161932 6.521089 8.117817 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.485517 7.610400 0.000000 44 H 5.807096 4.167826 9.291361 0.000000 45 H 11.654806 9.148508 2.249660 10.009546 0.000000 46 H 8.508384 8.075646 4.798841 7.533050 4.298456 47 H 13.207269 11.061250 4.700573 11.198725 2.451503 48 H 10.550656 10.212826 6.348172 9.066637 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741280 0.0622982 0.0594969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3006735460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 364 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2917 1152. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000633 -0.000003117 -0.000002176 2 9 0.000000295 -0.000002310 -0.000000791 3 9 -0.000000211 0.000001409 -0.000000222 4 8 -0.000000232 0.000001503 0.000000595 5 7 0.000000012 -0.000000925 0.000002842 6 7 0.000000211 -0.000000159 -0.000001588 7 7 -0.000000266 0.000000188 0.000003996 8 7 -0.000000219 -0.000000929 0.000005332 9 7 -0.000000277 0.000002444 -0.000000024 10 6 -0.000000105 0.000000083 0.000000135 11 6 0.000000012 -0.000000326 -0.000001768 12 6 0.000000036 -0.000001223 0.000001340 13 6 -0.000000118 0.000000387 -0.000000064 14 6 -0.000000028 0.000001065 -0.000002867 15 6 -0.000000018 -0.000001168 -0.000001458 16 6 0.000000161 -0.000000753 -0.000000494 17 6 -0.000000132 0.000001966 0.000000506 18 6 0.000000229 -0.000001274 -0.000001136 19 6 0.000000150 -0.000000482 -0.000000425 20 6 -0.000000291 0.000002356 0.000000238 21 6 0.000000320 -0.000002124 0.000003797 22 6 0.000000364 -0.000002815 -0.000001878 23 6 -0.000000132 0.000001103 -0.000000145 24 6 0.000000128 -0.000000451 -0.000001103 25 6 -0.000000127 0.000000209 0.000005009 26 6 0.000000270 -0.000001345 -0.000001286 27 6 -0.000000121 0.000001239 -0.000000813 28 6 0.000000089 -0.000000604 -0.000001022 29 6 -0.000000129 0.000001987 -0.000000471 30 6 -0.000000067 0.000001053 -0.000000528 31 6 -0.000000293 0.000001781 -0.000000236 32 1 0.000000264 -0.000001349 -0.000002128 33 1 0.000000115 -0.000001515 0.000001439 34 1 0.000000301 -0.000002503 0.000000859 35 1 -0.000000145 0.000002080 -0.000002453 36 1 -0.000000063 0.000001584 -0.000002899 37 1 0.000000075 0.000000712 -0.000004094 38 1 -0.000000228 0.000001524 0.000001775 39 1 -0.000000396 0.000002934 0.000000641 40 1 0.000000185 -0.000001452 -0.000000832 41 1 -0.000000462 0.000003572 0.000000514 42 1 0.000000220 -0.000003013 0.000003449 43 1 0.000000460 -0.000003811 -0.000002094 44 1 -0.000000391 0.000001242 0.000006047 45 1 0.000000385 -0.000002625 -0.000001625 46 1 -0.000000243 0.000001917 -0.000000667 47 1 0.000000170 -0.000001326 -0.000001103 48 1 -0.000000395 0.000003261 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000044 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= 3.09D-11 DEPred=-1.84D-12 R=-1.68D+01 Trust test=-1.68D+01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.58377649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18377 0.81623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.038921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714490 2.562698 2 9 0 -3.569190 -1.142781 1.731898 3 9 0 -7.010337 -1.112185 -1.438222 4 8 0 -0.873559 0.290292 -1.258470 5 7 0 -2.130730 2.040709 0.730769 6 7 0 1.550280 -1.017718 0.229855 7 7 0 -1.823390 2.743151 -0.382115 8 7 0 -3.484812 3.761545 0.751181 9 7 0 8.660978 0.929621 -1.670691 10 6 0 -1.561304 -0.209806 -0.138796 11 6 0 -0.886711 -1.562256 0.256170 12 6 0 -1.438155 0.801591 1.025643 13 6 0 -3.038210 -0.457599 -0.476239 14 6 0 -0.805304 -2.513681 -0.940746 15 6 0 0.478426 -1.383325 0.866203 16 6 0 -3.968980 -0.907499 0.461847 17 6 0 -3.519360 -0.242467 -1.770091 18 6 0 2.652171 -0.968548 1.055222 19 6 0 -5.304168 -1.134895 0.170760 20 6 0 -4.850997 -0.456595 -2.113599 21 6 0 -3.122171 2.659630 1.390323 22 6 0 2.404219 -1.316019 2.361011 23 6 0 -5.722413 -0.899784 -1.130742 24 6 0 3.948882 -0.565541 0.491430 25 6 0 -2.665721 3.762728 -0.326397 26 6 0 5.113805 -0.522431 1.273543 27 6 0 4.033882 -0.212363 -0.863951 28 6 0 6.325761 -0.139177 0.723652 29 6 0 5.240892 0.172520 -1.425738 30 6 0 6.396830 0.211552 -0.633222 31 6 0 7.644706 0.607304 -1.205063 32 1 0 -1.527025 -2.012004 1.020946 33 1 0 -0.380166 1.026619 1.182518 34 1 0 -1.859336 0.401270 1.947627 35 1 0 -0.152182 -2.100491 -1.710759 36 1 0 -1.796834 -2.677948 -1.370255 37 1 0 -0.403909 -3.479695 -0.623577 38 1 0 -1.072266 1.245553 -1.315157 39 1 0 -2.815619 0.095746 -2.522172 40 1 0 -5.989073 -1.482709 0.934812 41 1 0 -5.210870 -0.286097 -3.121972 42 1 0 -3.535565 2.282914 2.315561 43 1 0 3.087329 -1.361028 3.197084 44 1 0 -2.680027 4.529065 -1.089382 45 1 0 5.080883 -0.791397 2.324026 46 1 0 3.135450 -0.244093 -1.469715 47 1 0 7.219367 -0.110051 1.337863 48 1 0 5.294612 0.443682 -2.474796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753075 4.678898 0.000000 4 O 4.610999 4.273457 6.297563 0.000000 5 N 5.075900 3.634011 6.201276 2.932834 0.000000 6 N 2.562361 5.336736 8.722131 3.130654 4.811936 7 N 5.930647 4.755769 6.548541 2.772489 1.351442 8 N 7.156461 5.002133 6.401254 4.786119 2.189802 9 N 9.352683 12.862717 15.805478 9.564835 11.111368 10 C 3.861506 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090215 6.369641 2.392956 3.841117 12 C 3.672577 2.969965 6.386108 2.407773 1.449835 13 C 5.017654 2.372190 4.139045 2.420112 2.919234 14 C 3.916182 4.081845 6.380761 2.822742 5.029233 15 C 1.749954 4.146141 7.839992 3.023755 4.306977 16 C 5.229511 1.352117 3.591937 3.738426 3.484739 17 C 6.259409 3.616210 3.612958 2.746971 3.659984 18 C 2.538000 6.260478 9.980078 4.400980 5.660127 19 C 6.536702 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661202 21 C 5.959258 3.843804 6.111063 4.205488 1.342025 22 C 1.711993 6.008944 10.154289 5.140496 5.872910 23 C 7.497790 3.590282 1.341047 4.994395 5.001190 24 C 3.979127 7.641556 11.141223 5.201013 6.619026 25 C 7.072781 5.396004 6.623943 4.017266 2.090255 26 C 4.702402 8.717185 12.437696 6.551345 7.703737 27 C 4.977179 8.087695 11.095686 4.948867 6.754399 28 C 6.077503 9.996692 13.545182 7.479536 8.732938 29 C 6.294682 9.450832 12.318410 6.117872 7.904522 30 C 6.767070 10.331968 13.496386 7.297649 8.827545 31 C 8.191641 11.723481 14.757415 8.524329 10.067832 32 H 2.767166 2.330545 6.076504 3.305045 4.107693 33 H 3.270972 3.895894 7.443247 2.596929 2.072904 34 H 3.416320 2.313921 6.347230 3.356059 2.059650 35 H 4.384983 4.944192 6.934358 2.537871 5.198581 36 H 4.784391 3.888616 5.443973 3.110527 5.176051 37 H 3.821423 4.585677 7.064959 3.851813 5.940625 38 H 5.208239 4.606877 6.390209 0.977354 2.436890 39 H 6.469717 4.494322 4.497744 2.325164 3.851438 40 H 6.938236 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453888 42 H 5.866795 3.475224 6.139350 4.881651 2.131617 43 H 2.446111 6.819359 11.113544 6.186070 6.699453 44 H 8.005941 6.396880 7.120181 4.610761 3.131548 45 H 4.433123 8.677433 12.667084 7.032759 7.909909 46 H 4.909747 7.483994 10.182906 4.049981 6.147772 47 H 6.775521 10.845034 14.532563 8.508623 9.613462 48 H 7.118558 9.938819 12.446163 6.288824 8.243897 6 7 8 9 10 6 N 0.000000 7 N 5.089234 0.000000 8 N 6.961701 2.254286 0.000000 9 N 7.613556 10.717803 12.704545 0.000000 10 C 3.235828 2.974534 4.501508 10.399041 0.000000 11 C 2.497226 4.452113 5.944579 10.053886 1.562112 12 C 3.588024 2.428959 3.609080 10.453665 1.547259 13 C 4.676167 3.424828 4.416694 11.841541 1.535095 14 C 3.026051 5.383573 7.029996 10.099488 2.553918 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525233 4.317762 4.702989 12.939806 2.577683 17 C 5.504729 3.703607 4.731820 12.237006 2.548759 18 C 1.377612 5.989432 7.754275 6.865815 4.444631 19 C 6.855704 5.240298 5.255670 14.236520 3.867899 20 C 6.839809 4.733161 5.278838 13.590116 3.844845 21 C 6.058166 2.198942 1.324472 12.296558 3.606685 22 C 2.315172 6.471034 7.940648 7.774610 4.816442 23 C 7.399810 5.388302 5.502407 14.509314 4.332995 24 C 2.454827 6.710414 8.605286 5.395752 5.557507 25 C 6.398183 1.323693 1.353545 11.752776 4.127464 26 C 3.746105 7.844100 9.620889 4.833157 6.830045 27 C 2.830775 6.578363 8.656289 4.833733 5.641982 28 C 4.880665 8.714311 10.557639 3.511189 7.934394 29 C 4.216429 7.589557 9.682871 3.511438 6.933417 30 C 5.073958 8.604886 10.590838 2.591975 7.984604 31 C 6.468517 9.740838 11.732105 1.163403 9.303506 32 H 3.329299 4.966680 6.102423 10.940452 2.143384 33 H 2.968755 2.734494 4.159891 9.481166 2.160951 34 H 4.073052 3.303544 3.919835 11.137702 2.194402 35 H 2.799420 5.293307 7.178512 9.319602 2.833969 36 H 4.064466 5.510484 6.986904 11.066646 2.768336 37 H 3.257074 6.387257 7.988584 10.134629 3.502392 38 H 3.793046 1.917695 4.052203 9.744858 1.934180 39 H 5.279634 3.545859 4.959913 11.538313 2.710563 40 H 7.586503 6.078248 5.814399 15.074216 4.730544 41 H 7.581765 5.306427 5.862081 14.000441 4.714285 42 H 6.411721 3.228129 2.153186 12.902608 4.016868 43 H 3.359291 7.332812 8.684252 7.746475 5.836369 44 H 7.099485 2.103222 2.150451 11.912696 4.961054 45 H 4.111196 8.214939 9.827220 5.633539 7.107910 46 H 2.449448 5.890382 8.050179 5.652385 4.881805 47 H 5.847229 9.636937 11.397934 3.494361 8.904530 48 H 4.844672 7.767421 9.924385 3.495017 7.272381 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910768 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815224 4.491029 17 C 3.574691 3.638351 1.397083 3.634876 4.922794 18 C 3.676229 4.457021 5.914970 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834902 5.829559 20 C 4.749090 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634311 6.129021 5.439163 22 C 3.914231 4.585992 6.197330 4.757838 2.438782 23 C 5.074092 5.089159 2.798008 5.178679 6.532381 24 C 4.942848 5.583422 7.054607 5.333728 3.585148 25 C 5.644441 3.478974 4.239382 6.575096 6.147343 26 C 6.174340 6.688996 8.337942 6.626009 4.732208 27 C 5.223898 5.877232 7.086956 5.359075 4.123815 28 C 7.366373 7.826535 9.445903 7.698089 5.979929 29 C 6.586788 7.142456 8.357160 6.633806 5.509512 30 C 7.548998 8.030378 9.460041 7.706633 6.310262 31 C 8.923411 9.354794 10.760571 9.011830 7.720642 32 H 1.094147 2.815002 2.634657 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150027 2.577803 34 H 2.768115 1.089819 2.828873 4.236817 3.133591 35 H 2.167495 4.190907 3.542921 1.090969 2.748222 36 H 2.172176 4.239831 2.696336 1.092975 3.443051 37 H 2.164168 4.703085 4.011772 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787254 3.751530 39 H 3.766808 3.870738 2.131099 3.653955 4.951714 40 H 5.147910 5.092850 3.427756 5.608216 6.468627 41 H 5.633717 5.711317 3.427793 5.397118 7.034027 42 H 5.103220 2.873557 3.943592 6.408212 5.626196 43 H 4.947976 5.465537 7.199425 5.796796 3.498554 44 H 6.490815 4.462021 5.036969 7.289510 6.982585 45 H 6.362580 6.835296 8.594915 6.947819 4.863973 46 H 4.570997 5.313957 6.256729 4.578251 3.716738 47 H 8.305869 8.710986 10.422554 8.681293 6.876334 48 H 7.049164 7.596797 8.616406 6.950416 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647967 6.826228 0.000000 19 C 1.385340 2.783679 8.007077 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782005 4.309077 6.827810 4.543882 4.997716 22 C 6.662685 7.301185 1.373790 8.015562 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925298 7.809833 1.470284 9.276094 9.178013 25 C 4.912314 4.342182 7.250781 5.585273 5.076633 26 C 9.127108 9.158254 2.511239 10.494065 10.524939 27 C 8.141668 7.607461 2.482774 9.440385 8.975653 28 C 10.326692 10.156566 3.780616 11.685564 11.535626 29 C 9.463147 8.776833 3.762802 10.745066 10.134849 30 C 10.483390 9.991467 4.273868 11.805620 11.364486 31 C 11.830085 11.210608 5.702421 13.137789 12.573779 32 H 2.737822 3.858827 4.307627 3.969754 4.826330 33 H 4.140020 4.492552 3.632074 5.471891 5.749143 34 H 2.893271 4.122075 4.798592 4.169403 5.116593 35 H 4.550977 3.846253 4.098334 5.569152 4.994351 36 H 3.348030 3.009739 5.347769 4.130028 3.849011 37 H 4.528142 4.636828 4.296959 5.490137 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620212 3.867717 2.148203 40 H 2.152983 3.867064 8.657364 1.083441 3.411882 41 H 3.843460 2.165800 8.929843 3.401653 1.084155 42 H 3.715217 4.803162 7.102713 4.405626 5.371473 43 H 7.581472 8.341004 2.220580 8.923397 9.593664 44 H 5.798615 4.892378 7.953327 6.368242 5.533438 45 H 9.240195 9.540822 2.745885 10.611495 10.883329 46 H 7.392156 6.661586 2.670899 8.643601 8.015178 47 H 11.250886 11.180213 4.655769 12.619484 12.558916 48 H 9.811406 8.868681 4.630109 11.037437 10.191876 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078037 8.854814 0.000000 24 C 7.823652 2.538608 9.812089 0.000000 25 C 2.091004 7.662906 5.632882 7.947058 0.000000 26 C 8.830087 3.025595 11.106151 1.403782 9.024601 27 C 8.033628 3.778126 9.784120 1.403217 7.808649 28 C 9.876295 4.409580 12.213754 2.425958 9.857699 29 C 9.168246 4.960033 11.019569 2.426841 8.752867 30 C 10.034898 5.219180 12.180256 2.803777 9.738317 31 C 11.263823 6.624105 13.452015 4.232348 10.818210 32 H 4.950262 4.211276 4.844386 5.688426 6.038170 33 H 3.198202 3.824866 6.132031 4.664036 3.871289 34 H 2.646796 4.614961 5.108078 6.065528 4.137734 35 H 6.410639 4.871333 5.727616 4.901472 6.527762 36 H 6.153620 5.781525 4.316179 6.398545 6.582318 37 H 7.009711 4.634095 5.932928 5.355588 7.593208 38 H 3.677138 5.671137 5.124485 5.635223 3.138936 39 H 4.687760 7.285964 3.372922 7.434889 4.276757 40 H 5.058220 8.515232 2.162735 9.990031 6.336397 41 H 5.779340 9.439990 2.145526 9.850675 5.539495 42 H 1.081145 6.945172 5.175797 8.213288 3.150622 43 H 7.614983 1.080595 9.826209 2.948836 8.471446 44 H 3.136752 8.480553 6.223361 8.508608 1.081491 45 H 8.948267 2.727843 11.342767 2.165836 9.368814 46 H 7.467881 4.044525 8.888564 2.147345 7.142505 47 H 10.706133 5.068219 13.198763 3.408811 10.746309 48 H 9.523224 5.902198 11.179723 3.409988 8.888115 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394518 33 H 5.708901 5.020650 6.821957 6.255300 7.063209 34 H 7.066279 6.558318 8.293734 7.864169 8.652228 35 H 6.255153 4.669608 7.192834 5.859442 7.028242 36 H 7.706675 6.350803 8.763924 7.593275 8.719435 37 H 6.541379 5.516088 7.632991 6.770961 7.737922 38 H 6.935027 5.329338 7.797757 6.404654 7.571101 39 H 8.812795 7.054098 9.703371 8.131140 9.404826 40 H 11.149473 10.262015 12.389706 11.594140 12.599199 41 H 11.223872 9.516802 12.161590 10.598437 11.881928 42 H 9.152451 8.580922 10.278446 9.771248 10.565904 43 H 2.917166 4.325205 4.254201 5.325419 5.300664 44 H 9.583571 8.222441 10.304553 9.046192 10.061726 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383015 3.251864 0.000000 34 H 10.015424 2.606349 1.778875 0.000000 35 H 8.269180 3.059450 4.266362 4.749417 0.000000 36 H 9.998142 2.496822 4.716717 4.527011 1.776029 37 H 9.045545 2.473856 4.854834 4.877627 1.774130 38 H 8.741000 4.034335 2.601022 3.460932 3.492716 39 H 10.555325 4.319349 4.530197 4.581149 3.546230 40 H 13.958050 4.494157 6.149628 4.650795 6.438167 41 H 13.028374 5.806310 6.602087 6.116051 5.556426 42 H 11.840647 4.914934 3.580308 2.546705 6.846369 43 H 6.634977 5.143113 4.667211 5.397809 5.926902 44 H 11.045076 6.969109 4.766342 5.189957 7.122297 45 H 4.580832 6.844877 5.867817 7.052005 6.736333 46 H 4.596554 5.573830 4.583515 6.086264 3.783231 47 H 2.676188 8.956407 7.685639 9.113513 8.221659 48 H 2.676179 8.048934 6.776346 8.410624 6.060044 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990224 4.822131 0.000000 39 H 3.171469 4.712196 2.412099 0.000000 40 H 4.931206 6.132747 6.056465 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420169 7.187034 4.508444 5.357769 4.701710 43 H 6.815418 5.592401 6.667594 8.347269 9.354879 44 H 7.266357 8.338940 3.662966 4.661071 7.154618 45 H 8.031798 6.782201 7.433307 9.307385 11.178182 46 H 5.500997 4.869511 4.466297 6.052965 9.516976 47 H 9.758067 8.562481 8.810638 10.753752 13.285689 48 H 7.826441 7.161916 6.521111 8.117829 11.943950 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485516 7.610396 0.000000 44 H 5.807096 4.167826 9.291361 0.000000 45 H 11.654801 9.148477 2.249659 10.009515 0.000000 46 H 8.508394 8.075675 4.798841 7.533091 4.298456 47 H 13.207267 11.061227 4.700573 11.198702 2.451503 48 H 10.550666 10.212851 6.348173 9.066675 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478951 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741281 0.0622981 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3005816889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2835 2644. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3389 677. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000533 -0.000003094 -0.000002154 2 9 0.000000300 -0.000002314 -0.000000776 3 9 -0.000000194 0.000001412 -0.000000221 4 8 -0.000000219 0.000001500 0.000000602 5 7 0.000000005 -0.000000955 0.000002903 6 7 0.000000123 -0.000000191 -0.000001483 7 7 -0.000000239 0.000000253 0.000003864 8 7 -0.000000151 -0.000001027 0.000005296 9 7 -0.000000255 0.000002449 -0.000000036 10 6 -0.000000064 0.000000073 0.000000126 11 6 0.000000067 -0.000000352 -0.000001727 12 6 0.000000078 -0.000001279 0.000001318 13 6 -0.000000094 0.000000404 -0.000000047 14 6 -0.000000027 0.000001082 -0.000002866 15 6 0.000000088 -0.000001146 -0.000001548 16 6 0.000000140 -0.000000763 -0.000000457 17 6 -0.000000180 0.000001976 0.000000438 18 6 0.000000198 -0.000001229 -0.000001294 19 6 0.000000113 -0.000000480 -0.000000461 20 6 -0.000000298 0.000002349 0.000000252 21 6 0.000000213 -0.000002020 0.000003819 22 6 0.000000396 -0.000002841 -0.000001848 23 6 -0.000000120 0.000001101 -0.000000143 24 6 0.000000121 -0.000000445 -0.000001132 25 6 -0.000000153 0.000000240 0.000005071 26 6 0.000000291 -0.000001347 -0.000001280 27 6 -0.000000105 0.000001249 -0.000000815 28 6 0.000000110 -0.000000589 -0.000001122 29 6 -0.000000072 0.000001995 -0.000000395 30 6 -0.000000019 0.000001075 -0.000000576 31 6 -0.000000448 0.000001731 -0.000000160 32 1 0.000000258 -0.000001354 -0.000002127 33 1 0.000000116 -0.000001503 0.000001437 34 1 0.000000285 -0.000002504 0.000000868 35 1 -0.000000154 0.000002073 -0.000002444 36 1 -0.000000071 0.000001580 -0.000002906 37 1 0.000000072 0.000000716 -0.000004098 38 1 -0.000000235 0.000001533 0.000001791 39 1 -0.000000387 0.000002936 0.000000645 40 1 0.000000196 -0.000001452 -0.000000827 41 1 -0.000000456 0.000003570 0.000000522 42 1 0.000000224 -0.000003021 0.000003447 43 1 0.000000512 -0.000003808 -0.000002051 44 1 -0.000000384 0.000001221 0.000006057 45 1 0.000000368 -0.000002665 -0.000001609 46 1 -0.000000237 0.000001941 -0.000000653 47 1 0.000000167 -0.000001353 -0.000001098 48 1 -0.000000410 0.000003275 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000035 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= -5.46D-12 DEPred=-4.04D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.74857286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30956 0.69044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 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A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 -0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94720 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 -0.00000 0.00000 1.89933 A34 1.89617 0.00000 -0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 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D25 -3.14030 0.00000 -0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 -0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92420 0.00000 -0.00000 0.00001 0.00000 -0.92419 D31 1.24685 0.00000 -0.00000 0.00001 0.00000 1.24686 D32 -2.98857 0.00000 -0.00000 0.00001 0.00000 -2.98856 D33 -2.99431 0.00000 -0.00000 0.00000 0.00000 -2.99430 D34 -0.82326 0.00000 -0.00000 0.00001 0.00000 -0.82325 D35 1.22451 0.00000 -0.00000 0.00000 0.00000 1.22451 D36 1.17201 0.00000 -0.00000 0.00000 0.00000 1.17201 D37 -2.94013 -0.00000 -0.00000 0.00000 0.00000 -2.94013 D38 -0.89237 0.00000 -0.00000 0.00000 0.00000 -0.89236 D39 1.15754 -0.00000 -0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 0.00000 -0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 0.00000 -0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 -0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 -0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 -0.00000 -0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 -0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 -0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 -0.00000 -0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 -0.00000 0.00000 0.00000 -3.09928 D49 0.04731 0.00000 -0.00000 0.00000 0.00000 0.04731 D50 1.12370 0.00000 -0.00000 0.00000 0.00000 1.12370 D51 -2.01290 0.00000 -0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 -0.00000 -0.00000 0.00000 0.00000 -0.98915 D53 2.15744 -0.00000 -0.00000 0.00000 0.00000 2.15745 D54 1.12784 0.00000 -0.00000 0.00000 0.00000 1.12784 D55 -0.97540 0.00000 -0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 0.00000 -0.00000 0.00000 0.00000 -3.06328 D57 -1.07246 -0.00000 -0.00000 0.00000 0.00000 -1.07246 D58 3.10748 -0.00000 -0.00000 0.00000 0.00000 3.10748 D59 1.01961 -0.00000 -0.00000 0.00000 0.00000 1.01961 D60 -3.11781 0.00000 -0.00000 0.00000 0.00000 -3.11781 D61 1.06214 0.00000 -0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92769 0.00000 0.00000 0.00001 0.00001 1.92769 D64 -1.24524 0.00000 0.00000 0.00001 0.00001 -1.24523 D65 -2.17225 0.00000 0.00000 0.00001 0.00001 -2.17224 D66 0.93801 0.00000 0.00000 0.00001 0.00001 0.93802 D67 -0.11003 0.00000 0.00000 0.00001 0.00001 -0.11002 D68 3.00023 0.00000 0.00000 0.00001 0.00001 3.00024 D69 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 -0.00000 0.00000 0.00000 0.00789 D75 0.00425 -0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 -0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D87 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 -0.00000 0.00000 -0.00177 D89 -3.11821 0.00000 0.00002 -0.00000 0.00001 -3.11819 D90 0.02373 0.00000 0.00002 -0.00000 0.00001 0.02375 D91 0.02247 0.00000 0.00002 -0.00000 0.00002 0.02249 D92 -3.11878 0.00000 0.00002 -0.00000 0.00002 -3.11876 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 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 0.000018 0.000004 NO Predicted change in Energy=-7.630950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714509 2.562695 2 9 0 -3.569187 -1.142770 1.731904 3 9 0 -7.010343 -1.112179 -1.438205 4 8 0 -0.873560 0.290278 -1.258480 5 7 0 -2.130718 2.040709 0.730756 6 7 0 1.550277 -1.017722 0.229856 7 7 0 -1.823382 2.743143 -0.382134 8 7 0 -3.484789 3.761553 0.751168 9 7 0 8.660968 0.929655 -1.670678 10 6 0 -1.561304 -0.209812 -0.138801 11 6 0 -0.886713 -1.562263 0.256168 12 6 0 -1.438147 0.801590 1.025633 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805308 -2.513691 -0.940745 15 6 0 0.478424 -1.383334 0.866202 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519364 -0.242476 -1.770090 18 6 0 2.652169 -0.968556 1.055223 19 6 0 -5.304170 -1.134886 0.170772 20 6 0 -4.851003 -0.456600 -2.113593 21 6 0 -3.122150 2.659639 1.390314 22 6 0 2.404217 -1.316036 2.361010 23 6 0 -5.722417 -0.899781 -1.130731 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665706 3.762726 -0.326415 26 6 0 5.113804 -0.522451 1.273541 27 6 0 4.033873 -0.212336 -0.863941 28 6 0 6.325760 -0.139188 0.723653 29 6 0 5.240882 0.172555 -1.425726 30 6 0 6.396822 0.211569 -0.633213 31 6 0 7.644697 0.607330 -1.205052 32 1 0 -1.527029 -2.012007 1.020946 33 1 0 -0.380156 1.026614 1.182504 34 1 0 -1.859326 0.401274 1.947620 35 1 0 -0.152184 -2.100504 -1.710758 36 1 0 -1.796838 -2.677955 -1.370255 37 1 0 -0.403917 -3.479706 -0.623573 38 1 0 -1.072265 1.245540 -1.315170 39 1 0 -2.815624 0.095731 -2.522175 40 1 0 -5.989073 -1.482693 0.934828 41 1 0 -5.210878 -0.286107 -3.121965 42 1 0 -3.535541 2.282931 2.315556 43 1 0 3.087328 -1.361048 3.197083 44 1 0 -2.680013 4.529058 -1.089405 45 1 0 5.080887 -0.791440 2.324019 46 1 0 3.135438 -0.244052 -1.469702 47 1 0 7.219368 -0.110077 1.337861 48 1 0 5.294598 0.443738 -2.474778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611007 4.273457 6.297563 0.000000 5 N 5.075910 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336731 8.722131 3.130654 4.811925 7 N 5.930659 4.755767 6.548540 2.772488 1.351442 8 N 7.156470 5.002135 6.401262 4.786121 2.189802 9 N 9.352683 12.862706 15.805478 9.564828 11.111337 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822739 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260472 9.980078 4.400983 5.660120 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140503 5.872912 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641548 11.141223 5.201013 6.619011 25 C 7.072792 5.396003 6.623945 4.017265 2.090255 26 C 4.702402 8.717180 12.437697 6.551351 7.703733 27 C 4.977178 8.087685 11.095684 4.948857 6.754365 28 C 6.077503 9.996685 13.545183 7.479539 8.732927 29 C 6.294682 9.450821 12.318409 6.117861 7.904486 30 C 6.767069 10.331958 13.496385 7.297645 8.827520 31 C 8.191640 11.723471 14.757415 8.524323 10.067803 32 H 2.767165 2.330546 6.076501 3.305045 4.107695 33 H 3.270984 3.895893 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944197 6.934365 2.537869 5.198580 36 H 4.784388 3.888625 5.443979 3.110522 5.176052 37 H 3.821415 4.585682 7.064961 3.851811 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866801 3.475228 6.139361 4.881654 2.131617 43 H 2.446111 6.819354 11.113541 6.186077 6.699456 44 H 8.005952 6.396878 7.120181 4.610760 3.131548 45 H 4.433123 8.677431 12.667086 7.032770 7.909918 46 H 4.909747 7.483981 10.182904 4.049962 6.147727 47 H 6.775521 10.845029 14.532565 8.508628 9.613457 48 H 7.118558 9.938806 12.446161 6.288808 8.243851 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613556 10.717774 12.704503 0.000000 10 C 3.235825 2.974532 4.501509 10.399032 0.000000 11 C 2.497227 4.452111 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453642 1.547259 13 C 4.676166 3.424826 4.416698 11.841535 1.535095 14 C 3.026055 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317760 4.702992 12.939799 2.577683 17 C 5.504730 3.703606 4.731827 12.237004 2.548759 18 C 1.377612 5.989429 7.754265 6.865815 4.444630 19 C 6.855703 5.240296 5.255675 14.236514 3.867899 20 C 6.839810 4.733160 5.278846 13.590116 3.844845 21 C 6.058154 2.198942 1.324473 12.296520 3.606687 22 C 2.315172 6.471040 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502414 14.509313 4.332995 24 C 2.454827 6.710402 8.605267 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752739 4.127464 26 C 3.746105 7.844101 9.620882 4.833157 6.830045 27 C 2.830775 6.578330 8.656250 4.833733 5.641971 28 C 4.880665 8.714304 10.557623 3.511189 7.934392 29 C 4.216428 7.589521 9.682825 3.511438 6.933405 30 C 5.073957 8.604863 10.590805 2.591975 7.984596 31 C 6.468517 9.740811 11.732067 1.163403 9.303497 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481138 2.160950 34 H 4.073041 3.303543 3.919835 11.137678 2.194402 35 H 2.799424 5.293304 7.178513 9.319610 2.833969 36 H 4.064469 5.510480 6.986907 11.066654 2.768336 37 H 3.257081 6.387255 7.988586 10.134645 3.502392 38 H 3.793044 1.917694 4.052204 9.744844 1.934180 39 H 5.279635 3.545859 4.959920 11.538312 2.710562 40 H 7.586501 6.078246 5.814403 15.074210 4.730544 41 H 7.581767 5.306427 5.862090 14.000444 4.714285 42 H 6.411708 3.228129 2.153186 12.902567 4.016871 43 H 3.359291 7.332820 8.684254 7.746475 5.836372 44 H 7.099477 2.103222 2.150451 11.912658 4.961053 45 H 4.111195 8.214954 9.827228 5.633539 7.107916 46 H 2.449448 5.890334 8.050128 5.652385 4.881788 47 H 5.847229 9.636938 11.397926 3.494361 8.904531 48 H 4.844672 7.767371 9.924327 3.495017 7.272365 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914970 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583409 7.054605 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688992 8.337942 6.626009 4.732209 27 C 5.223899 5.877205 7.086948 5.359086 4.123815 28 C 7.366373 7.826526 9.445902 7.698091 5.979929 29 C 6.586788 7.142428 8.357152 6.633817 5.509512 30 C 7.548998 8.030358 9.460036 7.706640 6.310262 31 C 8.923411 9.354772 10.760566 9.011838 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626192 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835302 8.594919 6.947814 4.863973 46 H 4.570997 5.313921 6.256718 4.578268 3.716737 47 H 8.305869 8.710981 10.422555 8.681292 6.876334 48 H 7.049164 7.596762 8.616395 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827799 4.543888 4.997724 22 C 6.662683 7.301187 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809833 1.470284 9.276091 9.178014 25 C 4.912314 4.342184 7.250775 5.585274 5.076636 26 C 9.127106 9.158257 2.511239 10.494063 10.524942 27 C 8.141660 7.607457 2.482774 9.440380 8.975651 28 C 10.326688 10.156568 3.780616 11.685561 11.535629 29 C 9.463139 8.776830 3.762802 10.745060 10.134848 30 C 10.483383 9.991466 4.273868 11.805615 11.364487 31 C 11.830078 11.210607 5.702421 13.137784 12.573779 32 H 2.737821 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169403 5.116594 35 H 4.550983 3.846257 4.098335 5.569158 4.994357 36 H 3.348037 3.009738 5.347771 4.130036 3.849012 37 H 4.528145 4.636828 4.296963 5.490140 5.579955 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803170 7.102700 4.405635 5.371483 43 H 7.581469 8.341006 2.220580 8.923393 9.593665 44 H 5.798614 4.892379 7.953323 6.368242 5.533439 45 H 9.240196 9.540828 2.745885 10.611495 10.883334 46 H 7.392146 6.661579 2.670899 8.643594 8.015174 47 H 11.250884 11.180217 4.655768 12.619482 12.558920 48 H 9.811396 8.868675 4.630110 11.037430 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823633 2.538608 9.812089 0.000000 25 C 2.091004 7.662910 5.632883 7.947044 0.000000 26 C 8.830079 3.025595 11.106151 1.403782 9.024599 27 C 8.033591 3.778126 9.784118 1.403217 7.808612 28 C 9.876278 4.409581 12.213755 2.425957 9.857689 29 C 9.168204 4.960033 11.019567 2.426841 8.752825 30 C 10.034867 5.219180 12.180254 2.803777 9.738289 31 C 11.263787 6.624105 13.452013 4.232348 10.818176 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664020 3.871289 34 H 2.646796 4.614959 5.108078 6.065513 4.137734 35 H 6.410641 4.871331 5.727623 4.901476 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009714 4.634093 5.932931 5.355596 7.593208 38 H 3.677139 5.671145 5.124484 5.635220 3.138936 39 H 4.687766 7.285967 3.372922 7.434892 4.276761 40 H 5.058225 8.515227 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945167 5.175807 8.213267 3.150622 43 H 7.614983 1.080595 9.826207 2.948836 8.471452 44 H 3.136752 8.480559 6.223361 8.508596 1.081491 45 H 8.948272 2.727843 11.342769 2.165836 9.368828 46 H 7.467833 4.044525 8.888559 2.147345 7.142454 47 H 10.706124 5.068219 13.198764 3.408811 10.746307 48 H 9.523172 5.902198 11.179719 3.409988 8.888058 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708896 5.020617 6.821946 6.255266 7.063184 34 H 7.066272 6.558292 8.293722 7.864142 8.652207 35 H 6.255152 4.669620 7.192835 5.859454 7.028248 36 H 7.706675 6.350813 8.763925 7.593286 8.719441 37 H 6.541379 5.516109 7.632995 6.770983 7.737936 38 H 6.935032 5.329320 7.797758 6.404634 7.571091 39 H 8.812800 7.054095 9.703375 8.131137 9.404827 40 H 11.149470 10.262009 12.389702 11.594134 12.599194 41 H 11.223876 9.516803 12.161594 10.598438 11.881931 42 H 9.152439 8.580885 10.278427 9.771206 10.565871 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583572 8.222404 10.304545 9.046149 10.061698 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382988 3.251867 0.000000 34 H 10.015401 2.606352 1.778875 0.000000 35 H 8.269188 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473855 4.854832 4.877628 1.774130 38 H 8.740987 4.034335 2.601023 3.460933 3.492714 39 H 10.555325 4.319345 4.530198 4.581150 3.546232 40 H 13.958044 4.494155 6.149628 4.650795 6.438174 41 H 13.028377 5.806306 6.602088 6.116052 5.556431 42 H 11.840610 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397807 5.926899 44 H 11.045042 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867825 7.052007 6.736327 46 H 4.596554 5.573831 4.583470 6.086231 3.783250 47 H 2.676188 8.956407 7.685634 9.113505 8.221658 48 H 2.676179 8.048935 6.776303 8.410591 6.060060 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412099 0.000000 40 H 4.931216 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187039 4.508446 5.357776 4.701719 43 H 6.815416 5.592397 6.667604 8.347273 9.354874 44 H 7.266355 8.338939 3.662966 4.661074 7.154617 45 H 8.031793 6.782193 7.433321 9.307393 11.178180 46 H 5.501011 4.869540 4.466266 6.052958 9.516970 47 H 9.758067 8.562482 8.810644 10.753758 13.285685 48 H 7.826455 7.161944 6.521082 8.117823 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807098 4.167826 9.291369 0.000000 45 H 11.654807 9.148478 2.249660 10.009532 0.000000 46 H 8.508392 8.075629 4.798841 7.533040 4.298456 47 H 13.207273 11.061213 4.700573 11.198702 2.451503 48 H 10.550665 10.212800 6.348173 9.066615 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008840376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000452 -0.000003145 -0.000002049 2 9 0.000000316 -0.000002328 -0.000000746 3 9 -0.000000158 0.000001421 -0.000000220 4 8 -0.000000180 0.000001484 0.000000606 5 7 -0.000000007 -0.000001013 0.000002912 6 7 0.000000056 -0.000000210 -0.000001383 7 7 -0.000000220 0.000000387 0.000003794 8 7 -0.000000096 -0.000001119 0.000005254 9 7 -0.000000260 0.000002438 -0.000000034 10 6 -0.000000021 0.000000102 0.000000080 11 6 0.000000128 -0.000000406 -0.000001657 12 6 0.000000113 -0.000001369 0.000001316 13 6 -0.000000036 0.000000405 0.000000053 14 6 -0.000000018 0.000001115 -0.000002845 15 6 0.000000218 -0.000001064 -0.000001677 16 6 0.000000122 -0.000000754 -0.000000459 17 6 -0.000000270 0.000001991 0.000000314 18 6 0.000000248 -0.000001202 -0.000001500 19 6 0.000000052 -0.000000489 -0.000000499 20 6 -0.000000264 0.000002358 0.000000255 21 6 0.000000102 -0.000001925 0.000003888 22 6 0.000000337 -0.000002818 -0.000001871 23 6 -0.000000145 0.000001080 -0.000000115 24 6 0.000000071 -0.000000439 -0.000001220 25 6 -0.000000170 0.000000284 0.000005061 26 6 0.000000203 -0.000001351 -0.000001264 27 6 -0.000000119 0.000001218 -0.000000717 28 6 0.000000145 -0.000000611 -0.000001009 29 6 -0.000000233 0.000001972 -0.000000445 30 6 -0.000000082 0.000001057 -0.000000571 31 6 -0.000000262 0.000001799 -0.000000245 32 1 0.000000240 -0.000001347 -0.000002134 33 1 0.000000131 -0.000001504 0.000001434 34 1 0.000000276 -0.000002505 0.000000872 35 1 -0.000000159 0.000002062 -0.000002443 36 1 -0.000000080 0.000001574 -0.000002911 37 1 0.000000069 0.000000724 -0.000004100 38 1 -0.000000262 0.000001522 0.000001829 39 1 -0.000000387 0.000002948 0.000000645 40 1 0.000000209 -0.000001452 -0.000000822 41 1 -0.000000450 0.000003568 0.000000534 42 1 0.000000238 -0.000003032 0.000003433 43 1 0.000000541 -0.000003814 -0.000001996 44 1 -0.000000378 0.000001186 0.000006088 45 1 0.000000382 -0.000002641 -0.000001605 46 1 -0.000000200 0.000001921 -0.000000641 47 1 0.000000199 -0.000001333 -0.000001080 48 1 -0.000000391 0.000003255 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 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= 0.00D+00 DEPred=-7.63D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.06339227D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82587 0.17413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 0.00000 -0.00000 0.00000 0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 -0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 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 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.960151D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714503 2.562697 2 9 0 -3.569188 -1.142773 1.731902 3 9 0 -7.010341 -1.112181 -1.438211 4 8 0 -0.873559 0.290282 -1.258477 5 7 0 -2.130721 2.040709 0.730760 6 7 0 1.550278 -1.017721 0.229856 7 7 0 -1.823383 2.743146 -0.382129 8 7 0 -3.484796 3.761551 0.751171 9 7 0 8.660970 0.929646 -1.670683 10 6 0 -1.561304 -0.209811 -0.138799 11 6 0 -0.886713 -1.562261 0.256170 12 6 0 -1.438150 0.801591 1.025636 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805307 -2.513689 -0.940744 15 6 0 0.478425 -1.383332 0.866203 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519362 -0.242473 -1.770090 18 6 0 2.652169 -0.968553 1.055223 19 6 0 -5.304169 -1.134889 0.170768 20 6 0 -4.851001 -0.456599 -2.113595 21 6 0 -3.122157 2.659637 1.390316 22 6 0 2.404218 -1.316031 2.361010 23 6 0 -5.722415 -0.899782 -1.130735 24 6 0 3.948879 -0.565542 0.491433 25 6 0 -2.665710 3.762726 -0.326411 26 6 0 5.113805 -0.522447 1.273541 27 6 0 4.033875 -0.212342 -0.863943 28 6 0 6.325760 -0.139187 0.723652 29 6 0 5.240883 0.172547 -1.425729 30 6 0 6.396824 0.211564 -0.633216 31 6 0 7.644699 0.607323 -1.205056 32 1 0 -1.527028 -2.012006 1.020947 33 1 0 -0.380159 1.026616 1.182509 34 1 0 -1.859329 0.401273 1.947622 35 1 0 -0.152184 -2.100501 -1.710757 36 1 0 -1.796837 -2.677954 -1.370253 37 1 0 -0.403915 -3.479703 -0.623572 38 1 0 -1.072264 1.245543 -1.315166 39 1 0 -2.815622 0.095735 -2.522174 40 1 0 -5.989073 -1.482698 0.934822 41 1 0 -5.210875 -0.286104 -3.121968 42 1 0 -3.535549 2.282926 2.315557 43 1 0 3.087329 -1.361042 3.197084 44 1 0 -2.680016 4.529060 -1.089399 45 1 0 5.080887 -0.791432 2.324020 46 1 0 3.135440 -0.244060 -1.469705 47 1 0 7.219369 -0.110073 1.337860 48 1 0 5.294600 0.443726 -2.474782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075907 3.634010 6.201277 2.932833 0.000000 6 N 2.562360 5.336733 8.722131 3.130653 4.811928 7 N 5.930656 4.755768 6.548541 2.772489 1.351442 8 N 7.156468 5.002134 6.401259 4.786120 2.189802 9 N 9.352683 12.862709 15.805477 9.564829 11.111345 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672583 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420112 2.919234 14 C 3.916178 4.081848 6.380764 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400981 5.660122 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959264 3.843806 6.111068 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140501 5.872912 23 C 7.497789 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641551 11.141223 5.201012 6.619015 25 C 7.072789 5.396003 6.623945 4.017266 2.090255 26 C 4.702402 8.717183 12.437697 6.551349 7.703736 27 C 4.977179 8.087687 11.095684 4.948858 6.754373 28 C 6.077503 9.996688 13.545183 7.479537 8.732931 29 C 6.294682 9.450824 12.318408 6.117863 7.904494 30 C 6.767070 10.331961 13.496385 7.297645 8.827527 31 C 8.191640 11.723473 14.757414 8.524324 10.067811 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416325 2.313921 6.347230 3.356059 2.059650 35 H 4.384980 4.944195 6.934363 2.537870 5.198580 36 H 4.784389 3.888622 5.443977 3.110524 5.176051 37 H 3.821417 4.585680 7.064961 3.851812 5.940625 38 H 5.208246 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453889 42 H 5.866800 3.475226 6.139357 4.881653 2.131617 43 H 2.446111 6.819356 11.113542 6.186075 6.699456 44 H 8.005949 6.396879 7.120182 4.610761 3.131548 45 H 4.433123 8.677433 12.667086 7.032767 7.909917 46 H 4.909747 7.483984 10.182903 4.049965 6.147737 47 H 6.775521 10.845031 14.532564 8.508627 9.613460 48 H 7.118558 9.938809 12.446160 6.288810 8.243861 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613556 10.717781 12.704515 0.000000 10 C 3.235825 2.974533 4.501509 10.399034 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609080 10.453648 1.547259 13 C 4.676166 3.424827 4.416697 11.841536 1.535095 14 C 3.026054 5.383571 7.029997 10.099494 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702991 12.939800 2.577683 17 C 5.504729 3.703607 4.731824 12.237003 2.548759 18 C 1.377612 5.989429 7.754268 6.865815 4.444630 19 C 6.855703 5.240297 5.255673 14.236515 3.867899 20 C 6.839809 4.733160 5.278843 13.590114 3.844845 21 C 6.058157 2.198942 1.324473 12.296530 3.606686 22 C 2.315172 6.471038 7.940648 7.774610 4.816444 23 C 7.399810 5.388301 5.502412 14.509312 4.332995 24 C 2.454827 6.710405 8.605273 5.395751 5.557504 25 C 6.398176 1.323693 1.353545 11.752748 4.127464 26 C 3.746105 7.844101 9.620886 4.833157 6.830046 27 C 2.830775 6.578337 8.656259 4.833733 5.641973 28 C 4.880665 8.714306 10.557629 3.511189 7.934393 29 C 4.216428 7.589529 9.682836 3.511438 6.933407 30 C 5.073957 8.604868 10.590814 2.591975 7.984598 31 C 6.468517 9.740818 11.732077 1.163403 9.303499 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734495 4.159891 9.481146 2.160950 34 H 4.073044 3.303544 3.919835 11.137684 2.194402 35 H 2.799423 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986906 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134640 3.502392 38 H 3.793044 1.917694 4.052203 9.744846 1.934180 39 H 5.279634 3.545859 4.959918 11.538311 2.710563 40 H 7.586501 6.078247 5.814402 15.074211 4.730544 41 H 7.581765 5.306427 5.862087 14.000441 4.714285 42 H 6.411712 3.228129 2.153186 12.902579 4.016870 43 H 3.359291 7.332817 8.684254 7.746475 5.836371 44 H 7.099479 2.103222 2.150451 11.912667 4.961054 45 H 4.111196 8.214951 9.827229 5.633539 7.107915 46 H 2.449448 5.890344 8.050139 5.652385 4.881791 47 H 5.847229 9.636938 11.397930 3.494361 8.904531 48 H 4.844671 7.767382 9.924340 3.495017 7.272368 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804723 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583413 7.054605 5.333731 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688994 8.337942 6.626008 4.732208 27 C 5.223898 5.877212 7.086949 5.359084 4.123815 28 C 7.366373 7.826529 9.445902 7.698090 5.979929 29 C 6.586788 7.142434 8.357153 6.633814 5.509512 30 C 7.548998 8.030363 9.460037 7.706638 6.310262 31 C 8.923411 9.354778 10.760566 9.011836 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092850 3.427756 5.608219 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626193 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835302 8.594918 6.947815 4.863973 46 H 4.570997 5.313929 6.256719 4.578264 3.716737 47 H 8.305869 8.710984 10.422555 8.681291 6.876334 48 H 7.049164 7.596770 8.616397 6.950427 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309081 6.827803 4.543886 4.997721 22 C 6.662684 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809833 1.470284 9.276092 9.178013 25 C 4.912315 4.342184 7.250777 5.585274 5.076636 26 C 9.127107 9.158256 2.511239 10.494064 10.524941 27 C 8.141661 7.607457 2.482774 9.440380 8.975651 28 C 10.326689 10.156567 3.780616 11.685562 11.535628 29 C 9.463141 8.776829 3.762802 10.745060 10.134846 30 C 10.483385 9.991465 4.273868 11.805616 11.364485 31 C 11.830080 11.210606 5.702421 13.137784 12.573778 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122076 4.798585 4.169404 5.116593 35 H 4.550981 3.846255 4.098335 5.569156 4.994355 36 H 3.348034 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715222 4.803167 7.102705 4.405632 5.371480 43 H 7.581470 8.341006 2.220580 8.923395 9.593665 44 H 5.798615 4.892379 7.953324 6.368243 5.533439 45 H 9.240197 9.540827 2.745885 10.611496 10.883333 46 H 7.392147 6.661579 2.670899 8.643595 8.015174 47 H 11.250885 11.180216 4.655769 12.619483 12.558919 48 H 9.811398 8.868675 4.630109 11.037430 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078041 8.854813 0.000000 24 C 7.823638 2.538608 9.812088 0.000000 25 C 2.091004 7.662909 5.632883 7.947047 0.000000 26 C 8.830083 3.025596 11.106151 1.403782 9.024600 27 C 8.033600 3.778126 9.784117 1.403217 7.808620 28 C 9.876284 4.409581 12.213754 2.425957 9.857692 29 C 9.168215 4.960033 11.019566 2.426841 8.752834 30 C 10.034876 5.219180 12.180254 2.803777 9.738296 31 C 11.263797 6.624105 13.452012 4.232348 10.818185 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824868 6.132031 4.664025 3.871289 34 H 2.646796 4.614960 5.108078 6.065518 4.137734 35 H 6.410640 4.871331 5.727620 4.901474 6.527761 36 H 6.153624 5.781524 4.316182 6.398548 6.582318 37 H 7.009713 4.634093 5.932930 5.355593 7.593208 38 H 3.677139 5.671142 5.124485 5.635220 3.138936 39 H 4.687764 7.285966 3.372922 7.434890 4.276760 40 H 5.058223 8.515229 2.162735 9.990028 6.336397 41 H 5.779345 9.439991 2.145526 9.850677 5.539498 42 H 1.081145 6.945170 5.175803 8.213273 3.150622 43 H 7.614984 1.080595 9.826208 2.948836 8.471450 44 H 3.136753 8.480557 6.223362 8.508599 1.081491 45 H 8.948274 2.727843 11.342769 2.165836 9.368826 46 H 7.467844 4.044525 8.888559 2.147345 7.142465 47 H 10.706129 5.068220 13.198764 3.408811 10.746309 48 H 9.523184 5.902198 11.179719 3.409988 8.888070 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708899 5.020625 6.821950 6.255274 7.063191 34 H 7.066275 6.558299 8.293726 7.864149 8.652213 35 H 6.255152 4.669617 7.192834 5.859451 7.028246 36 H 7.706674 6.350810 8.763924 7.593283 8.719439 37 H 6.541378 5.516104 7.632993 6.770977 7.737932 38 H 6.935030 5.329323 7.797757 6.404637 7.571093 39 H 8.812799 7.054095 9.703373 8.131136 9.404826 40 H 11.149472 10.262010 12.389703 11.594135 12.599195 41 H 11.223875 9.516801 12.161592 10.598436 11.881929 42 H 9.152444 8.580895 10.278434 9.771217 10.565880 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583572 8.222411 10.304547 9.046158 10.061705 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382996 3.251866 0.000000 34 H 10.015408 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045556 2.473856 4.854833 4.877627 1.774130 38 H 8.740989 4.034335 2.601022 3.460932 3.492715 39 H 10.555323 4.319347 4.530198 4.581150 3.546232 40 H 13.958045 4.494156 6.149628 4.650795 6.438172 41 H 13.028374 5.806308 6.602088 6.116052 5.556429 42 H 11.840620 4.914937 3.580307 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397808 5.926899 44 H 11.045050 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867825 7.052008 6.736328 46 H 4.596554 5.573830 4.583480 6.086239 3.783246 47 H 2.676188 8.956407 7.685637 9.113509 8.221657 48 H 2.676179 8.048934 6.776314 8.410599 6.060056 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990222 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931212 6.132750 6.056464 4.951067 0.000000 41 H 4.521626 6.288714 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508445 5.357773 4.701716 43 H 6.815416 5.592398 6.667600 8.347271 9.354876 44 H 7.266356 8.338940 3.662966 4.661073 7.154618 45 H 8.031793 6.782193 7.433317 9.307391 11.178181 46 H 5.501008 4.869534 4.466271 6.052958 9.516970 47 H 9.758066 8.562480 8.810642 10.753756 13.285687 48 H 7.826452 7.161937 6.521087 8.117823 11.943944 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807098 4.167826 9.291367 0.000000 45 H 11.654805 9.148481 2.249660 10.009529 0.000000 46 H 8.508391 8.075640 4.798841 7.533050 4.298456 47 H 13.207271 11.061220 4.700573 11.198703 2.451503 48 H 10.550663 10.212812 6.348173 9.066628 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008343793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2517 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000462 -0.000003154 -0.000002120 2 9 0.000000312 -0.000002320 -0.000000735 3 9 -0.000000170 0.000001416 -0.000000220 4 8 -0.000000209 0.000001492 0.000000592 5 7 -0.000000049 -0.000000983 0.000002983 6 7 0.000000062 -0.000000248 -0.000001363 7 7 -0.000000166 0.000000325 0.000003755 8 7 -0.000000083 -0.000001116 0.000005318 9 7 -0.000000284 0.000002439 -0.000000024 10 6 -0.000000036 0.000000051 0.000000127 11 6 0.000000086 -0.000000368 -0.000001674 12 6 0.000000109 -0.000001365 0.000001311 13 6 -0.000000065 0.000000415 -0.000000009 14 6 -0.000000024 0.000001097 -0.000002854 15 6 0.000000189 -0.000001059 -0.000001655 16 6 0.000000114 -0.000000759 -0.000000497 17 6 -0.000000214 0.000001981 0.000000388 18 6 0.000000210 -0.000001189 -0.000001485 19 6 0.000000087 -0.000000481 -0.000000479 20 6 -0.000000283 0.000002352 0.000000254 21 6 0.000000129 -0.000001919 0.000003833 22 6 0.000000399 -0.000002822 -0.000001816 23 6 -0.000000140 0.000001094 -0.000000118 24 6 0.000000096 -0.000000434 -0.000001216 25 6 -0.000000216 0.000000260 0.000005086 26 6 0.000000218 -0.000001360 -0.000001266 27 6 -0.000000110 0.000001232 -0.000000747 28 6 0.000000130 -0.000000614 -0.000001007 29 6 -0.000000234 0.000001965 -0.000000414 30 6 -0.000000089 0.000001062 -0.000000593 31 6 -0.000000244 0.000001798 -0.000000249 32 1 0.000000256 -0.000001351 -0.000002140 33 1 0.000000117 -0.000001491 0.000001432 34 1 0.000000276 -0.000002490 0.000000873 35 1 -0.000000158 0.000002067 -0.000002441 36 1 -0.000000073 0.000001575 -0.000002910 37 1 0.000000068 0.000000720 -0.000004104 38 1 -0.000000244 0.000001547 0.000001783 39 1 -0.000000383 0.000002940 0.000000645 40 1 0.000000205 -0.000001450 -0.000000825 41 1 -0.000000456 0.000003569 0.000000523 42 1 0.000000243 -0.000003014 0.000003421 43 1 0.000000545 -0.000003811 -0.000002007 44 1 -0.000000377 0.000001194 0.000006074 45 1 0.000000382 -0.000002652 -0.000001597 46 1 -0.000000199 0.000001929 -0.000000637 47 1 0.000000199 -0.000001338 -0.000001080 48 1 -0.000000390 0.000003269 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 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 Trust test= 0.00D+00 RLast= 9.99D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.79162949D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38391 0.61609 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 -0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 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D116 -0.00077 -0.00000 0.00000 -0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 D121 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 -0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.115120D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714509 2.562695 2 9 0 -3.569187 -1.142770 1.731904 3 9 0 -7.010343 -1.112179 -1.438207 4 8 0 -0.873560 0.290279 -1.258479 5 7 0 -2.130718 2.040709 0.730757 6 7 0 1.550277 -1.017722 0.229856 7 7 0 -1.823381 2.743144 -0.382133 8 7 0 -3.484790 3.761552 0.751169 9 7 0 8.660968 0.929655 -1.670679 10 6 0 -1.561303 -0.209812 -0.138801 11 6 0 -0.886713 -1.562263 0.256169 12 6 0 -1.438147 0.801590 1.025634 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513691 -0.940744 15 6 0 0.478424 -1.383334 0.866202 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519363 -0.242475 -1.770090 18 6 0 2.652169 -0.968556 1.055223 19 6 0 -5.304170 -1.134886 0.170771 20 6 0 -4.851002 -0.456600 -2.113593 21 6 0 -3.122151 2.659639 1.390314 22 6 0 2.404217 -1.316036 2.361010 23 6 0 -5.722417 -0.899781 -1.130732 24 6 0 3.948878 -0.565543 0.491433 25 6 0 -2.665706 3.762726 -0.326414 26 6 0 5.113804 -0.522450 1.273541 27 6 0 4.033873 -0.212338 -0.863942 28 6 0 6.325759 -0.139187 0.723653 29 6 0 5.240881 0.172553 -1.425726 30 6 0 6.396822 0.211569 -0.633214 31 6 0 7.644697 0.607330 -1.205053 32 1 0 -1.527029 -2.012007 1.020947 33 1 0 -0.380156 1.026614 1.182505 34 1 0 -1.859326 0.401274 1.947621 35 1 0 -0.152184 -2.100505 -1.710757 36 1 0 -1.796839 -2.677955 -1.370254 37 1 0 -0.403917 -3.479706 -0.623572 38 1 0 -1.072264 1.245540 -1.315169 39 1 0 -2.815624 0.095732 -2.522175 40 1 0 -5.989073 -1.482693 0.934827 41 1 0 -5.210877 -0.286106 -3.121966 42 1 0 -3.535542 2.282930 2.315556 43 1 0 3.087328 -1.361048 3.197083 44 1 0 -2.680013 4.529058 -1.089404 45 1 0 5.080887 -0.791438 2.324019 46 1 0 3.135439 -0.244055 -1.469703 47 1 0 7.219368 -0.110075 1.337861 48 1 0 5.294597 0.443736 -2.474779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075910 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336731 8.722131 3.130653 4.811925 7 N 5.930659 4.755767 6.548540 2.772488 1.351442 8 N 7.156470 5.002134 6.401261 4.786121 2.189802 9 N 9.352683 12.862706 15.805477 9.564827 11.111337 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259410 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959266 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008940 10.154287 5.140502 5.872912 23 C 7.497788 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641549 11.141223 5.201012 6.619011 25 C 7.072792 5.396002 6.623944 4.017266 2.090255 26 C 4.702402 8.717181 12.437697 6.551350 7.703733 27 C 4.977179 8.087685 11.095684 4.948856 6.754366 28 C 6.077503 9.996685 13.545183 7.479537 8.732927 29 C 6.294682 9.450821 12.318409 6.117861 7.904486 30 C 6.767070 10.331958 13.496385 7.297644 8.827520 31 C 8.191640 11.723471 14.757414 8.524322 10.067804 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270984 3.895894 7.443248 2.596929 2.072904 34 H 3.416327 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944197 6.934365 2.537870 5.198580 36 H 4.784388 3.888624 5.443979 3.110522 5.176052 37 H 3.821415 4.585681 7.064961 3.851812 5.940625 38 H 5.208249 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866801 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819354 11.113542 6.186077 6.699457 44 H 8.005952 6.396878 7.120181 4.610761 3.131548 45 H 4.433123 8.677431 12.667085 7.032769 7.909917 46 H 4.909747 7.483982 10.182903 4.049962 6.147729 47 H 6.775521 10.845029 14.532564 8.508627 9.613457 48 H 7.118558 9.938806 12.446160 6.288807 8.243852 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613556 10.717774 12.704504 0.000000 10 C 3.235824 2.974533 4.501509 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453642 1.547259 13 C 4.676165 3.424826 4.416698 11.841534 1.535095 14 C 3.026055 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317760 4.702992 12.939798 2.577683 17 C 5.504729 3.703606 4.731826 12.237003 2.548759 18 C 1.377612 5.989428 7.754266 6.865815 4.444630 19 C 6.855703 5.240296 5.255674 14.236514 3.867899 20 C 6.839809 4.733160 5.278845 13.590114 3.844845 21 C 6.058154 2.198942 1.324473 12.296520 3.606686 22 C 2.315172 6.471040 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502413 14.509312 4.332995 24 C 2.454827 6.710402 8.605268 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752739 4.127464 26 C 3.746105 7.844100 9.620882 4.833157 6.830045 27 C 2.830775 6.578331 8.656251 4.833733 5.641971 28 C 4.880665 8.714304 10.557623 3.511189 7.934392 29 C 4.216428 7.589521 9.682827 3.511438 6.933405 30 C 5.073957 8.604863 10.590806 2.591975 7.984596 31 C 6.468517 9.740811 11.732067 1.163403 9.303497 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481138 2.160950 34 H 4.073041 3.303543 3.919835 11.137678 2.194402 35 H 2.799424 5.293304 7.178513 9.319609 2.833969 36 H 4.064469 5.510481 6.986907 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134645 3.502392 38 H 3.793044 1.917694 4.052204 9.744843 1.934180 39 H 5.279635 3.545859 4.959920 11.538311 2.710563 40 H 7.586501 6.078245 5.814402 15.074209 4.730544 41 H 7.581766 5.306427 5.862089 14.000442 4.714285 42 H 6.411708 3.228129 2.153186 12.902568 4.016870 43 H 3.359291 7.332820 8.684254 7.746475 5.836372 44 H 7.099477 2.103222 2.150451 11.912659 4.961054 45 H 4.111196 8.214952 9.827227 5.633539 7.107915 46 H 2.449448 5.890336 8.050130 5.652385 4.881788 47 H 5.847229 9.636937 11.397925 3.494361 8.904530 48 H 4.844671 7.767372 9.924328 3.495017 7.272365 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457014 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834907 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583410 7.054604 5.333733 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688992 8.337942 6.626009 4.732209 27 C 5.223898 5.877206 7.086948 5.359086 4.123815 28 C 7.366373 7.826525 9.445901 7.698091 5.979929 29 C 6.586788 7.142428 8.357152 6.633817 5.509512 30 C 7.548998 8.030358 9.460036 7.706640 6.310262 31 C 8.923411 9.354772 10.760565 9.011838 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835301 8.594919 6.947815 4.863973 46 H 4.570997 5.313922 6.256718 4.578267 3.716737 47 H 8.305869 8.710981 10.422554 8.681292 6.876334 48 H 7.049164 7.596762 8.616395 6.950431 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543887 4.997723 22 C 6.662683 7.301186 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809833 1.470284 9.276091 9.178013 25 C 4.912314 4.342184 7.250775 5.585273 5.076636 26 C 9.127106 9.158256 2.511239 10.494063 10.524941 27 C 8.141660 7.607456 2.482774 9.440380 8.975651 28 C 10.326688 10.156567 3.780616 11.685561 11.535628 29 C 9.463139 8.776829 3.762802 10.745059 10.134847 30 C 10.483383 9.991465 4.273868 11.805615 11.364486 31 C 11.830078 11.210606 5.702421 13.137783 12.573778 32 H 2.737821 3.858824 4.307627 3.969752 4.826327 33 H 4.140020 4.492552 3.632065 5.471891 5.749143 34 H 2.893271 4.122076 4.798582 4.169404 5.116594 35 H 4.550982 3.846257 4.098335 5.569158 4.994356 36 H 3.348037 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296962 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803170 7.102701 4.405634 5.371483 43 H 7.581469 8.341006 2.220580 8.923393 9.593665 44 H 5.798614 4.892379 7.953323 6.368242 5.533439 45 H 9.240196 9.540828 2.745885 10.611495 10.883333 46 H 7.392146 6.661578 2.670899 8.643594 8.015174 47 H 11.250884 11.180216 4.655769 12.619482 12.558919 48 H 9.811396 8.868674 4.630109 11.037429 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854812 0.000000 24 C 7.823633 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632883 7.947044 0.000000 26 C 8.830078 3.025596 11.106151 1.403782 9.024598 27 C 8.033592 3.778126 9.784117 1.403217 7.808613 28 C 9.876278 4.409581 12.213754 2.425957 9.857688 29 C 9.168205 4.960033 11.019566 2.426841 8.752826 30 C 10.034868 5.219180 12.180254 2.803777 9.738289 31 C 11.263788 6.624105 13.452012 4.232348 10.818176 32 H 4.950265 4.211275 4.844383 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664020 3.871289 34 H 2.646796 4.614959 5.108078 6.065513 4.137734 35 H 6.410641 4.871331 5.727622 4.901476 6.527761 36 H 6.153625 5.781524 4.316184 6.398549 6.582317 37 H 7.009714 4.634092 5.932931 5.355596 7.593208 38 H 3.677139 5.671145 5.124484 5.635220 3.138936 39 H 4.687766 7.285967 3.372922 7.434891 4.276761 40 H 5.058224 8.515228 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850678 5.539498 42 H 1.081145 6.945168 5.175806 8.213267 3.150622 43 H 7.614983 1.080595 9.826207 2.948837 8.471452 44 H 3.136753 8.480559 6.223361 8.508596 1.081491 45 H 8.948271 2.727844 11.342769 2.165836 9.368826 46 H 7.467835 4.044525 8.888559 2.147345 7.142456 47 H 10.706123 5.068220 13.198764 3.408811 10.746306 48 H 9.523173 5.902198 11.179718 3.409988 8.888060 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708896 5.020618 6.821946 6.255266 7.063184 34 H 7.066272 6.558293 8.293722 7.864142 8.652207 35 H 6.255152 4.669620 7.192835 5.859453 7.028248 36 H 7.706675 6.350812 8.763925 7.593285 8.719441 37 H 6.541380 5.516108 7.632995 6.770982 7.737936 38 H 6.935031 5.329320 7.797757 6.404633 7.571090 39 H 8.812800 7.054095 9.703374 8.131136 9.404826 40 H 11.149470 10.262009 12.389702 11.594134 12.599194 41 H 11.223876 9.516802 12.161593 10.598436 11.881930 42 H 9.152439 8.580886 10.278427 9.771207 10.565871 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583571 8.222405 10.304544 9.046150 10.061698 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382989 3.251866 0.000000 34 H 10.015401 2.606352 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045560 2.473855 4.854832 4.877627 1.774130 38 H 8.740986 4.034335 2.601022 3.460932 3.492714 39 H 10.555323 4.319346 4.530198 4.581150 3.546232 40 H 13.958043 4.494156 6.149627 4.650795 6.438174 41 H 13.028375 5.806307 6.602088 6.116052 5.556431 42 H 11.840610 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397807 5.926899 44 H 11.045042 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867824 7.052006 6.736328 46 H 4.596554 5.573831 4.583472 6.086232 3.783249 47 H 2.676188 8.956407 7.685634 9.113505 8.221658 48 H 2.676179 8.048935 6.776304 8.410591 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420177 7.187038 4.508446 5.357776 4.701718 43 H 6.815416 5.592397 6.667603 8.347273 9.354874 44 H 7.266355 8.338940 3.662966 4.661074 7.154617 45 H 8.031793 6.782193 7.433319 9.307392 11.178180 46 H 5.501011 4.869539 4.466266 6.052958 9.516969 47 H 9.758067 8.562482 8.810642 10.753757 13.285685 48 H 7.826455 7.161943 6.521082 8.117822 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807098 4.167826 9.291370 0.000000 45 H 11.654807 9.148478 2.249660 10.009531 0.000000 46 H 8.508392 8.075631 4.798841 7.533042 4.298456 47 H 13.207272 11.061213 4.700573 11.198701 2.451503 48 H 10.550664 10.212801 6.348173 9.066617 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009158252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2792. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2416 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000422 -0.000003138 -0.000002108 2 9 0.000000300 -0.000002328 -0.000000749 3 9 -0.000000217 0.000001404 -0.000000241 4 8 -0.000000210 0.000001511 0.000000622 5 7 -0.000000123 -0.000000947 0.000003043 6 7 0.000000003 -0.000000271 -0.000001324 7 7 -0.000000153 0.000000293 0.000003824 8 7 -0.000000142 -0.000001131 0.000005340 9 7 -0.000000236 0.000002439 -0.000000051 10 6 -0.000000102 0.000000041 0.000000120 11 6 0.000000089 -0.000000368 -0.000001647 12 6 0.000000123 -0.000001346 0.000001295 13 6 -0.000000123 0.000000395 -0.000000002 14 6 -0.000000028 0.000001110 -0.000002846 15 6 0.000000241 -0.000001056 -0.000001707 16 6 0.000000171 -0.000000719 -0.000000599 17 6 -0.000000134 0.000001980 0.000000501 18 6 0.000000199 -0.000001173 -0.000001587 19 6 0.000000127 -0.000000495 -0.000000434 20 6 -0.000000271 0.000002370 0.000000211 21 6 0.000000221 -0.000002023 0.000003794 22 6 0.000000393 -0.000002832 -0.000001761 23 6 -0.000000139 0.000001080 -0.000000082 24 6 0.000000080 -0.000000412 -0.000001291 25 6 -0.000000189 0.000000336 0.000005021 26 6 0.000000243 -0.000001349 -0.000001232 27 6 -0.000000064 0.000001240 -0.000000762 28 6 0.000000187 -0.000000565 -0.000001137 29 6 -0.000000158 0.000001947 -0.000000332 30 6 -0.000000037 0.000001082 -0.000000660 31 6 -0.000000474 0.000001732 -0.000000132 32 1 0.000000272 -0.000001347 -0.000002154 33 1 0.000000107 -0.000001491 0.000001438 34 1 0.000000288 -0.000002483 0.000000860 35 1 -0.000000162 0.000002060 -0.000002442 36 1 -0.000000061 0.000001573 -0.000002908 37 1 0.000000071 0.000000717 -0.000004109 38 1 -0.000000236 0.000001528 0.000001780 39 1 -0.000000402 0.000002946 0.000000641 40 1 0.000000198 -0.000001456 -0.000000831 41 1 -0.000000466 0.000003573 0.000000513 42 1 0.000000243 -0.000003005 0.000003388 43 1 0.000000569 -0.000003810 -0.000001977 44 1 -0.000000377 0.000001208 0.000006073 45 1 0.000000373 -0.000002647 -0.000001571 46 1 -0.000000195 0.000001921 -0.000000626 47 1 0.000000178 -0.000001338 -0.000001071 48 1 -0.000000399 0.000003246 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000037 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 Trust test= 0.00D+00 RLast= 8.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.42731123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40347 0.59653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 0.00000 -0.00000 0.00000 0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00593 D25 -3.14030 -0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 -0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 -0.00000 -0.00000 -0.00000 -0.00000 -0.92419 D31 1.24686 -0.00000 -0.00000 -0.00000 -0.00000 1.24686 D32 -2.98856 -0.00000 -0.00000 -0.00000 -0.00000 -2.98857 D33 -2.99430 -0.00000 -0.00000 -0.00000 -0.00000 -2.99430 D34 -0.82325 -0.00000 -0.00000 -0.00000 -0.00000 -0.82326 D35 1.22451 -0.00000 -0.00000 -0.00000 -0.00000 1.22451 D36 1.17201 -0.00000 -0.00000 -0.00000 -0.00000 1.17201 D37 -2.94013 -0.00000 -0.00000 -0.00000 -0.00000 -2.94013 D38 -0.89236 -0.00000 -0.00000 -0.00000 -0.00000 -0.89236 D39 1.15754 0.00000 -0.00000 0.00000 0.00000 1.15754 D40 -0.92709 -0.00000 -0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 -0.00000 -0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 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0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D86 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D88 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 -0.00000 -0.00000 0.00000 -0.00000 -3.11819 D90 0.02375 -0.00000 -0.00000 0.00000 -0.00000 0.02375 D91 0.02248 -0.00000 -0.00000 0.00000 -0.00000 0.02248 D92 -3.11876 -0.00000 -0.00000 0.00000 -0.00000 -3.11876 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 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D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.460223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714503 2.562697 2 9 0 -3.569189 -1.142772 1.731902 3 9 0 -7.010341 -1.112181 -1.438212 4 8 0 -0.873559 0.290282 -1.258476 5 7 0 -2.130722 2.040709 0.730760 6 7 0 1.550278 -1.017721 0.229856 7 7 0 -1.823384 2.743145 -0.382129 8 7 0 -3.484796 3.761551 0.751171 9 7 0 8.660970 0.929646 -1.670683 10 6 0 -1.561304 -0.209811 -0.138799 11 6 0 -0.886713 -1.562261 0.256170 12 6 0 -1.438150 0.801591 1.025636 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805307 -2.513689 -0.940743 15 6 0 0.478425 -1.383331 0.866203 16 6 0 -3.968980 -0.907495 0.461851 17 6 0 -3.519362 -0.242474 -1.770091 18 6 0 2.652169 -0.968553 1.055224 19 6 0 -5.304169 -1.134888 0.170767 20 6 0 -4.851000 -0.456599 -2.113596 21 6 0 -3.122156 2.659637 1.390316 22 6 0 2.404218 -1.316031 2.361010 23 6 0 -5.722415 -0.899783 -1.130735 24 6 0 3.948879 -0.565542 0.491432 25 6 0 -2.665711 3.762726 -0.326411 26 6 0 5.113805 -0.522448 1.273540 27 6 0 4.033874 -0.212341 -0.863943 28 6 0 6.325761 -0.139188 0.723651 29 6 0 5.240883 0.172548 -1.425729 30 6 0 6.396824 0.211564 -0.633216 31 6 0 7.644699 0.607323 -1.205056 32 1 0 -1.527028 -2.012006 1.020948 33 1 0 -0.380159 1.026616 1.182508 34 1 0 -1.859329 0.401273 1.947623 35 1 0 -0.152184 -2.100502 -1.710756 36 1 0 -1.796837 -2.677954 -1.370253 37 1 0 -0.403915 -3.479703 -0.623571 38 1 0 -1.072264 1.245543 -1.315166 39 1 0 -2.815622 0.095735 -2.522174 40 1 0 -5.989074 -1.482697 0.934822 41 1 0 -5.210874 -0.286105 -3.121968 42 1 0 -3.535548 2.282927 2.315558 43 1 0 3.087329 -1.361042 3.197084 44 1 0 -2.680017 4.529060 -1.089399 45 1 0 5.080887 -0.791434 2.324019 46 1 0 3.135440 -0.244059 -1.469704 47 1 0 7.219369 -0.110075 1.337859 48 1 0 5.294599 0.443728 -2.474782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611004 4.273456 6.297563 0.000000 5 N 5.075908 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336733 8.722131 3.130653 4.811928 7 N 5.930656 4.755767 6.548540 2.772489 1.351441 8 N 7.156468 5.002134 6.401260 4.786121 2.189802 9 N 9.352683 12.862709 15.805476 9.564829 11.111345 10 C 3.861510 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672584 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372189 4.139045 2.420111 2.919235 14 C 3.916178 4.081849 6.380763 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306976 16 C 5.229512 1.352117 3.591937 3.738425 3.484740 17 C 6.259410 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260475 9.980078 4.400981 5.660122 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661204 21 C 5.959264 3.843805 6.111069 4.205489 1.342024 22 C 1.711993 6.008942 10.154288 5.140501 5.872912 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641551 11.141223 5.201012 6.619015 25 C 7.072789 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717183 12.437697 6.551349 7.703736 27 C 4.977179 8.087687 11.095683 4.948858 6.754373 28 C 6.077503 9.996688 13.545183 7.479537 8.732932 29 C 6.294682 9.450824 12.318408 6.117862 7.904494 30 C 6.767070 10.331961 13.496384 7.297645 8.827527 31 C 8.191640 11.723474 14.757413 8.524323 10.067811 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270981 3.895894 7.443248 2.596929 2.072904 34 H 3.416325 2.313921 6.347231 3.356059 2.059650 35 H 4.384980 4.944195 6.934362 2.537870 5.198580 36 H 4.784389 3.888622 5.443977 3.110524 5.176052 37 H 3.821417 4.585680 7.064960 3.851812 5.940625 38 H 5.208246 4.606876 6.390208 0.977354 2.436890 39 H 6.469719 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866800 3.475227 6.139359 4.881653 2.131617 43 H 2.446111 6.819357 11.113543 6.186075 6.699456 44 H 8.005949 6.396878 7.120181 4.610761 3.131548 45 H 4.433123 8.677434 12.667086 7.032767 7.909919 46 H 4.909747 7.483984 10.182902 4.049964 6.147736 47 H 6.775521 10.845032 14.532565 8.508627 9.613461 48 H 7.118558 9.938809 12.446159 6.288810 8.243861 6 7 8 9 10 6 N 0.000000 7 N 5.089227 0.000000 8 N 6.961693 2.254286 0.000000 9 N 7.613555 10.717781 12.704515 0.000000 10 C 3.235825 2.974533 4.501509 10.399034 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588016 2.428959 3.609079 10.453648 1.547259 13 C 4.676166 3.424826 4.416697 11.841536 1.535095 14 C 3.026054 5.383571 7.029998 10.099493 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317760 4.702991 12.939800 2.577683 17 C 5.504729 3.703606 4.731825 12.237002 2.548759 18 C 1.377612 5.989430 7.754268 6.865815 4.444630 19 C 6.855703 5.240296 5.255674 14.236515 3.867899 20 C 6.839809 4.733160 5.278844 13.590113 3.844845 21 C 6.058157 2.198941 1.324473 12.296530 3.606686 22 C 2.315172 6.471039 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502412 14.509312 4.332995 24 C 2.454827 6.710406 8.605273 5.395751 5.557504 25 C 6.398177 1.323693 1.353545 11.752749 4.127464 26 C 3.746105 7.844102 9.620887 4.833157 6.830046 27 C 2.830775 6.578337 8.656259 4.833733 5.641973 28 C 4.880665 8.714308 10.557630 3.511189 7.934393 29 C 4.216428 7.589529 9.682836 3.511437 6.933407 30 C 5.073958 8.604869 10.590814 2.591975 7.984598 31 C 6.468517 9.740818 11.732077 1.163403 9.303499 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968745 2.734494 4.159890 9.481146 2.160950 34 H 4.073044 3.303543 3.919835 11.137684 2.194402 35 H 2.799422 5.293305 7.178513 9.319607 2.833969 36 H 4.064468 5.510482 6.986907 11.066651 2.768336 37 H 3.257079 6.387255 7.988586 10.134640 3.502392 38 H 3.793044 1.917695 4.052204 9.744846 1.934180 39 H 5.279634 3.545859 4.959919 11.538310 2.710563 40 H 7.586501 6.078246 5.814402 15.074211 4.730544 41 H 7.581765 5.306427 5.862088 14.000440 4.714285 42 H 6.411712 3.228129 2.153186 12.902578 4.016870 43 H 3.359291 7.332818 8.684254 7.746475 5.836372 44 H 7.099479 2.103222 2.150451 11.912668 4.961054 45 H 4.111196 8.214953 9.827230 5.633538 7.107915 46 H 2.449448 5.890343 8.050138 5.652385 4.881791 47 H 5.847229 9.636940 11.397931 3.494361 8.904531 48 H 4.844671 7.767381 9.924339 3.495017 7.272368 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457016 5.914970 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834905 5.829558 20 C 4.749090 4.804724 2.442775 4.687732 6.175824 21 C 4.909981 2.534010 3.634315 6.129023 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583413 7.054605 5.333731 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688995 8.337943 6.626008 4.732209 27 C 5.223899 5.877212 7.086949 5.359084 4.123815 28 C 7.366373 7.826530 9.445902 7.698090 5.979929 29 C 6.586788 7.142434 8.357153 6.633815 5.509512 30 C 7.548998 8.030363 9.460037 7.706638 6.310262 31 C 8.923411 9.354778 10.760566 9.011835 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828874 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748222 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608219 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103221 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465539 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835303 8.594919 6.947814 4.863973 46 H 4.570997 5.313928 6.256719 4.578265 3.716737 47 H 8.305869 8.710984 10.422555 8.681291 6.876334 48 H 7.049164 7.596769 8.616396 6.950428 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782008 4.309082 6.827803 4.543887 4.997723 22 C 6.662684 7.301186 1.373790 8.015560 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925295 7.809832 1.470284 9.276092 9.178013 25 C 4.912314 4.342184 7.250777 5.585273 5.076636 26 C 9.127108 9.158256 2.511239 10.494064 10.524941 27 C 8.141661 7.607456 2.482774 9.440380 8.975650 28 C 10.326690 10.156567 3.780616 11.685563 11.535628 29 C 9.463141 8.776829 3.762801 10.745060 10.134846 30 C 10.483385 9.991465 4.273868 11.805616 11.364485 31 C 11.830080 11.210605 5.702420 13.137784 12.573777 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632068 5.471891 5.749143 34 H 2.893271 4.122076 4.798585 4.169404 5.116594 35 H 4.550980 3.846255 4.098335 5.569156 4.994354 36 H 3.348034 3.009738 5.347770 4.130033 3.849011 37 H 4.528144 4.636828 4.296961 5.490139 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352776 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715223 4.803169 7.102704 4.405634 5.371482 43 H 7.581471 8.341006 2.220580 8.923395 9.593665 44 H 5.798614 4.892379 7.953324 6.368242 5.533439 45 H 9.240197 9.540827 2.745885 10.611496 10.883333 46 H 7.392147 6.661578 2.670899 8.643595 8.015173 47 H 11.250886 11.180216 4.655769 12.619483 12.558918 48 H 9.811397 8.868674 4.630109 11.037430 10.191871 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823638 2.538609 9.812088 0.000000 25 C 2.091004 7.662909 5.632883 7.947048 0.000000 26 C 8.830083 3.025596 11.106151 1.403782 9.024601 27 C 8.033599 3.778126 9.784117 1.403217 7.808620 28 C 9.876285 4.409581 12.213754 2.425958 9.857694 29 C 9.168214 4.960033 11.019566 2.426841 8.752834 30 C 10.034876 5.219180 12.180254 2.803777 9.738296 31 C 11.263797 6.624104 13.452012 4.232348 10.818185 32 H 4.950264 4.211275 4.844384 5.688426 6.038170 33 H 3.198201 3.824868 6.132031 4.664025 3.871289 34 H 2.646796 4.614960 5.108079 6.065518 4.137734 35 H 6.410640 4.871331 5.727620 4.901474 6.527762 36 H 6.153624 5.781524 4.316182 6.398548 6.582318 37 H 7.009713 4.634093 5.932930 5.355593 7.593208 38 H 3.677140 5.671143 5.124484 5.635220 3.138936 39 H 4.687765 7.285966 3.372922 7.434890 4.276760 40 H 5.058223 8.515229 2.162735 9.990029 6.336396 41 H 5.779347 9.439991 2.145526 9.850676 5.539498 42 H 1.081145 6.945169 5.175805 8.213273 3.150622 43 H 7.614984 1.080595 9.826208 2.948837 8.471451 44 H 3.136753 8.480558 6.223361 8.508599 1.081491 45 H 8.948274 2.727843 11.342769 2.165836 9.368828 46 H 7.467843 4.044525 8.888559 2.147345 7.142464 47 H 10.706129 5.068220 13.198764 3.408811 10.746310 48 H 9.523183 5.902198 11.179718 3.409988 8.888070 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708900 5.020625 6.821951 6.255274 7.063191 34 H 7.066276 6.558298 8.293727 7.864148 8.652213 35 H 6.255151 4.669617 7.192833 5.859451 7.028246 36 H 7.706674 6.350811 8.763924 7.593283 8.719439 37 H 6.541378 5.516104 7.632993 6.770977 7.737932 38 H 6.935031 5.329323 7.797758 6.404637 7.571093 39 H 8.812798 7.054094 9.703373 8.131136 9.404825 40 H 11.149472 10.262010 12.389704 11.594135 12.599195 41 H 11.223874 9.516800 12.161592 10.598435 11.881928 42 H 9.152444 8.580894 10.278434 9.771216 10.565880 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583574 8.222412 10.304549 9.046158 10.061706 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382996 3.251866 0.000000 34 H 10.015407 2.606351 1.778875 0.000000 35 H 8.269185 3.059450 4.266359 4.749417 0.000000 36 H 9.998147 2.496823 4.716715 4.527012 1.776029 37 H 9.045556 2.473855 4.854833 4.877627 1.774130 38 H 8.740989 4.034335 2.601022 3.460933 3.492714 39 H 10.555322 4.319347 4.530198 4.581150 3.546231 40 H 13.958045 4.494156 6.149628 4.650796 6.438171 41 H 13.028373 5.806308 6.602088 6.116052 5.556429 42 H 11.840620 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397808 5.926899 44 H 11.045051 6.969109 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867826 7.052009 6.736327 46 H 4.596554 5.573830 4.583479 6.086238 3.783247 47 H 2.676188 8.956407 7.685638 9.113509 8.221657 48 H 2.676179 8.048934 6.776313 8.410598 6.060056 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822131 0.000000 39 H 3.171465 4.712195 2.412099 0.000000 40 H 4.931212 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187037 4.508446 5.357775 4.701717 43 H 6.815416 5.592398 6.667601 8.347271 9.354876 44 H 7.266356 8.338940 3.662967 4.661074 7.154617 45 H 8.031793 6.782193 7.433318 9.307390 11.178182 46 H 5.501009 4.869535 4.466270 6.052957 9.516970 47 H 9.758066 8.562480 8.810643 10.753755 13.285687 48 H 7.826452 7.161938 6.521086 8.117822 11.943944 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807098 4.167826 9.291368 0.000000 45 H 11.654805 9.148482 2.249660 10.009531 0.000000 46 H 8.508390 8.075638 4.798841 7.533049 4.298456 47 H 13.207270 11.061220 4.700573 11.198705 2.451503 48 H 10.550662 10.212811 6.348173 9.066628 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008268006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003148 -0.000002096 2 9 0.000000320 -0.000002322 -0.000000739 3 9 -0.000000149 0.000001422 -0.000000211 4 8 -0.000000180 0.000001478 0.000000587 5 7 0.000000013 -0.000001038 0.000002941 6 7 0.000000113 -0.000000223 -0.000001346 7 7 -0.000000183 0.000000371 0.000003724 8 7 -0.000000044 -0.000001109 0.000005247 9 7 -0.000000339 0.000002426 0.000000003 10 6 -0.000000010 0.000000081 0.000000080 11 6 0.000000104 -0.000000376 -0.000001685 12 6 0.000000117 -0.000001357 0.000001304 13 6 -0.000000037 0.000000421 0.000000015 14 6 -0.000000025 0.000001086 -0.000002858 15 6 0.000000207 -0.000001065 -0.000001652 16 6 0.000000087 -0.000000780 -0.000000411 17 6 -0.000000275 0.000001985 0.000000303 18 6 0.000000195 -0.000001205 -0.000001454 19 6 0.000000066 -0.000000478 -0.000000502 20 6 -0.000000300 0.000002342 0.000000278 21 6 0.000000070 -0.000001851 0.000003838 22 6 0.000000416 -0.000002811 -0.000001884 23 6 -0.000000119 0.000001100 -0.000000154 24 6 0.000000098 -0.000000453 -0.000001146 25 6 -0.000000245 0.000000249 0.000005154 26 6 0.000000175 -0.000001363 -0.000001284 27 6 -0.000000146 0.000001215 -0.000000719 28 6 0.000000078 -0.000000660 -0.000000866 29 6 -0.000000321 0.000001969 -0.000000500 30 6 -0.000000170 0.000001035 -0.000000548 31 6 0.000000024 0.000001881 -0.000000374 32 1 0.000000233 -0.000001353 -0.000002123 33 1 0.000000136 -0.000001501 0.000001432 34 1 0.000000260 -0.000002514 0.000000897 35 1 -0.000000153 0.000002075 -0.000002443 36 1 -0.000000083 0.000001575 -0.000002911 37 1 0.000000068 0.000000724 -0.000004099 38 1 -0.000000264 0.000001537 0.000001823 39 1 -0.000000378 0.000002943 0.000000646 40 1 0.000000209 -0.000001450 -0.000000820 41 1 -0.000000447 0.000003569 0.000000540 42 1 0.000000228 -0.000003037 0.000003457 43 1 0.000000524 -0.000003810 -0.000002026 44 1 -0.000000373 0.000001181 0.000006084 45 1 0.000000387 -0.000002641 -0.000001624 46 1 -0.000000201 0.000001930 -0.000000648 47 1 0.000000225 -0.000001329 -0.000001084 48 1 -0.000000373 0.000003276 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000021 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= -1.27D-11 DEPred=-1.46D-12 R= 8.72D+00 Trust test= 8.72D+00 RLast= 7.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.47378551D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70009 0.29991 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 3.30693 0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 -0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 -0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 0.00000 0.00000 -0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 -0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 -0.00000 0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 0.00000 1.90530 A27 2.14812 -0.00000 -0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 -0.00000 0.00000 1.89054 A36 1.98166 -0.00000 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1.92709 A55 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 -0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 -0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 -0.00000 0.00000 2.00195 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10214 -0.00000 -0.00000 0.00000 0.00000 2.10214 A71 2.07102 -0.00000 -0.00000 -0.00000 -0.00000 2.07102 A72 2.11088 0.00000 0.00000 0.00000 0.00000 2.11088 A73 2.07394 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.604836D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714508 2.562695 2 9 0 -3.569187 -1.142771 1.731904 3 9 0 -7.010343 -1.112179 -1.438208 4 8 0 -0.873560 0.290279 -1.258479 5 7 0 -2.130719 2.040709 0.730757 6 7 0 1.550277 -1.017722 0.229856 7 7 0 -1.823382 2.743144 -0.382132 8 7 0 -3.484791 3.761552 0.751170 9 7 0 8.660968 0.929653 -1.670680 10 6 0 -1.561304 -0.209812 -0.138800 11 6 0 -0.886713 -1.562262 0.256169 12 6 0 -1.438148 0.801590 1.025634 13 6 0 -3.038210 -0.457601 -0.476238 14 6 0 -0.805308 -2.513691 -0.940744 15 6 0 0.478424 -1.383334 0.866202 16 6 0 -3.968980 -0.907493 0.461852 17 6 0 -3.519363 -0.242475 -1.770090 18 6 0 2.652169 -0.968555 1.055223 19 6 0 -5.304170 -1.134886 0.170770 20 6 0 -4.851002 -0.456600 -2.113594 21 6 0 -3.122152 2.659638 1.390315 22 6 0 2.404217 -1.316035 2.361010 23 6 0 -5.722417 -0.899781 -1.130732 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665707 3.762726 -0.326413 26 6 0 5.113804 -0.522449 1.273541 27 6 0 4.033874 -0.212339 -0.863942 28 6 0 6.325759 -0.139187 0.723653 29 6 0 5.240882 0.172552 -1.425727 30 6 0 6.396823 0.211568 -0.633214 31 6 0 7.644697 0.607329 -1.205053 32 1 0 -1.527028 -2.012007 1.020947 33 1 0 -0.380157 1.026615 1.182505 34 1 0 -1.859327 0.401273 1.947621 35 1 0 -0.152184 -2.100504 -1.710757 36 1 0 -1.796838 -2.677955 -1.370254 37 1 0 -0.403917 -3.479705 -0.623572 38 1 0 -1.072264 1.245541 -1.315169 39 1 0 -2.815624 0.095732 -2.522175 40 1 0 -5.989073 -1.482694 0.934826 41 1 0 -5.210877 -0.286106 -3.121966 42 1 0 -3.535543 2.282929 2.315557 43 1 0 3.087328 -1.361047 3.197083 44 1 0 -2.680014 4.529059 -1.089402 45 1 0 5.080886 -0.791436 2.324020 46 1 0 3.135439 -0.244057 -1.469703 47 1 0 7.219368 -0.110074 1.337861 48 1 0 5.294598 0.443733 -2.474780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075910 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336732 8.722131 3.130653 4.811926 7 N 5.930658 4.755766 6.548540 2.772489 1.351442 8 N 7.156470 5.002134 6.401261 4.786121 2.189802 9 N 9.352683 12.862707 15.805477 9.564828 11.111339 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672585 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372189 4.139045 2.420111 2.919235 14 C 3.916177 4.081850 6.380765 2.822740 5.029233 15 C 1.749953 4.146139 7.839991 3.023758 4.306975 16 C 5.229511 1.352117 3.591937 3.738425 3.484739 17 C 6.259410 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400982 5.660120 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959265 3.843805 6.111070 4.205489 1.342024 22 C 1.711993 6.008940 10.154287 5.140502 5.872912 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641549 11.141223 5.201012 6.619012 25 C 7.072791 5.396002 6.623944 4.017266 2.090255 26 C 4.702402 8.717181 12.437697 6.551349 7.703733 27 C 4.977179 8.087685 11.095684 4.948857 6.754368 28 C 6.077503 9.996686 13.545183 7.479537 8.732927 29 C 6.294682 9.450822 12.318409 6.117861 7.904488 30 C 6.767070 10.331959 13.496385 7.297644 8.827522 31 C 8.191640 11.723471 14.757414 8.524322 10.067805 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270984 3.895894 7.443248 2.596929 2.072904 34 H 3.416326 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944196 6.934364 2.537870 5.198580 36 H 4.784388 3.888624 5.443978 3.110523 5.176052 37 H 3.821415 4.585681 7.064961 3.851812 5.940625 38 H 5.208248 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851441 40 H 6.938233 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755746 5.453890 42 H 5.866801 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186076 6.699457 44 H 8.005952 6.396878 7.120181 4.610761 3.131548 45 H 4.433123 8.677431 12.667085 7.032768 7.909916 46 H 4.909747 7.483982 10.182903 4.049963 6.147731 47 H 6.775521 10.845029 14.532564 8.508627 9.613457 48 H 7.118558 9.938806 12.446161 6.288808 8.243854 6 7 8 9 10 6 N 0.000000 7 N 5.089226 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613556 10.717775 12.704506 0.000000 10 C 3.235825 2.974533 4.501509 10.399032 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609079 10.453643 1.547259 13 C 4.676165 3.424826 4.416698 11.841535 1.535095 14 C 3.026055 5.383571 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525231 4.317760 4.702991 12.939799 2.577683 17 C 5.504729 3.703606 4.731826 12.237003 2.548759 18 C 1.377612 5.989429 7.754266 6.865815 4.444630 19 C 6.855703 5.240296 5.255674 14.236514 3.867899 20 C 6.839809 4.733160 5.278845 13.590114 3.844845 21 C 6.058155 2.198941 1.324473 12.296522 3.606686 22 C 2.315172 6.471040 7.940648 7.774610 4.816444 23 C 7.399810 5.388300 5.502413 14.509312 4.332995 24 C 2.454827 6.710403 8.605269 5.395751 5.557503 25 C 6.398175 1.323693 1.353545 11.752741 4.127465 26 C 3.746105 7.844100 9.620882 4.833157 6.830045 27 C 2.830775 6.578333 8.656253 4.833733 5.641972 28 C 4.880665 8.714304 10.557624 3.511189 7.934392 29 C 4.216428 7.589523 9.682829 3.511438 6.933405 30 C 5.073957 8.604864 10.590807 2.591975 7.984596 31 C 6.468517 9.740813 11.732069 1.163403 9.303497 32 H 3.329300 4.966680 6.102425 10.940452 2.143384 33 H 2.968742 2.734495 4.159890 9.481140 2.160950 34 H 4.073041 3.303543 3.919835 11.137679 2.194402 35 H 2.799423 5.293305 7.178513 9.319609 2.833969 36 H 4.064469 5.510481 6.986907 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134644 3.502392 38 H 3.793044 1.917695 4.052204 9.744844 1.934180 39 H 5.279635 3.545859 4.959920 11.538311 2.710563 40 H 7.586501 6.078245 5.814402 15.074210 4.730544 41 H 7.581766 5.306427 5.862089 14.000442 4.714285 42 H 6.411709 3.228129 2.153186 12.902570 4.016870 43 H 3.359291 7.332820 8.684254 7.746475 5.836372 44 H 7.099478 2.103222 2.150451 11.912660 4.961054 45 H 4.111196 8.214952 9.827227 5.633539 7.107915 46 H 2.449448 5.890339 8.050132 5.652385 4.881789 47 H 5.847229 9.636937 11.397926 3.494361 8.904530 48 H 4.844671 7.767375 9.924331 3.495017 7.272366 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909981 2.534010 3.634315 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178683 6.532381 24 C 4.942848 5.583410 7.054605 5.333732 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688992 8.337942 6.626009 4.732209 27 C 5.223899 5.877207 7.086949 5.359085 4.123815 28 C 7.366373 7.826526 9.445902 7.698091 5.979929 29 C 6.586788 7.142429 8.357152 6.633816 5.509512 30 C 7.548998 8.030359 9.460036 7.706640 6.310262 31 C 8.923411 9.354773 10.760565 9.011837 7.720642 32 H 1.094147 2.815004 2.634655 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828874 4.236818 3.133587 35 H 2.167495 4.190906 3.542925 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608221 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943598 6.408216 5.626192 43 H 4.947976 5.465540 7.199425 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835301 8.594918 6.947815 4.863973 46 H 4.570997 5.313923 6.256718 4.578267 3.716737 47 H 8.305869 8.710981 10.422554 8.681292 6.876334 48 H 7.049164 7.596764 8.616396 6.950430 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543887 4.997723 22 C 6.662683 7.301186 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809833 1.470284 9.276091 9.178013 25 C 4.912314 4.342184 7.250776 5.585273 5.076636 26 C 9.127106 9.158256 2.511239 10.494063 10.524941 27 C 8.141660 7.607457 2.482774 9.440380 8.975651 28 C 10.326688 10.156567 3.780616 11.685561 11.535628 29 C 9.463139 8.776829 3.762801 10.745060 10.134847 30 C 10.483384 9.991465 4.273868 11.805615 11.364486 31 C 11.830078 11.210606 5.702421 13.137783 12.573778 32 H 2.737821 3.858825 4.307627 3.969753 4.826327 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122076 4.798583 4.169404 5.116594 35 H 4.550982 3.846256 4.098335 5.569158 4.994356 36 H 3.348036 3.009738 5.347771 4.130035 3.849012 37 H 4.528145 4.636828 4.296962 5.490140 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102701 4.405634 5.371483 43 H 7.581470 8.341006 2.220580 8.923394 9.593665 44 H 5.798614 4.892380 7.953324 6.368242 5.533439 45 H 9.240196 9.540827 2.745885 10.611495 10.883333 46 H 7.392146 6.661578 2.670899 8.643594 8.015174 47 H 11.250884 11.180216 4.655769 12.619482 12.558919 48 H 9.811396 8.868674 4.630109 11.037429 10.191872 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823634 2.538609 9.812088 0.000000 25 C 2.091004 7.662910 5.632883 7.947045 0.000000 26 C 8.830079 3.025596 11.106151 1.403782 9.024598 27 C 8.033594 3.778126 9.784117 1.403217 7.808615 28 C 9.876279 4.409581 12.213754 2.425958 9.857689 29 C 9.168208 4.960033 11.019566 2.426841 8.752828 30 C 10.034869 5.219180 12.180254 2.803777 9.738290 31 C 11.263789 6.624105 13.452012 4.232348 10.818178 32 H 4.950265 4.211275 4.844383 5.688426 6.038171 33 H 3.198201 3.824869 6.132031 4.664021 3.871289 34 H 2.646796 4.614959 5.108079 6.065514 4.137734 35 H 6.410641 4.871331 5.727622 4.901475 6.527762 36 H 6.153625 5.781524 4.316183 6.398548 6.582318 37 H 7.009713 4.634092 5.932930 5.355595 7.593208 38 H 3.677139 5.671145 5.124484 5.635220 3.138936 39 H 4.687766 7.285967 3.372922 7.434891 4.276761 40 H 5.058223 8.515228 2.162735 9.990027 6.336396 41 H 5.779348 9.439991 2.145526 9.850677 5.539498 42 H 1.081145 6.945168 5.175806 8.213268 3.150622 43 H 7.614983 1.080595 9.826208 2.948837 8.471452 44 H 3.136753 8.480559 6.223361 8.508597 1.081491 45 H 8.948271 2.727843 11.342769 2.165836 9.368826 46 H 7.467837 4.044525 8.888559 2.147345 7.142459 47 H 10.706124 5.068219 13.198764 3.408811 10.746306 48 H 9.523176 5.902198 11.179719 3.409988 8.888063 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520845 8.394519 33 H 5.708896 5.020619 6.821946 6.255268 7.063186 34 H 7.066272 6.558294 8.293722 7.864144 8.652208 35 H 6.255152 4.669619 7.192835 5.859453 7.028248 36 H 7.706675 6.350812 8.763925 7.593285 8.719441 37 H 6.541380 5.516107 7.632995 6.770981 7.737935 38 H 6.935030 5.329321 7.797757 6.404634 7.571091 39 H 8.812799 7.054095 9.703374 8.131137 9.404826 40 H 11.149471 10.262009 12.389702 11.594134 12.599194 41 H 11.223875 9.516802 12.161593 10.598436 11.881929 42 H 9.152439 8.580888 10.278428 9.771209 10.565873 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583571 8.222407 10.304545 9.046152 10.061700 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382990 3.251866 0.000000 34 H 10.015402 2.606352 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045560 2.473855 4.854832 4.877627 1.774130 38 H 8.740987 4.034335 2.601022 3.460932 3.492714 39 H 10.555323 4.319346 4.530198 4.581150 3.546232 40 H 13.958044 4.494156 6.149628 4.650795 6.438173 41 H 13.028375 5.806307 6.602088 6.116052 5.556431 42 H 11.840612 4.914938 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397807 5.926899 44 H 11.045044 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867824 7.052006 6.736328 46 H 4.596554 5.573831 4.583474 6.086234 3.783249 47 H 2.676188 8.956407 7.685634 9.113505 8.221658 48 H 2.676179 8.048935 6.776306 8.410593 6.060059 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171464 4.712194 2.412100 0.000000 40 H 4.931215 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508446 5.357776 4.701717 43 H 6.815416 5.592397 6.667603 8.347272 9.354874 44 H 7.266356 8.338940 3.662967 4.661074 7.154617 45 H 8.031794 6.782194 7.433319 9.307392 11.178180 46 H 5.501010 4.869538 4.466268 6.052958 9.516970 47 H 9.758067 8.562482 8.810642 10.753757 13.285686 48 H 7.826454 7.161941 6.521083 8.117823 11.943943 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610393 0.000000 44 H 5.807099 4.167826 9.291369 0.000000 45 H 11.654806 9.148478 2.249660 10.009530 0.000000 46 H 8.508392 8.075633 4.798841 7.533044 4.298456 47 H 13.207271 11.061214 4.700573 11.198701 2.451503 48 H 10.550664 10.212804 6.348173 9.066620 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3008938925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3158 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000426 -0.000003134 -0.000002064 2 9 0.000000292 -0.000002324 -0.000000777 3 9 -0.000000192 0.000001403 -0.000000237 4 8 -0.000000194 0.000001498 0.000000608 5 7 -0.000000033 -0.000001016 0.000002985 6 7 0.000000097 -0.000000264 -0.000001308 7 7 -0.000000158 0.000000353 0.000003787 8 7 -0.000000088 -0.000001130 0.000005246 9 7 -0.000000357 0.000002381 -0.000000001 10 6 -0.000000061 0.000000063 0.000000089 11 6 0.000000102 -0.000000387 -0.000001662 12 6 0.000000112 -0.000001342 0.000001311 13 6 -0.000000084 0.000000409 0.000000014 14 6 -0.000000025 0.000001102 -0.000002856 15 6 0.000000235 -0.000001048 -0.000001705 16 6 0.000000150 -0.000000757 -0.000000458 17 6 -0.000000209 0.000001993 0.000000399 18 6 0.000000193 -0.000001185 -0.000001547 19 6 0.000000102 -0.000000497 -0.000000469 20 6 -0.000000283 0.000002360 0.000000242 21 6 0.000000127 -0.000001926 0.000003816 22 6 0.000000428 -0.000002795 -0.000001872 23 6 -0.000000121 0.000001095 -0.000000122 24 6 0.000000088 -0.000000434 -0.000001186 25 6 -0.000000236 0.000000302 0.000005121 26 6 0.000000112 -0.000001360 -0.000001288 27 6 -0.000000136 0.000001203 -0.000000654 28 6 0.000000105 -0.000000672 -0.000000787 29 6 -0.000000421 0.000001947 -0.000000543 30 6 -0.000000247 0.000001010 -0.000000536 31 6 0.000000170 0.000001949 -0.000000426 32 1 0.000000249 -0.000001351 -0.000002136 33 1 0.000000126 -0.000001494 0.000001436 34 1 0.000000275 -0.000002502 0.000000877 35 1 -0.000000158 0.000002069 -0.000002444 36 1 -0.000000075 0.000001574 -0.000002910 37 1 0.000000071 0.000000722 -0.000004103 38 1 -0.000000248 0.000001535 0.000001798 39 1 -0.000000386 0.000002951 0.000000644 40 1 0.000000200 -0.000001459 -0.000000827 41 1 -0.000000454 0.000003572 0.000000528 42 1 0.000000232 -0.000003034 0.000003430 43 1 0.000000535 -0.000003810 -0.000002004 44 1 -0.000000371 0.000001189 0.000006081 45 1 0.000000395 -0.000002634 -0.000001619 46 1 -0.000000181 0.000001932 -0.000000643 47 1 0.000000249 -0.000001325 -0.000001087 48 1 -0.000000353 0.000003269 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000039 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= 6.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.29774510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36170 0.63830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 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-0.00012 D114 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D121 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.822930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751505 -1.714498 2.562698 2 9 0 -3.569189 -1.142774 1.731901 3 9 0 -7.010339 -1.112184 -1.438216 4 8 0 -0.873559 0.290284 -1.258475 5 7 0 -2.130725 2.040709 0.730762 6 7 0 1.550279 -1.017719 0.229856 7 7 0 -1.823387 2.743147 -0.382126 8 7 0 -3.484801 3.761550 0.751173 9 7 0 8.660973 0.929638 -1.670686 10 6 0 -1.561304 -0.209809 -0.138798 11 6 0 -0.886712 -1.562259 0.256171 12 6 0 -1.438152 0.801592 1.025638 13 6 0 -3.038210 -0.457600 -0.476238 14 6 0 -0.805306 -2.513687 -0.940743 15 6 0 0.478425 -1.383329 0.866204 16 6 0 -3.968980 -0.907496 0.461850 17 6 0 -3.519361 -0.242473 -1.770091 18 6 0 2.652170 -0.968551 1.055224 19 6 0 -5.304169 -1.134891 0.170765 20 6 0 -4.850999 -0.456600 -2.113597 21 6 0 -3.122161 2.659636 1.390317 22 6 0 2.404218 -1.316026 2.361011 23 6 0 -5.722414 -0.899784 -1.130738 24 6 0 3.948880 -0.565542 0.491432 25 6 0 -2.665715 3.762727 -0.326408 26 6 0 5.113806 -0.522449 1.273540 27 6 0 4.033875 -0.212341 -0.863944 28 6 0 6.325762 -0.139191 0.723650 29 6 0 5.240884 0.172545 -1.425730 30 6 0 6.396826 0.211560 -0.633218 31 6 0 7.644701 0.607317 -1.205058 32 1 0 -1.527027 -2.012004 1.020948 33 1 0 -0.380162 1.026618 1.182511 34 1 0 -1.859331 0.401273 1.947624 35 1 0 -0.152183 -2.100499 -1.710756 36 1 0 -1.796836 -2.677953 -1.370252 37 1 0 -0.403912 -3.479701 -0.623571 38 1 0 -1.072265 1.245546 -1.315164 39 1 0 -2.815621 0.095737 -2.522174 40 1 0 -5.989073 -1.482701 0.934819 41 1 0 -5.210872 -0.286105 -3.121970 42 1 0 -3.535553 2.282924 2.315558 43 1 0 3.087329 -1.361036 3.197085 44 1 0 -2.680021 4.529061 -1.089396 45 1 0 5.080889 -0.791434 2.324019 46 1 0 3.135441 -0.244058 -1.469704 47 1 0 7.219371 -0.110079 1.337857 48 1 0 5.294601 0.443724 -2.474783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611003 4.273456 6.297563 0.000000 5 N 5.075906 3.634010 6.201277 2.932834 0.000000 6 N 2.562360 5.336734 8.722131 3.130654 4.811931 7 N 5.930654 4.755767 6.548540 2.772489 1.351442 8 N 7.156466 5.002134 6.401260 4.786121 2.189802 9 N 9.352683 12.862712 15.805477 9.564830 11.111353 10 C 3.861509 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672582 2.969964 6.386109 2.407773 1.449835 13 C 5.017655 2.372189 4.139045 2.420111 2.919234 14 C 3.916179 4.081847 6.380762 2.822741 5.029233 15 C 1.749954 4.146140 7.839991 3.023756 4.306976 16 C 5.229512 1.352117 3.591937 3.738425 3.484740 17 C 6.259410 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260476 9.980078 4.400981 5.660124 19 C 6.536702 2.333959 2.345283 4.868691 4.524244 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959262 3.843805 6.111069 4.205489 1.342024 22 C 1.711993 6.008943 10.154288 5.140500 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001191 24 C 3.979127 7.641553 11.141223 5.201012 6.619019 25 C 7.072787 5.396003 6.623944 4.017266 2.090255 26 C 4.702402 8.717185 12.437697 6.551349 7.703741 27 C 4.977179 8.087689 11.095683 4.948858 6.754377 28 C 6.077503 9.996690 13.545183 7.479538 8.732937 29 C 6.294682 9.450825 12.318408 6.117863 7.904499 30 C 6.767070 10.331963 13.496384 7.297646 8.827533 31 C 8.191641 11.723476 14.757414 8.524325 10.067818 32 H 2.767166 2.330546 6.076502 3.305045 4.107694 33 H 3.270979 3.895894 7.443248 2.596929 2.072904 34 H 3.416324 2.313921 6.347231 3.356059 2.059650 35 H 4.384981 4.944194 6.934360 2.537871 5.198581 36 H 4.784389 3.888620 5.443975 3.110525 5.176051 37 H 3.821419 4.585679 7.064960 3.851812 5.940625 38 H 5.208244 4.606876 6.390208 0.977354 2.436890 39 H 6.469718 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609897 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453890 42 H 5.866798 3.475226 6.139358 4.881653 2.131617 43 H 2.446111 6.819358 11.113543 6.186073 6.699456 44 H 8.005947 6.396878 7.120181 4.610761 3.131548 45 H 4.433123 8.677436 12.667086 7.032768 7.909922 46 H 4.909747 7.483985 10.182902 4.049965 6.147740 47 H 6.775522 10.845034 14.532565 8.508628 9.613467 48 H 7.118558 9.938810 12.446159 6.288811 8.243866 6 7 8 9 10 6 N 0.000000 7 N 5.089230 0.000000 8 N 6.961696 2.254286 0.000000 9 N 7.613556 10.717789 12.704524 0.000000 10 C 3.235826 2.974533 4.501509 10.399036 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588019 2.428959 3.609079 10.453654 1.547259 13 C 4.676166 3.424826 4.416697 11.841537 1.535095 14 C 3.026053 5.383571 7.029997 10.099491 2.553919 15 C 1.299030 4.887174 6.495396 8.873540 2.558842 16 C 5.525232 4.317761 4.702991 12.939802 2.577683 17 C 5.504729 3.703606 4.731825 12.237003 2.548759 18 C 1.377612 5.989431 7.754271 6.865815 4.444631 19 C 6.855703 5.240296 5.255673 14.236516 3.867899 20 C 6.839809 4.733160 5.278843 13.590114 3.844845 21 C 6.058160 2.198941 1.324473 12.296539 3.606686 22 C 2.315172 6.471038 7.940649 7.774611 4.816444 23 C 7.399810 5.388300 5.502412 14.509312 4.332995 24 C 2.454827 6.710409 8.605277 5.395752 5.557505 25 C 6.398179 1.323693 1.353545 11.752758 4.127464 26 C 3.746105 7.844106 9.620892 4.833157 6.830047 27 C 2.830775 6.578342 8.656264 4.833733 5.641974 28 C 4.880665 8.714313 10.557636 3.511189 7.934395 29 C 4.216428 7.589534 9.682843 3.511438 6.933409 30 C 5.073957 8.604875 10.590822 2.591976 7.984600 31 C 6.468517 9.740825 11.732086 1.163403 9.303501 32 H 3.329300 4.966680 6.102424 10.940452 2.143384 33 H 2.968748 2.734494 4.159890 9.481152 2.160950 34 H 4.073046 3.303543 3.919835 11.137690 2.194402 35 H 2.799422 5.293306 7.178513 9.319605 2.833969 36 H 4.064467 5.510482 6.986906 11.066649 2.768336 37 H 3.257077 6.387256 7.988586 10.134636 3.502392 38 H 3.793045 1.917695 4.052204 9.744850 1.934180 39 H 5.279634 3.545859 4.959918 11.538311 2.710563 40 H 7.586502 6.078246 5.814402 15.074212 4.730544 41 H 7.581765 5.306427 5.862087 14.000440 4.714285 42 H 6.411714 3.228129 2.153186 12.902587 4.016870 43 H 3.359291 7.332817 8.684254 7.746476 5.836371 44 H 7.099481 2.103222 2.150451 11.912677 4.961054 45 H 4.111196 8.214956 9.827235 5.633539 7.107916 46 H 2.449448 5.890347 8.050142 5.652385 4.881792 47 H 5.847229 9.636945 11.397938 3.494361 8.904533 48 H 4.844671 7.767387 9.924346 3.495017 7.272370 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070686 0.000000 15 C 1.505907 2.910767 3.876319 2.488118 0.000000 16 C 3.157751 3.105468 1.395976 3.815226 4.491028 17 C 3.574690 3.638352 1.397083 3.634876 4.922794 18 C 3.676229 4.457018 5.914970 4.280825 2.221021 19 C 4.438903 4.407591 2.451919 4.834904 5.829558 20 C 4.749089 4.804723 2.442775 4.687731 6.175824 21 C 4.909981 2.534010 3.634314 6.129023 5.439161 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178680 6.532381 24 C 4.942848 5.583416 7.054606 5.333730 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688998 8.337943 6.626007 4.732208 27 C 5.223898 5.877215 7.086950 5.359082 4.123815 28 C 7.366373 7.826534 9.445903 7.698088 5.979929 29 C 6.586788 7.142438 8.357154 6.633813 5.509512 30 C 7.548998 8.030368 9.460038 7.706636 6.310262 31 C 8.923411 9.354783 10.760568 9.011834 7.720642 32 H 1.094147 2.815003 2.634656 2.149604 2.107372 33 H 2.795887 1.092973 3.466926 4.150025 2.577802 34 H 2.768115 1.089819 2.828874 4.236817 3.133589 35 H 2.167495 4.190906 3.542923 1.090969 2.748222 36 H 2.172176 4.239832 2.696337 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787253 3.751531 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147910 5.092851 3.427756 5.608218 6.468626 41 H 5.633716 5.711318 3.427793 5.397118 7.034027 42 H 5.103221 2.873557 3.943596 6.408215 5.626194 43 H 4.947976 5.465539 7.199425 5.796795 3.498554 44 H 6.490815 4.462021 5.036969 7.289510 6.982586 45 H 6.362580 6.835306 8.594920 6.947813 4.863973 46 H 4.570996 5.313931 6.256719 4.578263 3.716737 47 H 8.305869 8.710989 10.422556 8.681290 6.876334 48 H 7.049163 7.596774 8.616397 6.950426 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647966 6.826228 0.000000 19 C 1.385340 2.783679 8.007076 0.000000 20 C 2.759382 1.391800 8.160947 2.425645 0.000000 21 C 3.782008 4.309082 6.827805 4.543886 4.997722 22 C 6.662685 7.301186 1.373790 8.015561 8.567316 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925296 7.809832 1.470284 9.276093 9.178012 25 C 4.912314 4.342184 7.250779 5.585274 5.076636 26 C 9.127109 9.158256 2.511239 10.494065 10.524941 27 C 8.141662 7.607456 2.482774 9.440381 8.975650 28 C 10.326691 10.156567 3.780616 11.685564 11.535628 29 C 9.463142 8.776829 3.762801 10.745061 10.134845 30 C 10.483386 9.991465 4.273868 11.805617 11.364485 31 C 11.830082 11.210606 5.702421 13.137786 12.573777 32 H 2.737822 3.858826 4.307627 3.969753 4.826329 33 H 4.140020 4.492552 3.632071 5.471891 5.749143 34 H 2.893271 4.122076 4.798587 4.169404 5.116594 35 H 4.550979 3.846254 4.098334 5.569154 4.994353 36 H 3.348033 3.009738 5.347770 4.130031 3.849010 37 H 4.528143 4.636827 4.296960 5.490138 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620213 3.867717 2.148203 40 H 2.152983 3.867064 8.657363 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715222 4.803168 7.102707 4.405633 5.371481 43 H 7.581471 8.341005 2.220580 8.923396 9.593664 44 H 5.798614 4.892379 7.953326 6.368242 5.533439 45 H 9.240198 9.540827 2.745885 10.611498 10.883333 46 H 7.392147 6.661578 2.670899 8.643595 8.015172 47 H 11.250887 11.180216 4.655769 12.619485 12.558919 48 H 9.811398 8.868674 4.630109 11.037430 10.191871 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078042 8.854813 0.000000 24 C 7.823642 2.538608 9.812089 0.000000 25 C 2.091004 7.662909 5.632883 7.947052 0.000000 26 C 8.830088 3.025596 11.106152 1.403782 9.024606 27 C 8.033604 3.778126 9.784117 1.403217 7.808624 28 C 9.876291 4.409581 12.213755 2.425958 9.857699 29 C 9.168220 4.960033 11.019566 2.426841 8.752841 30 C 10.034883 5.219181 12.180254 2.803777 9.738303 31 C 11.263805 6.624105 13.452013 4.232348 10.818193 32 H 4.950263 4.211275 4.844385 5.688426 6.038170 33 H 3.198201 3.824868 6.132031 4.664029 3.871289 34 H 2.646796 4.614961 5.108079 6.065521 4.137734 35 H 6.410640 4.871332 5.727618 4.901473 6.527762 36 H 6.153623 5.781524 4.316180 6.398546 6.582318 37 H 7.009713 4.634093 5.932929 5.355591 7.593208 38 H 3.677139 5.671142 5.124485 5.635221 3.138936 39 H 4.687764 7.285965 3.372922 7.434889 4.276760 40 H 5.058223 8.515230 2.162735 9.990029 6.336396 41 H 5.779346 9.439990 2.145526 9.850676 5.539498 42 H 1.081145 6.945170 5.175804 8.213277 3.150622 43 H 7.614984 1.080595 9.826209 2.948837 8.471450 44 H 3.136753 8.480557 6.223361 8.508603 1.081491 45 H 8.948279 2.727843 11.342770 2.165836 9.368832 46 H 7.467847 4.044525 8.888558 2.147345 7.142468 47 H 10.706136 5.068220 13.198765 3.408811 10.746316 48 H 9.523190 5.902198 11.179718 3.409988 8.888077 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452915 2.452765 1.428572 32 H 6.810524 6.141273 8.078497 7.520845 8.394519 33 H 5.708904 5.020629 6.821956 6.255279 7.063197 34 H 7.066279 6.558302 8.293731 7.864153 8.652217 35 H 6.255150 4.669616 7.192832 5.859449 7.028244 36 H 7.706673 6.350809 8.763922 7.593281 8.719438 37 H 6.541375 5.516101 7.632990 6.770974 7.737929 38 H 6.935032 5.329325 7.797760 6.404639 7.571095 39 H 8.812798 7.054094 9.703373 8.131135 9.404825 40 H 11.149473 10.262010 12.389705 11.594136 12.599197 41 H 11.223874 9.516800 12.161591 10.598434 11.881928 42 H 9.152450 8.580899 10.278441 9.771222 10.565887 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583578 8.222416 10.304555 9.046165 10.061712 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.383002 3.251865 0.000000 34 H 10.015413 2.606350 1.778875 0.000000 35 H 8.269184 3.059450 4.266360 4.749417 0.000000 36 H 9.998145 2.496823 4.716716 4.527012 1.776029 37 H 9.045553 2.473856 4.854833 4.877627 1.774130 38 H 8.740993 4.034335 2.601022 3.460932 3.492715 39 H 10.555323 4.319348 4.530198 4.581150 3.546231 40 H 13.958046 4.494156 6.149628 4.650796 6.438170 41 H 13.028373 5.806308 6.602088 6.116052 5.556427 42 H 11.840628 4.914937 3.580306 2.546705 6.846371 43 H 6.634977 5.143113 4.667215 5.397808 5.926900 44 H 11.045060 6.969109 4.766343 5.189957 7.122297 45 H 4.580833 6.844876 5.867830 7.052012 6.736326 46 H 4.596554 5.573830 4.583484 6.086241 3.783245 47 H 2.676188 8.956407 7.685643 9.113514 8.221656 48 H 2.676179 8.048934 6.776319 8.410602 6.060054 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990223 4.822131 0.000000 39 H 3.171466 4.712195 2.412100 0.000000 40 H 4.931210 6.132749 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420174 7.187037 4.508446 5.357774 4.701716 43 H 6.815416 5.592398 6.667599 8.347270 9.354877 44 H 7.266357 8.338940 3.662967 4.661073 7.154618 45 H 8.031792 6.782190 7.433319 9.307390 11.178183 46 H 5.501007 4.869532 4.466272 6.052957 9.516970 47 H 9.758064 8.562476 8.810645 10.753756 13.285689 48 H 7.826450 7.161934 6.521090 8.117822 11.943944 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485517 7.610394 0.000000 44 H 5.807098 4.167826 9.291366 0.000000 45 H 11.654805 9.148487 2.249660 10.009535 0.000000 46 H 8.508389 8.075643 4.798841 7.533054 4.298456 47 H 13.207270 11.061227 4.700573 11.198712 2.451503 48 H 10.550661 10.212817 6.348173 9.066635 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741279 0.0622982 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3007331829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3195 2882. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3529 232. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000487 -0.000003140 -0.000002133 2 9 0.000000310 -0.000002314 -0.000000771 3 9 -0.000000123 0.000001424 -0.000000198 4 8 -0.000000199 0.000001466 0.000000580 5 7 0.000000122 -0.000001058 0.000002833 6 7 0.000000092 -0.000000225 -0.000001396 7 7 -0.000000211 0.000000403 0.000003739 8 7 -0.000000028 -0.000001058 0.000005190 9 7 -0.000000276 0.000002446 -0.000000024 10 6 0.000000051 0.000000087 0.000000078 11 6 0.000000126 -0.000000381 -0.000001682 12 6 0.000000102 -0.000001343 0.000001327 13 6 0.000000005 0.000000439 -0.000000013 14 6 -0.000000018 0.000001078 -0.000002862 15 6 0.000000144 -0.000001078 -0.000001617 16 6 0.000000067 -0.000000824 -0.000000270 17 6 -0.000000332 0.000001992 0.000000223 18 6 0.000000197 -0.000001223 -0.000001356 19 6 0.000000041 -0.000000476 -0.000000531 20 6 -0.000000310 0.000002331 0.000000315 21 6 -0.000000007 -0.000001813 0.000003882 22 6 0.000000420 -0.000002804 -0.000001899 23 6 -0.000000115 0.000001117 -0.000000206 24 6 0.000000118 -0.000000469 -0.000001060 25 6 -0.000000239 0.000000164 0.000005211 26 6 0.000000265 -0.000001336 -0.000001319 27 6 -0.000000118 0.000001237 -0.000000792 28 6 0.000000076 -0.000000607 -0.000001070 29 6 -0.000000079 0.000001997 -0.000000432 30 6 -0.000000056 0.000001058 -0.000000548 31 6 -0.000000364 0.000001759 -0.000000206 32 1 0.000000226 -0.000001353 -0.000002119 33 1 0.000000133 -0.000001501 0.000001430 34 1 0.000000251 -0.000002522 0.000000905 35 1 -0.000000152 0.000002080 -0.000002446 36 1 -0.000000092 0.000001577 -0.000002913 37 1 0.000000066 0.000000728 -0.000004098 38 1 -0.000000263 0.000001552 0.000001813 39 1 -0.000000362 0.000002944 0.000000657 40 1 0.000000210 -0.000001452 -0.000000816 41 1 -0.000000437 0.000003568 0.000000552 42 1 0.000000216 -0.000003057 0.000003493 43 1 0.000000516 -0.000003809 -0.000002036 44 1 -0.000000371 0.000001181 0.000006083 45 1 0.000000374 -0.000002642 -0.000001618 46 1 -0.000000238 0.000001926 -0.000000666 47 1 0.000000177 -0.000001332 -0.000001100 48 1 -0.000000401 0.000003262 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000025 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -2.96D-11 DEPred=-2.82D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.05881047D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930389D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 -0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 0.00000 0.00000 1.95684 A7 1.79361 -0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 -0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A77 2.09333 -0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 -0.00000 0.00000 -0.00000 -0.00000 2.09053 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 -0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12091 0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D5 -2.80458 -0.00000 0.00000 -0.00000 -0.00000 -2.80458 D6 -0.72532 0.00000 0.00000 -0.00000 -0.00000 -0.72532 D7 1.39714 -0.00000 0.00000 -0.00000 -0.00000 1.39714 D8 3.11390 -0.00000 0.00000 0.00000 0.00000 3.11390 D9 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 0.00000 0.00000 -0.98135 D11 1.10579 -0.00000 0.00000 0.00000 0.00000 1.10579 D12 -3.11958 0.00000 0.00000 0.00000 0.00000 -3.11957 D13 2.12754 0.00000 0.00000 0.00000 0.00000 2.12754 D14 -2.06851 -0.00000 0.00000 0.00000 0.00000 -2.06851 D15 -0.01069 0.00000 0.00000 0.00000 0.00000 -0.01069 D16 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11536 -0.00000 0.00000 -0.00000 -0.00000 -3.11536 D19 0.03307 0.00000 0.00000 -0.00000 -0.00000 0.03307 D20 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D21 -3.12054 -0.00000 0.00000 0.00000 0.00000 -3.12054 D22 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D23 -3.13698 0.00000 0.00000 0.00000 0.00000 -3.13698 D24 0.00593 0.00000 0.00000 0.00000 0.00000 0.00593 D25 -3.14030 -0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00000 0.00000 0.00000 -0.92419 D31 1.24685 0.00000 0.00000 0.00000 0.00000 1.24686 D32 -2.98857 0.00000 0.00000 0.00000 0.00000 -2.98856 D33 -2.99431 0.00000 0.00000 0.00000 0.00000 -2.99430 D34 -0.82326 0.00000 0.00000 0.00000 0.00000 -0.82325 D35 1.22451 0.00000 0.00000 0.00000 0.00000 1.22451 D36 1.17201 0.00000 0.00000 0.00000 0.00000 1.17201 D37 -2.94013 0.00000 0.00000 0.00000 0.00000 -2.94013 D38 -0.89237 0.00000 0.00000 0.00000 0.00000 -0.89236 D39 1.15754 -0.00000 0.00000 -0.00000 -0.00000 1.15754 D40 -0.92709 -0.00000 0.00000 -0.00000 -0.00000 -0.92709 D41 -3.02712 -0.00000 0.00000 -0.00000 -0.00000 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 -0.00000 -0.00000 1.12360 D44 -0.97643 -0.00000 0.00000 -0.00000 -0.00000 -0.97643 D45 -0.96844 -0.00000 0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 0.00000 0.00000 0.00000 0.00000 -0.98915 D53 2.15745 0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07246 0.00000 0.00000 0.00000 0.00000 -1.07246 D58 3.10748 0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D61 1.06214 0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92769 0.00000 0.00000 0.00001 0.00001 1.92770 D64 -1.24523 0.00000 0.00000 0.00001 0.00001 -1.24523 D65 -2.17225 0.00000 0.00000 0.00001 0.00001 -2.17224 D66 0.93801 0.00000 0.00000 0.00001 0.00001 0.93802 D67 -0.11003 0.00000 0.00000 0.00001 0.00001 -0.11002 D68 3.00023 0.00000 0.00000 0.00001 0.00001 3.00024 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D86 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D87 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11819 -0.00000 0.00000 0.00002 0.00002 -3.11818 D90 0.02375 0.00000 0.00000 0.00002 0.00002 0.02376 D91 0.02249 0.00000 0.00000 0.00002 0.00002 0.02250 D92 -3.11876 0.00000 0.00000 0.00002 0.00002 -3.11874 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D102 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13961 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D108 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 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 0.000018 0.000004 NO Predicted change in Energy=-1.261256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714515 2.562696 2 9 0 -3.569186 -1.142764 1.731908 3 9 0 -7.010345 -1.112177 -1.438200 4 8 0 -0.873559 0.290271 -1.258483 5 7 0 -2.130713 2.040709 0.730749 6 7 0 1.550276 -1.017724 0.229858 7 7 0 -1.823377 2.743140 -0.382143 8 7 0 -3.484781 3.761556 0.751158 9 7 0 8.660962 0.929672 -1.670674 10 6 0 -1.561303 -0.209815 -0.138802 11 6 0 -0.886714 -1.562265 0.256170 12 6 0 -1.438144 0.801590 1.025629 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805310 -2.513697 -0.940741 15 6 0 0.478423 -1.383337 0.866204 16 6 0 -3.968980 -0.907490 0.461856 17 6 0 -3.519365 -0.242480 -1.770090 18 6 0 2.652168 -0.968559 1.055225 19 6 0 -5.304170 -1.134882 0.170776 20 6 0 -4.851004 -0.456604 -2.113591 21 6 0 -3.122144 2.659644 1.390306 22 6 0 2.404217 -1.316042 2.361011 23 6 0 -5.722418 -0.899780 -1.130727 24 6 0 3.948876 -0.565543 0.491435 25 6 0 -2.665699 3.762724 -0.326427 26 6 0 5.113807 -0.522471 1.273538 27 6 0 4.033866 -0.212315 -0.863934 28 6 0 6.325761 -0.139204 0.723650 29 6 0 5.240874 0.172581 -1.425718 30 6 0 6.396819 0.211577 -0.633211 31 6 0 7.644692 0.607343 -1.205048 32 1 0 -1.527030 -2.012007 1.020949 33 1 0 -0.380153 1.026613 1.182498 34 1 0 -1.859323 0.401277 1.947618 35 1 0 -0.152185 -2.100513 -1.710754 36 1 0 -1.796841 -2.677960 -1.370250 37 1 0 -0.403920 -3.479711 -0.623566 38 1 0 -1.072263 1.245533 -1.315176 39 1 0 -2.815625 0.095723 -2.522176 40 1 0 -5.989074 -1.482685 0.934834 41 1 0 -5.210880 -0.286113 -3.121963 42 1 0 -3.535534 2.282939 2.315550 43 1 0 3.087328 -1.361054 3.197084 44 1 0 -2.680006 4.529054 -1.089419 45 1 0 5.080894 -0.791479 2.324011 46 1 0 3.135428 -0.244017 -1.469691 47 1 0 7.219373 -0.110107 1.337854 48 1 0 5.294585 0.443782 -2.474766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075915 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130653 4.811921 7 N 5.930664 4.755766 6.548539 2.772488 1.351442 8 N 7.156475 5.002134 6.401262 4.786121 2.189802 9 N 9.352683 12.862701 15.805475 9.564822 11.111322 10 C 3.861514 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672590 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420112 2.919235 14 C 3.916175 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980078 4.400983 5.660117 19 C 6.536700 2.333959 2.345283 4.868691 4.524243 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959271 3.843806 6.111071 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140505 5.872914 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641546 11.141222 5.201012 6.619005 25 C 7.072797 5.396002 6.623945 4.017265 2.090255 26 C 4.702403 8.717181 12.437698 6.551354 7.703738 27 C 4.977178 8.087678 11.095681 4.948847 6.754344 28 C 6.077503 9.996684 13.545184 7.479540 8.732927 29 C 6.294682 9.450814 12.318406 6.117852 7.904463 30 C 6.767070 10.331954 13.496384 7.297640 8.827508 31 C 8.191640 11.723466 14.757412 8.524318 10.067790 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270990 3.895893 7.443248 2.596929 2.072904 34 H 3.416331 2.313920 6.347230 3.356059 2.059650 35 H 4.384977 4.944198 6.934367 2.537869 5.198579 36 H 4.784386 3.888627 5.443981 3.110521 5.176052 37 H 3.821411 4.585683 7.064962 3.851811 5.940625 38 H 5.208253 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755747 5.453891 42 H 5.866806 3.475228 6.139362 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699459 44 H 8.005958 6.396878 7.120181 4.610760 3.131548 45 H 4.433124 8.677435 12.667089 7.032778 7.909933 46 H 4.909746 7.483972 10.182898 4.049945 6.147695 47 H 6.775522 10.845029 14.532566 8.508632 9.613464 48 H 7.118557 9.938796 12.446156 6.288793 8.243819 6 7 8 9 10 6 N 0.000000 7 N 5.089221 0.000000 8 N 6.961686 2.254286 0.000000 9 N 7.613555 10.717758 12.704484 0.000000 10 C 3.235823 2.974532 4.501509 10.399026 0.000000 11 C 2.497226 4.452111 5.944580 10.053885 1.562112 12 C 3.588009 2.428959 3.609080 10.453630 1.547259 13 C 4.676165 3.424826 4.416699 11.841530 1.535095 14 C 3.026057 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525229 4.317760 4.702992 12.939794 2.577683 17 C 5.504730 3.703606 4.731827 12.237000 2.548759 18 C 1.377612 5.989427 7.754263 6.865815 4.444629 19 C 6.855702 5.240295 5.255675 14.236510 3.867899 20 C 6.839810 4.733160 5.278847 13.590113 3.844845 21 C 6.058150 2.198942 1.324473 12.296502 3.606687 22 C 2.315172 6.471043 7.940650 7.774610 4.816446 23 C 7.399810 5.388300 5.502414 14.509309 4.332995 24 C 2.454827 6.710397 8.605261 5.395751 5.557501 25 C 6.398170 1.323693 1.353545 11.752720 4.127464 26 C 3.746104 7.844107 9.620888 4.833157 6.830047 27 C 2.830774 6.578307 8.656225 4.833733 5.641962 28 C 4.880664 8.714306 10.557624 3.511189 7.934392 29 C 4.216428 7.589496 9.682798 3.511438 6.933396 30 C 5.073957 8.604851 10.590790 2.591975 7.984592 31 C 6.468516 9.740797 11.732049 1.163403 9.303492 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481125 2.160950 34 H 4.073037 3.303544 3.919835 11.137667 2.194402 35 H 2.799425 5.293303 7.178513 9.319613 2.833969 36 H 4.064471 5.510480 6.986908 11.066657 2.768336 37 H 3.257084 6.387254 7.988587 10.134653 3.502392 38 H 3.793042 1.917694 4.052203 9.744835 1.934180 39 H 5.279635 3.545859 4.959921 11.538309 2.710563 40 H 7.586500 6.078245 5.814403 15.074206 4.730544 41 H 7.581767 5.306427 5.862091 14.000441 4.714285 42 H 6.411704 3.228129 2.153186 12.902551 4.016871 43 H 3.359291 7.332823 8.684256 7.746475 5.836373 44 H 7.099473 2.103222 2.150451 11.912638 4.961053 45 H 4.111195 8.214971 9.827247 5.633539 7.107922 46 H 2.449448 5.890298 8.050090 5.652385 4.881774 47 H 5.847229 9.636946 11.397934 3.494361 8.904534 48 H 4.844671 7.767335 9.924287 3.495017 7.272353 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439160 22 C 3.914231 4.585995 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583405 7.054603 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688995 8.337944 6.626006 4.732208 27 C 5.223898 5.877189 7.086942 5.359094 4.123815 28 C 7.366372 7.826526 9.445902 7.698090 5.979929 29 C 6.586788 7.142410 8.357145 6.633825 5.509512 30 C 7.548998 8.030349 9.460033 7.706643 6.310261 31 C 8.923410 9.354761 10.760561 9.011841 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626192 43 H 4.947976 5.465541 7.199426 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835314 8.594924 6.947808 4.863973 46 H 4.570996 5.313895 6.256707 4.578281 3.716737 47 H 8.305868 8.710986 10.422557 8.681289 6.876334 48 H 7.049163 7.596738 8.616386 6.950442 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782010 4.309085 6.827797 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809833 1.470284 9.276090 9.178013 25 C 4.912314 4.342185 7.250773 5.585273 5.076637 26 C 9.127107 9.158259 2.511239 10.494064 10.524944 27 C 8.141654 7.607452 2.482774 9.440375 8.975647 28 C 10.326688 10.156569 3.780616 11.685561 11.535630 29 C 9.463133 8.776824 3.762801 10.745055 10.134843 30 C 10.483380 9.991464 4.273868 11.805612 11.364485 31 C 11.830074 11.210603 5.702421 13.137780 12.573777 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803172 7.102697 4.405636 5.371485 43 H 7.581469 8.341007 2.220580 8.923393 9.593665 44 H 5.798614 4.892380 7.953322 6.368242 5.533440 45 H 9.240200 9.540833 2.745885 10.611498 10.883338 46 H 7.392137 6.661570 2.670899 8.643587 8.015167 47 H 11.250885 11.180220 4.655769 12.619483 12.558922 48 H 9.811387 8.868666 4.630109 11.037422 10.191866 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823626 2.538609 9.812088 0.000000 25 C 2.091004 7.662913 5.632883 7.947038 0.000000 26 C 8.830083 3.025596 11.106153 1.403782 9.024605 27 C 8.033568 3.778126 9.784113 1.403217 7.808587 28 C 9.876278 4.409581 12.213755 2.425957 9.857690 29 C 9.168180 4.960033 11.019562 2.426841 8.752797 30 C 10.034854 5.219181 12.180252 2.803777 9.738275 31 C 11.263771 6.624105 13.452010 4.232348 10.818159 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824871 6.132031 4.664014 3.871289 34 H 2.646796 4.614959 5.108078 6.065508 4.137734 35 H 6.410641 4.871330 5.727625 4.901477 6.527761 36 H 6.153626 5.781523 4.316185 6.398550 6.582317 37 H 7.009714 4.634091 5.932931 5.355599 7.593208 38 H 3.677139 5.671148 5.124484 5.635218 3.138935 39 H 4.687767 7.285969 3.372922 7.434891 4.276762 40 H 5.058224 8.515226 2.162735 9.990025 6.336396 41 H 5.779349 9.439992 2.145526 9.850678 5.539499 42 H 1.081145 6.945168 5.175808 8.213260 3.150622 43 H 7.614985 1.080595 9.826207 2.948837 8.471455 44 H 3.136752 8.480562 6.223361 8.508590 1.081491 45 H 8.948289 2.727844 11.342773 2.165836 9.368847 46 H 7.467800 4.044525 8.888553 2.147345 7.142416 47 H 10.706131 5.068220 13.198766 3.408811 10.746316 48 H 9.523137 5.902198 11.179712 3.409988 8.888018 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708900 5.020596 6.821946 6.255245 7.063174 34 H 7.066275 6.558277 8.293721 7.864126 8.652198 35 H 6.255149 4.669628 7.192833 5.859461 7.028251 36 H 7.706673 6.350819 8.763924 7.593292 8.719444 37 H 6.541375 5.516122 7.632994 6.770996 7.737942 38 H 6.935037 5.329305 7.797760 6.404618 7.571084 39 H 8.812803 7.054090 9.703377 8.131131 9.404825 40 H 11.149471 10.262004 12.389701 11.594129 12.599191 41 H 11.223879 9.516799 12.161596 10.598434 11.881929 42 H 9.152443 8.580864 10.278426 9.771183 10.565858 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583579 8.222378 10.304547 9.046120 10.061684 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382976 3.251867 0.000000 34 H 10.015391 2.606353 1.778875 0.000000 35 H 8.269191 3.059450 4.266356 4.749416 0.000000 36 H 9.998152 2.496823 4.716714 4.527014 1.776029 37 H 9.045568 2.473855 4.854832 4.877628 1.774130 38 H 8.740979 4.034335 2.601023 3.460932 3.492713 39 H 10.555322 4.319345 4.530198 4.581150 3.546233 40 H 13.958040 4.494155 6.149627 4.650794 6.438176 41 H 13.028375 5.806305 6.602088 6.116052 5.556433 42 H 11.840594 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667219 5.397808 5.926898 44 H 11.045025 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844875 5.867839 7.052017 6.736321 46 H 4.596554 5.573831 4.583439 6.086209 3.783265 47 H 2.676188 8.956407 7.685639 9.113509 8.221654 48 H 2.676179 8.048936 6.776276 8.410570 6.060071 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357778 4.701719 43 H 6.815415 5.592396 6.667606 8.347274 9.354872 44 H 7.266354 8.338939 3.662966 4.661074 7.154617 45 H 8.031787 6.782181 7.433333 9.307399 11.178182 46 H 5.501022 4.869562 4.466240 6.052949 9.516962 47 H 9.758063 8.562476 8.810649 10.753761 13.285686 48 H 7.826465 7.161963 6.521059 8.117814 11.943936 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610393 0.000000 44 H 5.807099 4.167826 9.291373 0.000000 45 H 11.654812 9.148494 2.249661 10.009553 0.000000 46 H 8.508386 8.075598 4.798840 7.533000 4.298456 47 H 13.207275 11.061219 4.700574 11.198713 2.451503 48 H 10.550659 10.212768 6.348172 9.066573 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741277 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010836793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2525 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3444 3140. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000003143 -0.000002047 2 9 0.000000285 -0.000002319 -0.000000812 3 9 -0.000000219 0.000001406 -0.000000234 4 8 -0.000000215 0.000001489 0.000000632 5 7 -0.000000066 -0.000001033 0.000003030 6 7 0.000000062 -0.000000220 -0.000001368 7 7 -0.000000180 0.000000300 0.000003818 8 7 -0.000000107 -0.000001150 0.000005282 9 7 -0.000000246 0.000002442 -0.000000042 10 6 -0.000000092 0.000000076 0.000000074 11 6 0.000000117 -0.000000401 -0.000001650 12 6 0.000000116 -0.000001346 0.000001323 13 6 -0.000000115 0.000000390 0.000000029 14 6 -0.000000022 0.000001120 -0.000002844 15 6 0.000000208 -0.000001070 -0.000001705 16 6 0.000000185 -0.000000733 -0.000000515 17 6 -0.000000157 0.000001977 0.000000468 18 6 0.000000227 -0.000001192 -0.000001551 19 6 0.000000135 -0.000000490 -0.000000436 20 6 -0.000000257 0.000002373 0.000000215 21 6 0.000000176 -0.000001925 0.000003809 22 6 0.000000384 -0.000002810 -0.000001855 23 6 -0.000000154 0.000001077 -0.000000092 24 6 0.000000062 -0.000000428 -0.000001220 25 6 -0.000000237 0.000000376 0.000005075 26 6 0.000000159 -0.000001364 -0.000001257 27 6 -0.000000109 0.000001211 -0.000000685 28 6 0.000000175 -0.000000598 -0.000000990 29 6 -0.000000261 0.000001964 -0.000000468 30 6 -0.000000095 0.000001053 -0.000000582 31 6 -0.000000250 0.000001799 -0.000000242 32 1 0.000000257 -0.000001338 -0.000002151 33 1 0.000000121 -0.000001494 0.000001440 34 1 0.000000294 -0.000002489 0.000000854 35 1 -0.000000161 0.000002058 -0.000002446 36 1 -0.000000066 0.000001578 -0.000002907 37 1 0.000000071 0.000000718 -0.000004102 38 1 -0.000000243 0.000001519 0.000001796 39 1 -0.000000395 0.000002947 0.000000641 40 1 0.000000191 -0.000001455 -0.000000833 41 1 -0.000000463 0.000003572 0.000000514 42 1 0.000000262 -0.000003029 0.000003389 43 1 0.000000532 -0.000003821 -0.000001989 44 1 -0.000000369 0.000001201 0.000006067 45 1 0.000000388 -0.000002630 -0.000001606 46 1 -0.000000195 0.000001917 -0.000000641 47 1 0.000000203 -0.000001329 -0.000001081 48 1 -0.000000386 0.000003246 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000026 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= 4.59D-11 DEPred=-1.26D-12 R=-3.64D+01 Trust test=-3.64D+01 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-9.02715440D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09125 0.90875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 -0.00000 0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 0.00000 -0.00000 2.04853 R47 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 -0.00000 0.00000 1.86962 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 -0.00000 -0.00000 -0.00000 -0.00000 2.27457 A6 1.95684 -0.00000 -0.00000 0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 0.00000 -0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 -0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 -0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 -0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 0.00000 -0.00000 1.87695 A24 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 0.00000 1.94530 A26 1.90530 0.00000 -0.00000 0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 -0.00000 0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 0.00000 -0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 -0.00000 1.89054 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 -0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 -0.00000 0.00000 0.00000 2.06647 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09561 0.00000 -0.00000 0.00000 0.00000 2.09561 A54 1.92709 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.072661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714514 2.562694 2 9 0 -3.569186 -1.142768 1.731905 3 9 0 -7.010345 -1.112177 -1.438203 4 8 0 -0.873560 0.290276 -1.258482 5 7 0 -2.130715 2.040708 0.730755 6 7 0 1.550277 -1.017723 0.229856 7 7 0 -1.823379 2.743142 -0.382136 8 7 0 -3.484786 3.761554 0.751167 9 7 0 8.660966 0.929662 -1.670676 10 6 0 -1.561303 -0.209813 -0.138802 11 6 0 -0.886714 -1.562264 0.256168 12 6 0 -1.438145 0.801589 1.025632 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805309 -2.513693 -0.940745 15 6 0 0.478424 -1.383336 0.866202 16 6 0 -3.968980 -0.907492 0.461854 17 6 0 -3.519365 -0.242477 -1.770090 18 6 0 2.652168 -0.968558 1.055223 19 6 0 -5.304170 -1.134884 0.170773 20 6 0 -4.851004 -0.456600 -2.113592 21 6 0 -3.122147 2.659640 1.390312 22 6 0 2.404217 -1.316040 2.361009 23 6 0 -5.722418 -0.899780 -1.130729 24 6 0 3.948877 -0.565543 0.491434 25 6 0 -2.665703 3.762725 -0.326418 26 6 0 5.113804 -0.522451 1.273542 27 6 0 4.033872 -0.212335 -0.863940 28 6 0 6.325758 -0.139187 0.723654 29 6 0 5.240880 0.172558 -1.425724 30 6 0 6.396821 0.211572 -0.633212 31 6 0 7.644695 0.607336 -1.205050 32 1 0 -1.527029 -2.012008 1.020946 33 1 0 -0.380154 1.026613 1.182502 34 1 0 -1.859324 0.401274 1.947619 35 1 0 -0.152185 -2.100507 -1.710758 36 1 0 -1.796840 -2.677956 -1.370255 37 1 0 -0.403919 -3.479708 -0.623572 38 1 0 -1.072264 1.245538 -1.315172 39 1 0 -2.815625 0.095729 -2.522176 40 1 0 -5.989073 -1.482690 0.934830 41 1 0 -5.210879 -0.286108 -3.121964 42 1 0 -3.535537 2.282933 2.315556 43 1 0 3.087328 -1.361053 3.197082 44 1 0 -2.680010 4.529057 -1.089407 45 1 0 5.080886 -0.791442 2.324019 46 1 0 3.135437 -0.244051 -1.469701 47 1 0 7.219367 -0.110076 1.337862 48 1 0 5.294596 0.443743 -2.474776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611008 4.273456 6.297563 0.000000 5 N 5.075912 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130654 4.811923 7 N 5.930661 4.755766 6.548539 2.772488 1.351442 8 N 7.156472 5.002134 6.401262 4.786121 2.189802 9 N 9.352683 12.862704 15.805477 9.564826 11.111331 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672588 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081851 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980078 4.400983 5.660118 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661204 21 C 5.959268 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008938 10.154287 5.140504 5.872912 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641547 11.141223 5.201012 6.619008 25 C 7.072794 5.396002 6.623944 4.017266 2.090255 26 C 4.702403 8.717179 12.437697 6.551350 7.703730 27 C 4.977178 8.087683 11.095684 4.948855 6.754361 28 C 6.077503 9.996683 13.545183 7.479538 8.732923 29 C 6.294682 9.450819 12.318409 6.117859 7.904480 30 C 6.767070 10.331956 13.496385 7.297643 8.827515 31 C 8.191640 11.723468 14.757414 8.524321 10.067798 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270987 3.895893 7.443248 2.596929 2.072904 34 H 3.416328 2.313920 6.347230 3.356059 2.059650 35 H 4.384978 4.944198 6.934367 2.537869 5.198580 36 H 4.784387 3.888626 5.443980 3.110521 5.176052 37 H 3.821413 4.585682 7.064962 3.851811 5.940625 38 H 5.208251 4.606876 6.390208 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851441 40 H 6.938232 2.570356 2.609896 5.841447 5.229045 41 H 8.360962 5.195101 2.599138 4.755747 5.453891 42 H 5.866803 3.475227 6.139361 4.881654 2.131617 43 H 2.446111 6.819353 11.113541 6.186078 6.699457 44 H 8.005955 6.396878 7.120181 4.610761 3.131548 45 H 4.433123 8.677430 12.667085 7.032770 7.909916 46 H 4.909746 7.483980 10.182903 4.049960 6.147723 47 H 6.775522 10.845027 14.532564 8.508628 9.613454 48 H 7.118558 9.938804 12.446161 6.288805 8.243844 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961688 2.254286 0.000000 9 N 7.613555 10.717767 12.704495 0.000000 10 C 3.235824 2.974532 4.501509 10.399030 0.000000 11 C 2.497227 4.452112 5.944580 10.053885 1.562112 12 C 3.588011 2.428959 3.609080 10.453637 1.547259 13 C 4.676165 3.424826 4.416698 11.841533 1.535095 14 C 3.026056 5.383570 7.029998 10.099498 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317760 4.702992 12.939797 2.577683 17 C 5.504730 3.703607 4.731827 12.237003 2.548759 18 C 1.377612 5.989428 7.754264 6.865815 4.444629 19 C 6.855702 5.240296 5.255674 14.236513 3.867899 20 C 6.839810 4.733160 5.278846 13.590115 3.844845 21 C 6.058152 2.198942 1.324473 12.296512 3.606687 22 C 2.315172 6.471041 7.940648 7.774610 4.816445 23 C 7.399810 5.388300 5.502414 14.509312 4.332995 24 C 2.454827 6.710400 8.605264 5.395751 5.557502 25 C 6.398173 1.323693 1.353545 11.752732 4.127464 26 C 3.746105 7.844098 9.620879 4.833157 6.830045 27 C 2.830775 6.578326 8.656245 4.833733 5.641969 28 C 4.880665 8.714301 10.557619 3.511189 7.934391 29 C 4.216428 7.589515 9.682819 3.511438 6.933403 30 C 5.073957 8.604858 10.590799 2.591975 7.984594 31 C 6.468517 9.740805 11.732059 1.163403 9.303495 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968738 2.734495 4.159890 9.481132 2.160950 34 H 4.073038 3.303544 3.919835 11.137673 2.194402 35 H 2.799424 5.293304 7.178514 9.319611 2.833969 36 H 4.064470 5.510480 6.986908 11.066655 2.768336 37 H 3.257083 6.387255 7.988586 10.134648 3.502392 38 H 3.793043 1.917694 4.052204 9.744841 1.934180 39 H 5.279636 3.545859 4.959921 11.538312 2.710563 40 H 7.586500 6.078245 5.814403 15.074208 4.730544 41 H 7.581767 5.306427 5.862090 14.000443 4.714285 42 H 6.411706 3.228129 2.153186 12.902560 4.016871 43 H 3.359291 7.332821 8.684255 7.746475 5.836373 44 H 7.099476 2.103222 2.150451 11.912651 4.961054 45 H 4.111196 8.214953 9.827226 5.633538 7.107915 46 H 2.449448 5.890330 8.050123 5.652385 4.881786 47 H 5.847229 9.636934 11.397921 3.494361 8.904530 48 H 4.844671 7.767364 9.924319 3.495017 7.272363 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906177 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457013 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585993 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583407 7.054604 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688989 8.337942 6.626010 4.732209 27 C 5.223898 5.877202 7.086947 5.359088 4.123815 28 C 7.366373 7.826522 9.445901 7.698093 5.979929 29 C 6.586788 7.142423 8.357151 6.633819 5.509512 30 C 7.548998 8.030354 9.460035 7.706642 6.310262 31 C 8.923411 9.354767 10.760564 9.011840 7.720642 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751533 39 H 3.766807 3.870740 2.131099 3.653954 4.951716 40 H 5.147911 5.092850 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408217 5.626192 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835301 8.594919 6.947815 4.863973 46 H 4.570996 5.313916 6.256717 4.578270 3.716737 47 H 8.305869 8.710978 10.422554 8.681293 6.876334 48 H 7.049164 7.596757 8.616394 6.950433 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782009 4.309084 6.827798 4.543887 4.997724 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925293 7.809833 1.470284 9.276090 9.178014 25 C 4.912314 4.342185 7.250774 5.585273 5.076637 26 C 9.127105 9.158257 2.511239 10.494062 10.524942 27 C 8.141659 7.607457 2.482774 9.440379 8.975651 28 C 10.326687 10.156568 3.780616 11.685560 11.535629 29 C 9.463138 8.776829 3.762802 10.745059 10.134847 30 C 10.483382 9.991466 4.273868 11.805614 11.364486 31 C 11.830077 11.210606 5.702421 13.137782 12.573779 32 H 2.737820 3.858824 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632063 5.471891 5.749144 34 H 2.893270 4.122076 4.798580 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102698 4.405635 5.371484 43 H 7.581469 8.341007 2.220580 8.923392 9.593665 44 H 5.798614 4.892380 7.953322 6.368241 5.533439 45 H 9.240195 9.540828 2.745885 10.611494 10.883334 46 H 7.392144 6.661578 2.670899 8.643593 8.015174 47 H 11.250883 11.180217 4.655769 12.619481 12.558920 48 H 9.811394 8.868674 4.630109 11.037428 10.191873 21 22 23 24 25 21 C 0.000000 22 C 6.876698 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823629 2.538609 9.812088 0.000000 25 C 2.091004 7.662911 5.632883 7.947041 0.000000 26 C 8.830075 3.025596 11.106151 1.403782 9.024596 27 C 8.033586 3.778126 9.784117 1.403217 7.808607 28 C 9.876274 4.409581 12.213754 2.425957 9.857685 29 C 9.168198 4.960033 11.019566 2.426841 8.752819 30 C 10.034861 5.219181 12.180254 2.803777 9.738283 31 C 11.263780 6.624105 13.452012 4.232348 10.818170 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664016 3.871289 34 H 2.646796 4.614958 5.108078 6.065510 4.137734 35 H 6.410641 4.871331 5.727624 4.901477 6.527761 36 H 6.153626 5.781524 4.316185 6.398550 6.582317 37 H 7.009714 4.634092 5.932931 5.355598 7.593208 38 H 3.677139 5.671147 5.124484 5.635219 3.138936 39 H 4.687767 7.285968 3.372922 7.434892 4.276762 40 H 5.058224 8.515226 2.162735 9.990026 6.336396 41 H 5.779349 9.439992 2.145526 9.850679 5.539499 42 H 1.081145 6.945167 5.175807 8.213263 3.150622 43 H 7.614983 1.080595 9.826207 2.948837 8.471453 44 H 3.136752 8.480560 6.223361 8.508593 1.081491 45 H 8.948270 2.727844 11.342769 2.165836 9.368826 46 H 7.467828 4.044525 8.888559 2.147345 7.142449 47 H 10.706119 5.068220 13.198764 3.408811 10.746303 48 H 9.523165 5.902198 11.179718 3.409988 8.888051 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708893 5.020612 6.821942 6.255260 7.063179 34 H 7.066269 6.558288 8.293718 7.864137 8.652203 35 H 6.255153 4.669621 7.192836 5.859455 7.028249 36 H 7.706676 6.350814 8.763926 7.593287 8.719443 37 H 6.541381 5.516111 7.632997 6.770985 7.737939 38 H 6.935031 5.329318 7.797757 6.404631 7.571089 39 H 8.812801 7.054095 9.703375 8.131137 9.404827 40 H 11.149469 10.262008 12.389700 11.594133 12.599193 41 H 11.223877 9.516803 12.161594 10.598438 11.881931 42 H 9.152435 8.580880 10.278422 9.771200 10.565865 43 H 2.917167 4.325205 4.254202 5.325419 5.300665 44 H 9.583569 8.222399 10.304541 9.046143 10.061692 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382983 3.251867 0.000000 34 H 10.015397 2.606352 1.778875 0.000000 35 H 8.269189 3.059450 4.266357 4.749416 0.000000 36 H 9.998151 2.496823 4.716715 4.527014 1.776029 37 H 9.045564 2.473855 4.854832 4.877627 1.774130 38 H 8.740984 4.034335 2.601023 3.460932 3.492714 39 H 10.555324 4.319345 4.530198 4.581150 3.546233 40 H 13.958042 4.494155 6.149627 4.650795 6.438175 41 H 13.028377 5.806306 6.602088 6.116052 5.556432 42 H 11.840603 4.914939 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667217 5.397807 5.926899 44 H 11.045036 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867823 7.052005 6.736328 46 H 4.596554 5.573831 4.583465 6.086227 3.783252 47 H 2.676188 8.956407 7.685631 9.113502 8.221659 48 H 2.676179 8.048935 6.776297 8.410586 6.060062 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931217 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357777 4.701718 43 H 6.815416 5.592396 6.667605 8.347274 9.354873 44 H 7.266355 8.338939 3.662966 4.661075 7.154617 45 H 8.031794 6.782194 7.433321 9.307393 11.178179 46 H 5.501013 4.869543 4.466263 6.052958 9.516969 47 H 9.758068 8.562484 8.810642 10.753758 13.285684 48 H 7.826457 7.161947 6.521078 8.117823 11.943942 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485518 7.610392 0.000000 44 H 5.807099 4.167826 9.291371 0.000000 45 H 11.654808 9.148476 2.249660 10.009531 0.000000 46 H 8.508392 8.075625 4.798841 7.533035 4.298456 47 H 13.207273 11.061208 4.700574 11.198699 2.451503 48 H 10.550665 10.212793 6.348173 9.066608 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009651245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 814 238. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000490 -0.000003108 -0.000002076 2 9 0.000000305 -0.000002322 -0.000000771 3 9 -0.000000143 0.000001419 -0.000000210 4 8 -0.000000211 0.000001479 0.000000613 5 7 0.000000052 -0.000001043 0.000002906 6 7 0.000000104 -0.000000191 -0.000001435 7 7 -0.000000235 0.000000382 0.000003748 8 7 -0.000000081 -0.000001115 0.000005232 9 7 -0.000000271 0.000002440 -0.000000029 10 6 0.000000004 0.000000100 0.000000070 11 6 0.000000132 -0.000000411 -0.000001691 12 6 0.000000110 -0.000001359 0.000001325 13 6 -0.000000017 0.000000421 0.000000026 14 6 -0.000000023 0.000001107 -0.000002852 15 6 0.000000149 -0.000001105 -0.000001625 16 6 0.000000086 -0.000000787 -0.000000383 17 6 -0.000000286 0.000001989 0.000000293 18 6 0.000000226 -0.000001207 -0.000001413 19 6 0.000000062 -0.000000478 -0.000000523 20 6 -0.000000290 0.000002344 0.000000290 21 6 0.000000048 -0.000001855 0.000003887 22 6 0.000000379 -0.000002829 -0.000001882 23 6 -0.000000131 0.000001096 -0.000000142 24 6 0.000000082 -0.000000442 -0.000001164 25 6 -0.000000175 0.000000248 0.000005135 26 6 0.000000208 -0.000001361 -0.000001272 27 6 -0.000000129 0.000001222 -0.000000721 28 6 0.000000130 -0.000000615 -0.000001006 29 6 -0.000000213 0.000001989 -0.000000468 30 6 -0.000000091 0.000001050 -0.000000547 31 6 -0.000000229 0.000001802 -0.000000260 32 1 0.000000236 -0.000001349 -0.000002128 33 1 0.000000133 -0.000001495 0.000001435 34 1 0.000000269 -0.000002512 0.000000885 35 1 -0.000000157 0.000002069 -0.000002446 36 1 -0.000000084 0.000001578 -0.000002911 37 1 0.000000069 0.000000720 -0.000004096 38 1 -0.000000253 0.000001535 0.000001815 39 1 -0.000000371 0.000002944 0.000000652 40 1 0.000000209 -0.000001450 -0.000000823 41 1 -0.000000443 0.000003568 0.000000537 42 1 0.000000242 -0.000003048 0.000003443 43 1 0.000000521 -0.000003815 -0.000002024 44 1 -0.000000375 0.000001191 0.000006077 45 1 0.000000375 -0.000002658 -0.000001620 46 1 -0.000000214 0.000001938 -0.000000650 47 1 0.000000201 -0.000001347 -0.000001091 48 1 -0.000000397 0.000003270 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 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= 1.73D-11 DEPred=-4.07D-12 R=-4.24D+00 Trust test=-4.24D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-6.50939525D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47513 0.52487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 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D115 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.927891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562697 2 9 0 -3.569188 -1.142769 1.731905 3 9 0 -7.010342 -1.112180 -1.438208 4 8 0 -0.873559 0.290277 -1.258479 5 7 0 -2.130718 2.040709 0.730755 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823381 2.743143 -0.382135 8 7 0 -3.484790 3.761553 0.751164 9 7 0 8.660966 0.929657 -1.670681 10 6 0 -1.561303 -0.209813 -0.138800 11 6 0 -0.886713 -1.562262 0.256171 12 6 0 -1.438148 0.801591 1.025633 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805309 -2.513692 -0.940741 15 6 0 0.478424 -1.383333 0.866204 16 6 0 -3.968980 -0.907493 0.461853 17 6 0 -3.519362 -0.242477 -1.770090 18 6 0 2.652169 -0.968555 1.055225 19 6 0 -5.304170 -1.134886 0.170770 20 6 0 -4.851001 -0.456602 -2.113594 21 6 0 -3.122152 2.659640 1.390311 22 6 0 2.404218 -1.316034 2.361011 23 6 0 -5.722416 -0.899782 -1.130732 24 6 0 3.948878 -0.565542 0.491434 25 6 0 -2.665705 3.762726 -0.326418 26 6 0 5.113807 -0.522461 1.273538 27 6 0 4.033870 -0.212326 -0.863938 28 6 0 6.325761 -0.139198 0.723649 29 6 0 5.240878 0.172565 -1.425724 30 6 0 6.396821 0.211569 -0.633215 31 6 0 7.644696 0.607331 -1.205054 32 1 0 -1.527029 -2.012006 1.020949 33 1 0 -0.380157 1.026615 1.182505 34 1 0 -1.859327 0.401275 1.947621 35 1 0 -0.152184 -2.100507 -1.710754 36 1 0 -1.796839 -2.677957 -1.370250 37 1 0 -0.403917 -3.479707 -0.623567 38 1 0 -1.072263 1.245539 -1.315170 39 1 0 -2.815623 0.095729 -2.522175 40 1 0 -5.989074 -1.482693 0.934826 41 1 0 -5.210875 -0.286109 -3.121967 42 1 0 -3.535543 2.282932 2.315553 43 1 0 3.087329 -1.361045 3.197084 44 1 0 -2.680011 4.529058 -1.089408 45 1 0 5.080892 -0.791459 2.324014 46 1 0 3.135433 -0.244035 -1.469697 47 1 0 7.219372 -0.110094 1.337855 48 1 0 5.294592 0.443756 -2.474774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611006 4.273456 6.297563 0.000000 5 N 5.075911 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336732 8.722131 3.130653 4.811925 7 N 5.930659 4.755767 6.548540 2.772488 1.351442 8 N 7.156471 5.002135 6.401262 4.786120 2.189802 9 N 9.352683 12.862706 15.805475 9.564825 11.111336 10 C 3.861512 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372189 4.139045 2.420111 2.919235 14 C 3.916177 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146139 7.839991 3.023757 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612959 2.746971 3.659986 18 C 2.538000 6.260473 9.980078 4.400981 5.660120 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661204 21 C 5.959267 3.843806 6.111070 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140502 5.872913 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641549 11.141222 5.201011 6.619011 25 C 7.072792 5.396003 6.623946 4.017266 2.090255 26 C 4.702403 8.717183 12.437698 6.551351 7.703739 27 C 4.977178 8.087683 11.095681 4.948852 6.754359 28 C 6.077503 9.996688 13.545183 7.479539 8.732931 29 C 6.294682 9.450819 12.318406 6.117856 7.904479 30 C 6.767070 10.331959 13.496383 7.297642 8.827519 31 C 8.191640 11.723471 14.757412 8.524321 10.067802 32 H 2.767165 2.330546 6.076501 3.305045 4.107694 33 H 3.270984 3.895894 7.443248 2.596929 2.072904 34 H 3.416328 2.313921 6.347231 3.356059 2.059650 35 H 4.384979 4.944196 6.934364 2.537870 5.198580 36 H 4.784388 3.888623 5.443978 3.110523 5.176051 37 H 3.821415 4.585680 7.064961 3.851812 5.940625 38 H 5.208248 4.606876 6.390208 0.977354 2.436890 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938234 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475227 6.139360 4.881653 2.131617 43 H 2.446111 6.819356 11.113542 6.186076 6.699457 44 H 8.005952 6.396879 7.120182 4.610761 3.131548 45 H 4.433123 8.677436 12.667088 7.032773 7.909928 46 H 4.909746 7.483978 10.182899 4.049953 6.147715 47 H 6.775522 10.845032 14.532566 8.508630 9.613465 48 H 7.118558 9.938803 12.446156 6.288801 8.243840 6 7 8 9 10 6 N 0.000000 7 N 5.089224 0.000000 8 N 6.961690 2.254286 0.000000 9 N 7.613555 10.717771 12.704502 0.000000 10 C 3.235824 2.974533 4.501509 10.399031 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588013 2.428959 3.609080 10.453641 1.547259 13 C 4.676165 3.424826 4.416698 11.841533 1.535095 14 C 3.026055 5.383570 7.029998 10.099496 2.553918 15 C 1.299030 4.887174 6.495395 8.873540 2.558842 16 C 5.525230 4.317761 4.702992 12.939797 2.577683 17 C 5.504729 3.703607 4.731826 12.237001 2.548759 18 C 1.377612 5.989428 7.754266 6.865815 4.444630 19 C 6.855703 5.240297 5.255675 14.236513 3.867899 20 C 6.839809 4.733160 5.278845 13.590112 3.844845 21 C 6.058154 2.198941 1.324473 12.296519 3.606686 22 C 2.315172 6.471040 7.940649 7.774610 4.816444 23 C 7.399809 5.388301 5.502414 14.509310 4.332995 24 C 2.454827 6.710402 8.605268 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752736 4.127465 26 C 3.746104 7.844105 9.620889 4.833157 6.830047 27 C 2.830774 6.578322 8.656242 4.833733 5.641967 28 C 4.880665 8.714308 10.557629 3.511189 7.934393 29 C 4.216428 7.589512 9.682818 3.511438 6.933401 30 C 5.073957 8.604861 10.590804 2.591975 7.984595 31 C 6.468516 9.740809 11.732065 1.163403 9.303496 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968741 2.734495 4.159890 9.481138 2.160950 34 H 4.073041 3.303544 3.919835 11.137678 2.194402 35 H 2.799423 5.293305 7.178513 9.319609 2.833969 36 H 4.064469 5.510481 6.986907 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134645 3.502392 38 H 3.793042 1.917694 4.052203 9.744841 1.934180 39 H 5.279634 3.545859 4.959919 11.538309 2.710563 40 H 7.586501 6.078246 5.814404 15.074209 4.730544 41 H 7.581765 5.306427 5.862089 14.000440 4.714285 42 H 6.411709 3.228129 2.153186 12.902568 4.016870 43 H 3.359291 7.332819 8.684255 7.746475 5.836372 44 H 7.099476 2.103222 2.150451 11.912654 4.961054 45 H 4.111195 8.214964 9.827241 5.633539 7.107919 46 H 2.449448 5.890319 8.050113 5.652385 4.881782 47 H 5.847229 9.636945 11.397936 3.494361 8.904533 48 H 4.844671 7.767358 9.924313 3.495017 7.272360 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530096 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815228 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749089 4.804724 2.442775 4.687732 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585994 6.197331 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583410 7.054604 5.333732 3.585148 25 C 5.644442 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.688997 8.337944 6.626006 4.732208 27 C 5.223898 5.877201 7.086945 5.359089 4.123815 28 C 7.366372 7.826529 9.445903 7.698089 5.979929 29 C 6.586788 7.142423 8.357149 6.633819 5.509512 30 C 7.548998 8.030358 9.460035 7.706640 6.310261 31 C 8.923411 9.354771 10.760564 9.011838 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239832 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222931 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633716 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982586 45 H 6.362580 6.835311 8.594922 6.947810 4.863973 46 H 4.570996 5.313911 6.256712 4.578273 3.716737 47 H 8.305869 8.710987 10.422557 8.681289 6.876334 48 H 7.049163 7.596754 8.616390 6.950435 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647964 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309083 6.827800 4.543887 4.997723 22 C 6.662684 7.301186 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178012 25 C 4.912315 4.342185 7.250775 5.585275 5.076637 26 C 9.127108 9.158257 2.511239 10.494065 10.524942 27 C 8.141658 7.607453 2.482774 9.440377 8.975647 28 C 10.326690 10.156568 3.780616 11.685562 11.535628 29 C 9.463137 8.776825 3.762801 10.745057 10.134843 30 C 10.483383 9.991464 4.273868 11.805614 11.364484 31 C 11.830078 11.210604 5.702421 13.137782 12.573776 32 H 2.737821 3.858825 4.307627 3.969753 4.826328 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122076 4.798583 4.169404 5.116594 35 H 4.550982 3.846256 4.098335 5.569157 4.994355 36 H 3.348036 3.009738 5.347770 4.130034 3.849011 37 H 4.528145 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657361 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715223 4.803169 7.102702 4.405634 5.371482 43 H 7.581470 8.341006 2.220580 8.923394 9.593665 44 H 5.798615 4.892380 7.953323 6.368243 5.533440 45 H 9.240199 9.540830 2.745885 10.611498 10.883335 46 H 7.392141 6.661572 2.670899 8.643590 8.015169 47 H 11.250886 11.180218 4.655769 12.619484 12.558920 48 H 9.811392 8.868669 4.630109 11.037425 10.191867 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823633 2.538608 9.812088 0.000000 25 C 2.091004 7.662910 5.632884 7.947043 0.000000 26 C 8.830086 3.025596 11.106152 1.403782 9.024605 27 C 8.033584 3.778126 9.784114 1.403217 7.808603 28 C 9.876284 4.409581 12.213755 2.425957 9.857694 29 C 9.168198 4.960033 11.019563 2.426841 8.752816 30 C 10.034867 5.219180 12.180252 2.803777 9.738287 31 C 11.263786 6.624105 13.452011 4.232348 10.818174 32 H 4.950265 4.211275 4.844384 5.688426 6.038171 33 H 3.198201 3.824869 6.132031 4.664020 3.871289 34 H 2.646796 4.614960 5.108078 6.065514 4.137734 35 H 6.410640 4.871330 5.727621 4.901475 6.527761 36 H 6.153625 5.781524 4.316183 6.398548 6.582318 37 H 7.009713 4.634092 5.932930 5.355596 7.593208 38 H 3.677139 5.671144 5.124485 5.635218 3.138936 39 H 4.687765 7.285967 3.372922 7.434890 4.276761 40 H 5.058224 8.515229 2.162735 9.990027 6.336397 41 H 5.779348 9.439991 2.145526 9.850676 5.539499 42 H 1.081145 6.945170 5.175806 8.213268 3.150622 43 H 7.614984 1.080595 9.826208 2.948836 8.471452 44 H 3.136753 8.480559 6.223362 8.508594 1.081491 45 H 8.948285 2.727844 11.342771 2.165836 9.368839 46 H 7.467821 4.044525 8.888554 2.147345 7.142439 47 H 10.706133 5.068220 13.198765 3.408811 10.746315 48 H 9.523161 5.902198 11.179714 3.409988 8.888044 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708902 5.020611 6.821950 6.255261 7.063184 34 H 7.066277 6.558288 8.293726 7.864139 8.652207 35 H 6.255150 4.669622 7.192832 5.859456 7.028248 36 H 7.706673 6.350815 8.763923 7.593287 8.719441 37 H 6.541375 5.516113 7.632992 6.770986 7.737936 38 H 6.935034 5.329313 7.797759 6.404627 7.571088 39 H 8.812800 7.054091 9.703374 8.131132 9.404824 40 H 11.149472 10.262007 12.389703 11.594132 12.599194 41 H 11.223876 9.516798 12.161593 10.598433 11.881927 42 H 9.152446 8.580880 10.278434 9.771201 10.565871 43 H 2.917168 4.325205 4.254202 5.325419 5.300665 44 H 9.583577 8.222394 10.304549 9.046139 10.061695 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382988 3.251866 0.000000 34 H 10.015401 2.606351 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998149 2.496823 4.716715 4.527013 1.776029 37 H 9.045561 2.473855 4.854832 4.877627 1.774130 38 H 8.740984 4.034335 2.601022 3.460932 3.492714 39 H 10.555321 4.319346 4.530198 4.581150 3.546232 40 H 13.958043 4.494156 6.149628 4.650795 6.438173 41 H 13.028373 5.806307 6.602088 6.116052 5.556430 42 H 11.840610 4.914938 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667216 5.397809 5.926899 44 H 11.045039 6.969110 4.766343 5.189957 7.122297 45 H 4.580832 6.844876 5.867835 7.052016 6.736323 46 H 4.596554 5.573831 4.583459 6.086224 3.783256 47 H 2.676188 8.956407 7.685641 9.113512 8.221654 48 H 2.676179 8.048935 6.776296 8.410585 6.060064 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712194 2.412100 0.000000 40 H 4.931214 6.132751 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420176 7.187038 4.508446 5.357775 4.701718 43 H 6.815416 5.592397 6.667602 8.347272 9.354875 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031789 6.782185 7.433325 9.307394 11.178183 46 H 5.501016 4.869549 4.466253 6.052951 9.516966 47 H 9.758064 8.562476 8.810646 10.753758 13.285688 48 H 7.826458 7.161950 6.521072 8.117816 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485518 7.610394 0.000000 44 H 5.807099 4.167826 9.291369 0.000000 45 H 11.654808 9.148491 2.249661 10.009543 0.000000 46 H 8.508386 8.075618 4.798841 7.533023 4.298456 47 H 13.207272 11.061224 4.700574 11.198711 2.451503 48 H 10.550659 10.212790 6.348172 9.066599 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009429286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1276 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000574 -0.000003144 -0.000002144 2 9 0.000000352 -0.000002332 -0.000000665 3 9 -0.000000049 0.000001436 -0.000000184 4 8 -0.000000184 0.000001451 0.000000563 5 7 0.000000102 -0.000001035 0.000002824 6 7 0.000000181 -0.000000212 -0.000001508 7 7 -0.000000173 0.000000468 0.000003680 8 7 -0.000000027 -0.000001098 0.000005248 9 7 -0.000000300 0.000002429 -0.000000015 10 6 0.000000096 0.000000104 0.000000075 11 6 0.000000088 -0.000000385 -0.000001745 12 6 0.000000101 -0.000001382 0.000001328 13 6 0.000000075 0.000000451 0.000000025 14 6 -0.000000024 0.000001068 -0.000002858 15 6 0.000000054 -0.000001077 -0.000001509 16 6 -0.000000051 -0.000000833 -0.000000343 17 6 -0.000000404 0.000002001 0.000000131 18 6 0.000000233 -0.000001245 -0.000001209 19 6 -0.000000001 -0.000000466 -0.000000610 20 6 -0.000000336 0.000002313 0.000000365 21 6 -0.000000076 -0.000001771 0.000003916 22 6 0.000000353 -0.000002804 -0.000001895 23 6 -0.000000114 0.000001111 -0.000000173 24 6 0.000000106 -0.000000458 -0.000001138 25 6 -0.000000206 0.000000101 0.000005186 26 6 0.000000266 -0.000001335 -0.000001284 27 6 -0.000000127 0.000001234 -0.000000800 28 6 0.000000073 -0.000000627 -0.000000987 29 6 -0.000000185 0.000001974 -0.000000451 30 6 -0.000000086 0.000001051 -0.000000547 31 6 -0.000000212 0.000001818 -0.000000275 32 1 0.000000218 -0.000001359 -0.000002106 33 1 0.000000143 -0.000001501 0.000001427 34 1 0.000000241 -0.000002526 0.000000919 35 1 -0.000000145 0.000002088 -0.000002450 36 1 -0.000000096 0.000001578 -0.000002912 37 1 0.000000068 0.000000727 -0.000004096 38 1 -0.000000275 0.000001573 0.000001821 39 1 -0.000000351 0.000002946 0.000000660 40 1 0.000000232 -0.000001447 -0.000000816 41 1 -0.000000427 0.000003570 0.000000555 42 1 0.000000224 -0.000003051 0.000003483 43 1 0.000000490 -0.000003804 -0.000002078 44 1 -0.000000375 0.000001178 0.000006089 45 1 0.000000379 -0.000002631 -0.000001613 46 1 -0.000000221 0.000001917 -0.000000661 47 1 0.000000188 -0.000001323 -0.000001086 48 1 -0.000000392 0.000003258 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000035 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= -7.14D-11 DEPred=-1.93D-12 R= 3.70D+01 Trust test= 3.70D+01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.13969753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55526 0.44474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 -0.00000 0.00000 -0.00000 2.64953 R50 2.05010 0.00000 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A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 -0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 0.00000 -0.00000 0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 -0.00000 -0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 -0.00000 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2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 -0.00000 0.00000 0.00000 2.21202 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 -0.00000 -0.00000 -0.00000 -0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 0.00000 -0.00000 0.00000 0.00000 2.12546 A64 2.08610 -0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 -0.00000 -0.00000 -0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 -0.00000 0.00000 2.10214 A71 2.07102 -0.00000 -0.00000 0.00000 -0.00000 2.07102 A72 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 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0.00000 0.00000 0.00000 1.12360 D44 -0.97643 0.00000 0.00000 0.00000 0.00000 -0.97643 D45 -0.96844 0.00000 -0.00000 -0.00000 -0.00000 -0.96844 D46 -3.05307 0.00000 -0.00000 -0.00000 -0.00000 -3.05307 D47 1.13008 0.00000 -0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00000 0.00000 -3.09928 D49 0.04731 0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 -0.00000 0.00000 0.00000 0.00000 1.12370 D51 -2.01290 -0.00000 0.00000 0.00000 0.00000 -2.01290 D52 -0.98915 0.00000 0.00000 0.00000 0.00000 -0.98915 D53 2.15745 0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00000 0.00000 1.12784 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06328 -0.00000 0.00000 0.00000 0.00000 -3.06328 D57 -1.07246 0.00000 -0.00000 -0.00000 -0.00000 -1.07246 D58 3.10748 0.00000 0.00000 0.00000 0.00000 3.10748 D59 1.01961 0.00000 0.00000 0.00000 0.00000 1.01961 D60 -3.11781 -0.00000 0.00000 0.00000 0.00000 -3.11781 D61 1.06214 -0.00000 0.00000 0.00000 0.00000 1.06214 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92770 -0.00000 0.00000 0.00000 0.00000 1.92770 D64 -1.24523 -0.00000 0.00000 0.00000 0.00000 -1.24523 D65 -2.17224 -0.00000 0.00000 0.00000 0.00000 -2.17224 D66 0.93802 -0.00000 0.00000 0.00000 0.00000 0.93802 D67 -0.11002 -0.00000 0.00000 0.00000 0.00000 -0.11002 D68 3.00024 0.00000 0.00000 0.00000 0.00000 3.00024 D69 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 -0.00000 -0.00000 0.00000 0.00000 -3.12903 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D86 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11818 -0.00000 -0.00000 -0.00000 -0.00000 -3.11819 D90 0.02376 -0.00000 -0.00000 -0.00000 -0.00000 0.02375 D91 0.02249 -0.00000 -0.00000 -0.00000 -0.00000 0.02249 D92 -3.11875 -0.00000 -0.00000 -0.00000 -0.00000 -3.11876 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D102 0.00232 -0.00000 -0.00000 0.00000 -0.00000 0.00232 D103 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D105 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D106 0.00055 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D107 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 -0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 -0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.260947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714516 2.562694 2 9 0 -3.569186 -1.142766 1.731906 3 9 0 -7.010345 -1.112176 -1.438200 4 8 0 -0.873560 0.290274 -1.258483 5 7 0 -2.130714 2.040709 0.730752 6 7 0 1.550276 -1.017723 0.229856 7 7 0 -1.823378 2.743141 -0.382139 8 7 0 -3.484783 3.761555 0.751163 9 7 0 8.660964 0.929668 -1.670675 10 6 0 -1.561303 -0.209814 -0.138803 11 6 0 -0.886714 -1.562265 0.256168 12 6 0 -1.438144 0.801590 1.025630 13 6 0 -3.038211 -0.457602 -0.476238 14 6 0 -0.805310 -2.513695 -0.940744 15 6 0 0.478423 -1.383337 0.866202 16 6 0 -3.968980 -0.907491 0.461855 17 6 0 -3.519365 -0.242478 -1.770090 18 6 0 2.652168 -0.968559 1.055224 19 6 0 -5.304170 -1.134882 0.170775 20 6 0 -4.851005 -0.456602 -2.113591 21 6 0 -3.122145 2.659642 1.390310 22 6 0 2.404217 -1.316042 2.361009 23 6 0 -5.722418 -0.899779 -1.130727 24 6 0 3.948877 -0.565543 0.491435 25 6 0 -2.665701 3.762725 -0.326421 26 6 0 5.113805 -0.522457 1.273541 27 6 0 4.033870 -0.212328 -0.863938 28 6 0 6.325759 -0.139192 0.723653 29 6 0 5.240877 0.172566 -1.425722 30 6 0 6.396820 0.211575 -0.633211 31 6 0 7.644693 0.607340 -1.205049 32 1 0 -1.527030 -2.012008 1.020946 33 1 0 -0.380153 1.026612 1.182500 34 1 0 -1.859323 0.401275 1.947618 35 1 0 -0.152185 -2.100510 -1.710757 36 1 0 -1.796840 -2.677958 -1.370254 37 1 0 -0.403920 -3.479709 -0.623570 38 1 0 -1.072263 1.245535 -1.315174 39 1 0 -2.815626 0.095726 -2.522176 40 1 0 -5.989074 -1.482687 0.934832 41 1 0 -5.210880 -0.286110 -3.121963 42 1 0 -3.535534 2.282935 2.315554 43 1 0 3.087328 -1.361055 3.197082 44 1 0 -2.680008 4.529056 -1.089412 45 1 0 5.080889 -0.791454 2.324017 46 1 0 3.135434 -0.244040 -1.469697 47 1 0 7.219368 -0.110085 1.337860 48 1 0 5.294592 0.443757 -2.474772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611010 4.273457 6.297563 0.000000 5 N 5.075914 3.634009 6.201277 2.932834 0.000000 6 N 2.562360 5.336730 8.722131 3.130654 4.811922 7 N 5.930663 4.755766 6.548539 2.772488 1.351442 8 N 7.156474 5.002134 6.401262 4.786121 2.189802 9 N 9.352683 12.862702 15.805476 9.564824 11.111326 10 C 3.861513 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672589 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420112 2.919235 14 C 3.916176 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229510 1.352117 3.591937 3.738426 3.484739 17 C 6.259411 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980078 4.400984 5.660117 19 C 6.536699 2.333959 2.345283 4.868691 4.524243 20 C 7.405274 4.111171 2.355564 4.136315 4.661205 21 C 5.959269 3.843805 6.111070 4.205489 1.342025 22 C 1.711993 6.008938 10.154286 5.140505 5.872913 23 C 7.497788 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641546 11.141223 5.201012 6.619006 25 C 7.072796 5.396002 6.623944 4.017266 2.090255 26 C 4.702403 8.717179 12.437697 6.551352 7.703732 27 C 4.977178 8.087681 11.095683 4.948852 6.754354 28 C 6.077503 9.996683 13.545183 7.479538 8.732923 29 C 6.294682 9.450816 12.318408 6.117856 7.904473 30 C 6.767070 10.331955 13.496384 7.297642 8.827511 31 C 8.191640 11.723467 14.757413 8.524320 10.067793 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270989 3.895893 7.443248 2.596929 2.072904 34 H 3.416329 2.313920 6.347230 3.356059 2.059650 35 H 4.384978 4.944199 6.934367 2.537869 5.198580 36 H 4.784386 3.888627 5.443981 3.110521 5.176052 37 H 3.821412 4.585683 7.064962 3.851811 5.940625 38 H 5.208253 4.606876 6.390207 0.977354 2.436890 39 H 6.469721 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609896 5.841447 5.229044 41 H 8.360963 5.195101 2.599138 4.755747 5.453891 42 H 5.866804 3.475227 6.139361 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186080 6.699458 44 H 8.005957 6.396877 7.120180 4.610761 3.131548 45 H 4.433124 8.677431 12.667086 7.032773 7.909921 46 H 4.909746 7.483976 10.182902 4.049955 6.147712 47 H 6.775522 10.845027 14.532565 8.508629 9.613455 48 H 7.118558 9.938800 12.446159 6.288800 8.243834 6 7 8 9 10 6 N 0.000000 7 N 5.089222 0.000000 8 N 6.961687 2.254286 0.000000 9 N 7.613555 10.717762 12.704489 0.000000 10 C 3.235823 2.974532 4.501509 10.399028 0.000000 11 C 2.497227 4.452112 5.944580 10.053885 1.562112 12 C 3.588010 2.428959 3.609080 10.453633 1.547259 13 C 4.676165 3.424826 4.416698 11.841532 1.535095 14 C 3.026057 5.383570 7.029998 10.099499 2.553918 15 C 1.299030 4.887174 6.495395 8.873539 2.558842 16 C 5.525230 4.317760 4.702992 12.939795 2.577683 17 C 5.504730 3.703607 4.731827 12.237002 2.548759 18 C 1.377612 5.989427 7.754263 6.865815 4.444629 19 C 6.855702 5.240295 5.255674 14.236512 3.867899 20 C 6.839810 4.733160 5.278846 13.590114 3.844845 21 C 6.058150 2.198942 1.324473 12.296507 3.606687 22 C 2.315172 6.471042 7.940649 7.774611 4.816445 23 C 7.399810 5.388299 5.502414 14.509311 4.332995 24 C 2.454827 6.710398 8.605262 5.395751 5.557501 25 C 6.398171 1.323693 1.353545 11.752726 4.127464 26 C 3.746104 7.844100 9.620881 4.833157 6.830045 27 C 2.830774 6.578319 8.656237 4.833733 5.641966 28 C 4.880665 8.714301 10.557618 3.511189 7.934391 29 C 4.216428 7.589507 9.682810 3.511438 6.933400 30 C 5.073957 8.604854 10.590794 2.591975 7.984593 31 C 6.468516 9.740801 11.732054 1.163403 9.303493 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968736 2.734495 4.159890 9.481128 2.160950 34 H 4.073037 3.303544 3.919835 11.137669 2.194402 35 H 2.799425 5.293304 7.178514 9.319612 2.833969 36 H 4.064470 5.510480 6.986908 11.066656 2.768336 37 H 3.257084 6.387254 7.988586 10.134651 3.502392 38 H 3.793043 1.917694 4.052203 9.744838 1.934180 39 H 5.279636 3.545859 4.959921 11.538311 2.710563 40 H 7.586500 6.078245 5.814402 15.074207 4.730544 41 H 7.581767 5.306427 5.862091 14.000443 4.714285 42 H 6.411704 3.228129 2.153186 12.902554 4.016871 43 H 3.359291 7.332823 8.684255 7.746476 5.836373 44 H 7.099474 2.103222 2.150451 11.912645 4.961053 45 H 4.111196 8.214958 9.827232 5.633539 7.107918 46 H 2.449448 5.890318 8.050111 5.652385 4.881781 47 H 5.847229 9.636937 11.397924 3.494361 8.904531 48 H 4.844671 7.767353 9.924307 3.495017 7.272359 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834909 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439160 22 C 3.914231 4.585994 6.197330 4.757836 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583405 7.054604 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174340 6.688990 8.337942 6.626009 4.732209 27 C 5.223898 5.877196 7.086945 5.359090 4.123814 28 C 7.366373 7.826522 9.445901 7.698092 5.979929 29 C 6.586788 7.142417 8.357149 6.633821 5.509512 30 C 7.548998 8.030351 9.460034 7.706643 6.310261 31 C 8.923411 9.354763 10.760563 9.011841 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150024 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748222 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408218 5.626191 43 H 4.947976 5.465540 7.199425 5.796793 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362580 6.835304 8.594920 6.947813 4.863973 46 H 4.570996 5.313908 6.256713 4.578273 3.716737 47 H 8.305869 8.710979 10.422555 8.681292 6.876334 48 H 7.049163 7.596749 8.616390 6.950436 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160949 2.425644 0.000000 21 C 3.782009 4.309085 6.827797 4.543887 4.997725 22 C 6.662682 7.301187 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925292 7.809833 1.470284 9.276090 9.178014 25 C 4.912314 4.342185 7.250774 5.585273 5.076637 26 C 9.127106 9.158258 2.511240 10.494063 10.524943 27 C 8.141657 7.607455 2.482774 9.440377 8.975650 28 C 10.326687 10.156568 3.780616 11.685560 11.535629 29 C 9.463136 8.776827 3.762802 10.745057 10.134846 30 C 10.483381 9.991465 4.273868 11.805613 11.364486 31 C 11.830075 11.210605 5.702421 13.137781 12.573778 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893270 4.122076 4.798579 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994358 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803172 7.102697 4.405635 5.371485 43 H 7.581468 8.341007 2.220580 8.923392 9.593665 44 H 5.798613 4.892380 7.953322 6.368241 5.533439 45 H 9.240196 9.540830 2.745885 10.611496 10.883336 46 H 7.392141 6.661575 2.670899 8.643591 8.015172 47 H 11.250883 11.180218 4.655769 12.619481 12.558921 48 H 9.811392 8.868671 4.630109 11.037426 10.191870 21 22 23 24 25 21 C 0.000000 22 C 6.876699 0.000000 23 C 5.078044 8.854812 0.000000 24 C 7.823627 2.538609 9.812088 0.000000 25 C 2.091004 7.662912 5.632883 7.947039 0.000000 26 C 8.830076 3.025596 11.106152 1.403782 9.024598 27 C 8.033579 3.778126 9.784116 1.403217 7.808599 28 C 9.876273 4.409581 12.213754 2.425957 9.857685 29 C 9.168190 4.960033 11.019564 2.426841 8.752810 30 C 10.034857 5.219181 12.180253 2.803777 9.738279 31 C 11.263775 6.624105 13.452011 4.232348 10.818164 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824870 6.132031 4.664014 3.871290 34 H 2.646796 4.614958 5.108078 6.065508 4.137734 35 H 6.410641 4.871330 5.727625 4.901477 6.527761 36 H 6.153626 5.781524 4.316185 6.398550 6.582317 37 H 7.009714 4.634091 5.932931 5.355599 7.593208 38 H 3.677139 5.671148 5.124484 5.635219 3.138936 39 H 4.687768 7.285969 3.372922 7.434892 4.276762 40 H 5.058224 8.515226 2.162735 9.990026 6.336395 41 H 5.779349 9.439992 2.145526 9.850679 5.539499 42 H 1.081145 6.945167 5.175808 8.213260 3.150622 43 H 7.614984 1.080595 9.826207 2.948837 8.471454 44 H 3.136752 8.480561 6.223361 8.508592 1.081491 45 H 8.948275 2.727844 11.342770 2.165836 9.368832 46 H 7.467818 4.044525 8.888557 2.147345 7.142437 47 H 10.706121 5.068220 13.198764 3.408811 10.746306 48 H 9.523154 5.902198 11.179716 3.409988 8.888038 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708894 5.020605 6.821942 6.255253 7.063175 34 H 7.066270 6.558283 8.293718 7.864132 8.652200 35 H 6.255152 4.669624 7.192835 5.859457 7.028250 36 H 7.706675 6.350816 8.763926 7.593289 8.719443 37 H 6.541380 5.516115 7.632997 6.770989 7.737941 38 H 6.935033 5.329313 7.797757 6.404626 7.571087 39 H 8.812802 7.054094 9.703376 8.131135 9.404826 40 H 11.149469 10.262006 12.389700 11.594131 12.599192 41 H 11.223878 9.516802 12.161595 10.598436 11.881930 42 H 9.152436 8.580873 10.278421 9.771192 10.565860 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583572 8.222391 10.304542 9.046134 10.061688 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382979 3.251867 0.000000 34 H 10.015393 2.606352 1.778875 0.000000 35 H 8.269190 3.059450 4.266356 4.749416 0.000000 36 H 9.998151 2.496823 4.716714 4.527014 1.776029 37 H 9.045566 2.473855 4.854832 4.877627 1.774130 38 H 8.740982 4.034335 2.601023 3.460932 3.492714 39 H 10.555323 4.319345 4.530199 4.581150 3.546233 40 H 13.958041 4.494155 6.149627 4.650794 6.438176 41 H 13.028376 5.806305 6.602088 6.116052 5.556433 42 H 11.840598 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667218 5.397807 5.926898 44 H 11.045030 6.969109 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867828 7.052008 6.736326 46 H 4.596554 5.573831 4.583455 6.086220 3.783256 47 H 2.676188 8.956407 7.685632 9.113503 8.221658 48 H 2.676179 8.048935 6.776288 8.410579 6.060065 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357778 4.701718 43 H 6.815415 5.592396 6.667606 8.347274 9.354872 44 H 7.266354 8.338939 3.662966 4.661075 7.154616 45 H 8.031792 6.782191 7.433325 9.307396 11.178180 46 H 5.501016 4.869549 4.466255 6.052955 9.516966 47 H 9.758067 8.562482 8.810644 10.753759 13.285684 48 H 7.826460 7.161953 6.521071 8.117820 11.943939 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610391 0.000000 44 H 5.807099 4.167826 9.291373 0.000000 45 H 11.654809 9.148480 2.249661 10.009538 0.000000 46 H 8.508391 8.075614 4.798841 7.533023 4.298456 47 H 13.207274 11.061210 4.700574 11.198702 2.451503 48 H 10.550663 10.212782 6.348173 9.066595 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3010170437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3072 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2121 127. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000399 -0.000003126 -0.000002097 2 9 0.000000282 -0.000002312 -0.000000825 3 9 -0.000000224 0.000001406 -0.000000233 4 8 -0.000000223 0.000001499 0.000000635 5 7 0.000000011 -0.000001018 0.000002957 6 7 0.000000015 -0.000000247 -0.000001313 7 7 -0.000000233 0.000000305 0.000003846 8 7 -0.000000112 -0.000001079 0.000005246 9 7 -0.000000283 0.000002434 -0.000000025 10 6 -0.000000065 0.000000063 0.000000098 11 6 0.000000134 -0.000000387 -0.000001633 12 6 0.000000112 -0.000001325 0.000001307 13 6 -0.000000111 0.000000401 -0.000000013 14 6 -0.000000019 0.000001112 -0.000002850 15 6 0.000000242 -0.000001080 -0.000001708 16 6 0.000000196 -0.000000752 -0.000000443 17 6 -0.000000176 0.000001982 0.000000445 18 6 0.000000203 -0.000001170 -0.000001591 19 6 0.000000126 -0.000000490 -0.000000430 20 6 -0.000000267 0.000002365 0.000000227 21 6 0.000000164 -0.000001960 0.000003818 22 6 0.000000422 -0.000002822 -0.000001848 23 6 -0.000000141 0.000001091 -0.000000145 24 6 0.000000091 -0.000000438 -0.000001175 25 6 -0.000000198 0.000000308 0.000005087 26 6 0.000000180 -0.000001361 -0.000001287 27 6 -0.000000120 0.000001221 -0.000000702 28 6 0.000000134 -0.000000613 -0.000000999 29 6 -0.000000232 0.000001972 -0.000000450 30 6 -0.000000111 0.000001045 -0.000000565 31 6 -0.000000211 0.000001810 -0.000000264 32 1 0.000000259 -0.000001345 -0.000002151 33 1 0.000000108 -0.000001493 0.000001439 34 1 0.000000283 -0.000002494 0.000000862 35 1 -0.000000164 0.000002059 -0.000002442 36 1 -0.000000070 0.000001577 -0.000002910 37 1 0.000000068 0.000000720 -0.000004106 38 1 -0.000000236 0.000001524 0.000001789 39 1 -0.000000390 0.000002945 0.000000651 40 1 0.000000190 -0.000001458 -0.000000824 41 1 -0.000000460 0.000003571 0.000000522 42 1 0.000000236 -0.000003035 0.000003432 43 1 0.000000566 -0.000003816 -0.000001969 44 1 -0.000000375 0.000001203 0.000006074 45 1 0.000000377 -0.000002648 -0.000001603 46 1 -0.000000198 0.000001931 -0.000000641 47 1 0.000000206 -0.000001337 -0.000001086 48 1 -0.000000387 0.000003262 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000020 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= 4.96D-11 DEPred=-1.26D-12 R=-3.93D+01 Trust test=-3.93D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.57211005D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78959 0.21041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 0.00000 -0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 -0.00000 -0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 -0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 0.00000 0.00000 0.00000 0.00000 2.64953 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 0.00000 0.00000 0.00000 0.00000 2.69961 A1 1.56319 -0.00000 -0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 0.00000 0.00000 0.00000 0.00000 1.86962 A3 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 0.00000 -0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 0.00000 0.00000 1.79361 A8 1.79181 -0.00000 0.00000 -0.00000 -0.00000 1.79181 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90848 -0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 0.00000 0.00000 0.00000 1.94259 A16 1.97255 0.00000 -0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 -0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 -0.00000 -0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A25 1.94530 -0.00000 0.00000 0.00000 0.00000 1.94530 A26 1.90530 -0.00000 -0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 -0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 -0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 -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 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.349361D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714507 2.562697 2 9 0 -3.569188 -1.142770 1.731904 3 9 0 -7.010342 -1.112180 -1.438209 4 8 0 -0.873559 0.290278 -1.258478 5 7 0 -2.130718 2.040709 0.730756 6 7 0 1.550277 -1.017722 0.229857 7 7 0 -1.823380 2.743144 -0.382133 8 7 0 -3.484791 3.761553 0.751166 9 7 0 8.660966 0.929655 -1.670681 10 6 0 -1.561303 -0.209812 -0.138800 11 6 0 -0.886713 -1.562262 0.256171 12 6 0 -1.438148 0.801590 1.025634 13 6 0 -3.038210 -0.457602 -0.476238 14 6 0 -0.805308 -2.513692 -0.940741 15 6 0 0.478424 -1.383333 0.866204 16 6 0 -3.968980 -0.907494 0.461852 17 6 0 -3.519362 -0.242476 -1.770090 18 6 0 2.652169 -0.968555 1.055224 19 6 0 -5.304170 -1.134887 0.170769 20 6 0 -4.851001 -0.456601 -2.113594 21 6 0 -3.122152 2.659639 1.390312 22 6 0 2.404218 -1.316034 2.361011 23 6 0 -5.722416 -0.899782 -1.130733 24 6 0 3.948878 -0.565542 0.491433 25 6 0 -2.665705 3.762726 -0.326416 26 6 0 5.113806 -0.522457 1.273539 27 6 0 4.033871 -0.212331 -0.863940 28 6 0 6.325761 -0.139194 0.723650 29 6 0 5.240879 0.172560 -1.425725 30 6 0 6.396822 0.211569 -0.633215 31 6 0 7.644696 0.607330 -1.205054 32 1 0 -1.527029 -2.012006 1.020949 33 1 0 -0.380157 1.026615 1.182506 34 1 0 -1.859328 0.401274 1.947621 35 1 0 -0.152184 -2.100506 -1.710755 36 1 0 -1.796839 -2.677956 -1.370251 37 1 0 -0.403917 -3.479706 -0.623568 38 1 0 -1.072263 1.245539 -1.315168 39 1 0 -2.815622 0.095731 -2.522175 40 1 0 -5.989074 -1.482694 0.934825 41 1 0 -5.210875 -0.286108 -3.121967 42 1 0 -3.535544 2.282931 2.315554 43 1 0 3.087329 -1.361045 3.197084 44 1 0 -2.680011 4.529058 -1.089406 45 1 0 5.080890 -0.791451 2.324016 46 1 0 3.135435 -0.244043 -1.469699 47 1 0 7.219371 -0.110087 1.337856 48 1 0 5.294593 0.443748 -2.474776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611006 4.273457 6.297563 0.000000 5 N 5.075910 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336732 8.722131 3.130653 4.811926 7 N 5.930658 4.755768 6.548541 2.772488 1.351441 8 N 7.156471 5.002135 6.401261 4.786120 2.189802 9 N 9.352683 12.862707 15.805475 9.564825 11.111337 10 C 3.861511 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392956 3.841117 12 C 3.672586 2.969964 6.386109 2.407773 1.449835 13 C 5.017656 2.372190 4.139045 2.420111 2.919235 14 C 3.916177 4.081849 6.380764 2.822740 5.029233 15 C 1.749954 4.146140 7.839991 3.023757 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259411 3.616210 3.612958 2.746971 3.659986 18 C 2.538000 6.260474 9.980078 4.400981 5.660120 19 C 6.536701 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661204 21 C 5.959267 3.843806 6.111069 4.205489 1.342025 22 C 1.711993 6.008941 10.154288 5.140502 5.872912 23 C 7.497790 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641550 11.141222 5.201011 6.619012 25 C 7.072791 5.396004 6.623946 4.017265 2.090255 26 C 4.702403 8.717183 12.437697 6.551350 7.703737 27 C 4.977178 8.087684 11.095682 4.948853 6.754362 28 C 6.077503 9.996688 13.545183 7.479538 8.732930 29 C 6.294682 9.450820 12.318406 6.117857 7.904482 30 C 6.767070 10.331959 13.496383 7.297642 8.827520 31 C 8.191640 11.723471 14.757412 8.524321 10.067803 32 H 2.767166 2.330546 6.076501 3.305045 4.107694 33 H 3.270984 3.895894 7.443248 2.596929 2.072904 34 H 3.416328 2.313921 6.347230 3.356059 2.059650 35 H 4.384979 4.944196 6.934363 2.537870 5.198580 36 H 4.784388 3.888623 5.443977 3.110523 5.176051 37 H 3.821415 4.585680 7.064961 3.851812 5.940625 38 H 5.208248 4.606877 6.390208 0.977354 2.436889 39 H 6.469720 4.494322 4.497744 2.325164 3.851440 40 H 6.938235 2.570356 2.609896 5.841447 5.229046 41 H 8.360963 5.195101 2.599138 4.755746 5.453890 42 H 5.866803 3.475228 6.139359 4.881653 2.131617 43 H 2.446111 6.819356 11.113543 6.186076 6.699457 44 H 8.005952 6.396880 7.120182 4.610761 3.131548 45 H 4.433123 8.677435 12.667087 7.032771 7.909925 46 H 4.909746 7.483979 10.182899 4.049956 6.147720 47 H 6.775522 10.845032 14.532565 8.508628 9.613463 48 H 7.118558 9.938804 12.446157 6.288802 8.243845 6 7 8 9 10 6 N 0.000000 7 N 5.089225 0.000000 8 N 6.961691 2.254286 0.000000 9 N 7.613555 10.717771 12.704503 0.000000 10 C 3.235824 2.974533 4.501509 10.399031 0.000000 11 C 2.497226 4.452112 5.944580 10.053885 1.562112 12 C 3.588014 2.428959 3.609080 10.453642 1.547259 13 C 4.676165 3.424827 4.416698 11.841533 1.535095 14 C 3.026055 5.383571 7.029998 10.099495 2.553918 15 C 1.299030 4.887173 6.495395 8.873540 2.558842 16 C 5.525231 4.317761 4.702992 12.939798 2.577683 17 C 5.504729 3.703607 4.731825 12.237000 2.548759 18 C 1.377612 5.989428 7.754266 6.865815 4.444630 19 C 6.855703 5.240297 5.255675 14.236513 3.867899 20 C 6.839809 4.733160 5.278845 13.590112 3.844845 21 C 6.058155 2.198942 1.324473 12.296520 3.606686 22 C 2.315172 6.471039 7.940649 7.774610 4.816444 23 C 7.399809 5.388301 5.502413 14.509310 4.332995 24 C 2.454827 6.710402 8.605268 5.395751 5.557503 25 C 6.398174 1.323693 1.353545 11.752737 4.127464 26 C 3.746104 7.844103 9.620887 4.833157 6.830046 27 C 2.830774 6.578325 8.656245 4.833733 5.641968 28 C 4.880665 8.714306 10.557628 3.511189 7.934393 29 C 4.216428 7.589515 9.682821 3.511438 6.933402 30 C 5.073957 8.604861 10.590805 2.591975 7.984595 31 C 6.468516 9.740809 11.732066 1.163403 9.303496 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968742 2.734495 4.159890 9.481139 2.160950 34 H 4.073042 3.303544 3.919835 11.137679 2.194402 35 H 2.799423 5.293305 7.178513 9.319609 2.833969 36 H 4.064469 5.510481 6.986907 11.066653 2.768336 37 H 3.257081 6.387255 7.988586 10.134645 3.502392 38 H 3.793043 1.917694 4.052203 9.744841 1.934180 39 H 5.279634 3.545859 4.959918 11.538308 2.710563 40 H 7.586501 6.078247 5.814404 15.074209 4.730544 41 H 7.581765 5.306427 5.862088 14.000439 4.714285 42 H 6.411709 3.228129 2.153186 12.902569 4.016870 43 H 3.359291 7.332819 8.684255 7.746476 5.836372 44 H 7.099476 2.103222 2.150451 11.912655 4.961054 45 H 4.111195 8.214959 9.827237 5.633539 7.107918 46 H 2.449448 5.890325 8.050119 5.652385 4.881784 47 H 5.847229 9.636941 11.397933 3.494361 8.904532 48 H 4.844671 7.767363 9.924319 3.495017 7.272362 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526982 2.530095 0.000000 14 C 1.531158 3.906177 3.070687 0.000000 15 C 1.505907 2.910766 3.876319 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815227 4.491028 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457015 5.914969 4.280826 2.221021 19 C 4.438903 4.407591 2.451919 4.834906 5.829558 20 C 4.749090 4.804723 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634315 6.129024 5.439161 22 C 3.914231 4.585994 6.197330 4.757837 2.438782 23 C 5.074091 5.089159 2.798008 5.178682 6.532381 24 C 4.942848 5.583410 7.054604 5.333732 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174339 6.688996 8.337943 6.626007 4.732209 27 C 5.223898 5.877203 7.086946 5.359087 4.123815 28 C 7.366373 7.826529 9.445902 7.698090 5.979929 29 C 6.586788 7.142426 8.357149 6.633818 5.509512 30 C 7.548998 8.030359 9.460035 7.706640 6.310262 31 C 8.923411 9.354772 10.760564 9.011837 7.720642 32 H 1.094147 2.815004 2.634656 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150025 2.577801 34 H 2.768115 1.089819 2.828873 4.236818 3.133588 35 H 2.167495 4.190906 3.542924 1.090969 2.748221 36 H 2.172176 4.239831 2.696338 1.092975 3.443051 37 H 2.164168 4.703085 4.011773 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787252 3.751532 39 H 3.766807 3.870739 2.131099 3.653954 4.951715 40 H 5.147911 5.092851 3.427756 5.608220 6.468625 41 H 5.633717 5.711318 3.427793 5.397119 7.034027 42 H 5.103222 2.873557 3.943597 6.408216 5.626193 43 H 4.947976 5.465540 7.199426 5.796794 3.498554 44 H 6.490815 4.462021 5.036969 7.289509 6.982585 45 H 6.362580 6.835308 8.594921 6.947812 4.863973 46 H 4.570996 5.313915 6.256714 4.578270 3.716737 47 H 8.305869 8.710986 10.422556 8.681290 6.876334 48 H 7.049163 7.596758 8.616391 6.950433 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647965 6.826228 0.000000 19 C 1.385340 2.783679 8.007075 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782009 4.309082 6.827801 4.543887 4.997722 22 C 6.662684 7.301186 1.373790 8.015560 8.567317 23 C 2.368739 2.386268 8.655450 1.387124 1.386286 24 C 7.925294 7.809832 1.470284 9.276091 9.178012 25 C 4.912315 4.342184 7.250775 5.585275 5.076636 26 C 9.127108 9.158257 2.511239 10.494065 10.524941 27 C 8.141658 7.607454 2.482774 9.440378 8.975648 28 C 10.326689 10.156567 3.780616 11.685562 11.535628 29 C 9.463137 8.776826 3.762802 10.745058 10.134843 30 C 10.483383 9.991464 4.273868 11.805614 11.364484 31 C 11.830078 11.210603 5.702421 13.137782 12.573776 32 H 2.737821 3.858825 4.307628 3.969753 4.826328 33 H 4.140020 4.492552 3.632066 5.471891 5.749143 34 H 2.893271 4.122076 4.798584 4.169404 5.116594 35 H 4.550981 3.846256 4.098335 5.569157 4.994355 36 H 3.348035 3.009738 5.347771 4.130034 3.849011 37 H 4.528144 4.636828 4.296962 5.490139 5.579955 38 H 4.022975 2.899903 4.938863 5.077743 4.220619 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657362 1.083441 3.411882 41 H 3.843460 2.165800 8.929844 3.401653 1.084155 42 H 3.715223 4.803168 7.102703 4.405634 5.371481 43 H 7.581471 8.341006 2.220580 8.923395 9.593665 44 H 5.798615 4.892380 7.953322 6.368243 5.533440 45 H 9.240199 9.540829 2.745885 10.611498 10.883335 46 H 7.392142 6.661574 2.670899 8.643591 8.015169 47 H 11.250886 11.180217 4.655769 12.619484 12.558919 48 H 9.811393 8.868669 4.630109 11.037426 10.191868 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078043 8.854813 0.000000 24 C 7.823634 2.538609 9.812088 0.000000 25 C 2.091004 7.662910 5.632884 7.947043 0.000000 26 C 8.830084 3.025596 11.106152 1.403782 9.024602 27 C 8.033588 3.778126 9.784115 1.403217 7.808606 28 C 9.876283 4.409581 12.213754 2.425957 9.857692 29 C 9.168202 4.960033 11.019563 2.426841 8.752819 30 C 10.034868 5.219181 12.180252 2.803777 9.738287 31 C 11.263788 6.624105 13.452011 4.232348 10.818174 32 H 4.950265 4.211275 4.844384 5.688427 6.038171 33 H 3.198201 3.824869 6.132031 4.664021 3.871289 34 H 2.646796 4.614961 5.108078 6.065515 4.137734 35 H 6.410640 4.871331 5.727621 4.901475 6.527761 36 H 6.153624 5.781524 4.316182 6.398548 6.582318 37 H 7.009713 4.634092 5.932930 5.355595 7.593208 38 H 3.677139 5.671144 5.124485 5.635218 3.138936 39 H 4.687765 7.285967 3.372922 7.434889 4.276760 40 H 5.058224 8.515229 2.162735 9.990028 6.336398 41 H 5.779347 9.439991 2.145526 9.850676 5.539498 42 H 1.081145 6.945170 5.175805 8.213269 3.150622 43 H 7.614984 1.080595 9.826208 2.948837 8.471451 44 H 3.136753 8.480558 6.223363 8.508594 1.081491 45 H 8.948281 2.727844 11.342771 2.165836 9.368835 46 H 7.467826 4.044525 8.888555 2.147345 7.142445 47 H 10.706131 5.068220 13.198765 3.408811 10.746312 48 H 9.523166 5.902198 11.179715 3.409988 8.888049 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141273 8.078497 7.520846 8.394519 33 H 5.708900 5.020615 6.821950 6.255264 7.063185 34 H 7.066277 6.558291 8.293726 7.864141 8.652209 35 H 6.255150 4.669621 7.192833 5.859454 7.028247 36 H 7.706673 6.350814 8.763924 7.593286 8.719441 37 H 6.541377 5.516111 7.632993 6.770984 7.737936 38 H 6.935032 5.329315 7.797758 6.404629 7.571088 39 H 8.812799 7.054091 9.703373 8.131133 9.404824 40 H 11.149472 10.262008 12.389703 11.594132 12.599194 41 H 11.223875 9.516799 12.161592 10.598433 11.881927 42 H 9.152445 8.580883 10.278433 9.771204 10.565873 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583574 8.222397 10.304547 9.046142 10.061696 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382990 3.251866 0.000000 34 H 10.015403 2.606351 1.778875 0.000000 35 H 8.269187 3.059450 4.266358 4.749417 0.000000 36 H 9.998148 2.496823 4.716715 4.527013 1.776029 37 H 9.045560 2.473855 4.854832 4.877627 1.774130 38 H 8.740984 4.034335 2.601022 3.460932 3.492714 39 H 10.555321 4.319347 4.530198 4.581149 3.546232 40 H 13.958043 4.494156 6.149628 4.650795 6.438172 41 H 13.028372 5.806307 6.602088 6.116052 5.556430 42 H 11.840612 4.914938 3.580306 2.546705 6.846371 43 H 6.634977 5.143113 4.667216 5.397809 5.926899 44 H 11.045039 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844876 5.867832 7.052014 6.736325 46 H 4.596554 5.573831 4.583465 6.086228 3.783253 47 H 2.676188 8.956407 7.685639 9.113511 8.221655 48 H 2.676179 8.048935 6.776300 8.410588 6.060061 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990221 4.822130 0.000000 39 H 3.171465 4.712195 2.412100 0.000000 40 H 4.931213 6.132750 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420175 7.187038 4.508445 5.357774 4.701718 43 H 6.815416 5.592397 6.667601 8.347272 9.354876 44 H 7.266356 8.338940 3.662966 4.661074 7.154619 45 H 8.031791 6.782188 7.433323 9.307393 11.178183 46 H 5.501013 4.869545 4.466257 6.052952 9.516967 47 H 9.758065 8.562478 8.810644 10.753757 13.285688 48 H 7.826456 7.161947 6.521075 8.117817 11.943940 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610395 0.000000 44 H 5.807099 4.167826 9.291368 0.000000 45 H 11.654807 9.148488 2.249661 10.009538 0.000000 46 H 8.508387 8.075623 4.798841 7.533029 4.298456 47 H 13.207271 11.061222 4.700574 11.198707 2.451503 48 H 10.550659 10.212795 6.348173 9.066605 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741278 0.0622983 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3009200102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2848 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2258 2095. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000003179 -0.000002137 2 9 0.000000314 -0.000002318 -0.000000740 3 9 -0.000000190 0.000001414 -0.000000221 4 8 -0.000000214 0.000001506 0.000000604 5 7 -0.000000004 -0.000000905 0.000002841 6 7 -0.000000023 -0.000000289 -0.000001282 7 7 -0.000000228 0.000000291 0.000003888 8 7 -0.000000157 -0.000001017 0.000005325 9 7 -0.000000308 0.000002429 -0.000000012 10 6 -0.000000038 0.000000053 0.000000126 11 6 0.000000122 -0.000000357 -0.000001631 12 6 0.000000095 -0.000001321 0.000001327 13 6 -0.000000100 0.000000409 -0.000000045 14 6 -0.000000025 0.000001093 -0.000002855 15 6 0.000000252 -0.000001015 -0.000001717 16 6 0.000000163 -0.000000746 -0.000000505 17 6 -0.000000192 0.000001975 0.000000431 18 6 0.000000198 -0.000001178 -0.000001556 19 6 0.000000074 -0.000000486 -0.000000470 20 6 -0.000000277 0.000002354 0.000000248 21 6 0.000000193 -0.000002039 0.000003865 22 6 0.000000438 -0.000002811 -0.000001805 23 6 -0.000000130 0.000001099 -0.000000130 24 6 0.000000110 -0.000000445 -0.000001175 25 6 -0.000000126 0.000000182 0.000005025 26 6 0.000000230 -0.000001348 -0.000001285 27 6 -0.000000124 0.000001226 -0.000000760 28 6 0.000000105 -0.000000625 -0.000000980 29 6 -0.000000238 0.000001966 -0.000000429 30 6 -0.000000109 0.000001056 -0.000000569 31 6 -0.000000183 0.000001821 -0.000000281 32 1 0.000000257 -0.000001352 -0.000002147 33 1 0.000000094 -0.000001501 0.000001433 34 1 0.000000282 -0.000002489 0.000000861 35 1 -0.000000162 0.000002064 -0.000002438 36 1 -0.000000070 0.000001571 -0.000002912 37 1 0.000000067 0.000000721 -0.000004110 38 1 -0.000000238 0.000001530 0.000001786 39 1 -0.000000394 0.000002934 0.000000648 40 1 0.000000201 -0.000001451 -0.000000819 41 1 -0.000000459 0.000003569 0.000000521 42 1 0.000000221 -0.000003008 0.000003448 43 1 0.000000559 -0.000003812 -0.000001988 44 1 -0.000000392 0.000001216 0.000006069 45 1 0.000000381 -0.000002651 -0.000001594 46 1 -0.000000199 0.000001927 -0.000000640 47 1 0.000000201 -0.000001334 -0.000001083 48 1 -0.000000387 0.000003270 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-5.15742505D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 2.96930386D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 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0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.602394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714526 2.562698 2 9 0 -3.569186 -1.142752 1.731913 3 9 0 -7.010348 -1.112174 -1.438191 4 8 0 -0.873558 0.290259 -1.258489 5 7 0 -2.130704 2.040711 0.730736 6 7 0 1.550274 -1.017727 0.229862 7 7 0 -1.823368 2.743133 -0.382162 8 7 0 -3.484766 3.761562 0.751138 9 7 0 8.660950 0.929703 -1.670668 10 6 0 -1.561301 -0.209820 -0.138804 11 6 0 -0.886716 -1.562270 0.256175 12 6 0 -1.438138 0.801591 1.025622 13 6 0 -3.038210 -0.457606 -0.476236 14 6 0 -0.805314 -2.513707 -0.940732 15 6 0 0.478421 -1.383343 0.866208 16 6 0 -3.968980 -0.907485 0.461860 17 6 0 -3.519365 -0.242490 -1.770089 18 6 0 2.652166 -0.968565 1.055228 19 6 0 -5.304171 -1.134874 0.170783 20 6 0 -4.851006 -0.456612 -2.113588 21 6 0 -3.122130 2.659653 1.390292 22 6 0 2.404217 -1.316052 2.361012 23 6 0 -5.722420 -0.899780 -1.130720 24 6 0 3.948873 -0.565544 0.491438 25 6 0 -2.665687 3.762721 -0.326449 26 6 0 5.113812 -0.522508 1.273531 27 6 0 4.033853 -0.212273 -0.863920 28 6 0 6.325764 -0.139233 0.723644 29 6 0 5.240858 0.172631 -1.425703 30 6 0 6.396811 0.211591 -0.633206 31 6 0 7.644682 0.607367 -1.205043 32 1 0 -1.527033 -2.012007 1.020955 33 1 0 -0.380146 1.026612 1.182489 34 1 0 -1.859318 0.401284 1.947613 35 1 0 -0.152188 -2.100528 -1.710747 36 1 0 -1.796845 -2.677970 -1.370241 37 1 0 -0.403927 -3.479721 -0.623553 38 1 0 -1.072259 1.245520 -1.315186 39 1 0 -2.815625 0.095707 -2.522179 40 1 0 -5.989075 -1.482672 0.934844 41 1 0 -5.210882 -0.286126 -3.121961 42 1 0 -3.535519 2.282955 2.315540 43 1 0 3.087329 -1.361064 3.197085 44 1 0 -2.679993 4.529046 -1.089445 45 1 0 5.080907 -0.791554 2.323995 46 1 0 3.135409 -0.243948 -1.469670 47 1 0 7.219382 -0.110165 1.337840 48 1 0 5.294562 0.443866 -2.474743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611015 4.273456 6.297563 0.000000 5 N 5.075925 3.634009 6.201278 2.932833 0.000000 6 N 2.562360 5.336727 8.722130 3.130651 4.811913 7 N 5.930674 4.755765 6.548538 2.772487 1.351441 8 N 7.156485 5.002135 6.401265 4.786121 2.189802 9 N 9.352683 12.862692 15.805470 9.564812 11.111295 10 C 3.861518 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672599 2.969963 6.386109 2.407773 1.449835 13 C 5.017659 2.372190 4.139045 2.420111 2.919235 14 C 3.916171 4.081854 6.380768 2.822738 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306974 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259414 3.616210 3.612958 2.746971 3.659988 18 C 2.538000 6.260468 9.980077 4.400983 5.660113 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136315 4.661206 21 C 5.959280 3.843806 6.111074 4.205490 1.342025 22 C 1.711993 6.008938 10.154287 5.140509 5.872918 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641542 11.141221 5.201009 6.618995 25 C 7.072807 5.396001 6.623945 4.017265 2.090255 26 C 4.702403 8.717182 12.437701 6.551360 7.703748 27 C 4.977178 8.087666 11.095674 4.948829 6.754305 28 C 6.077503 9.996684 13.545184 7.479542 8.732929 29 C 6.294681 9.450802 12.318398 6.117834 7.904422 30 C 6.767069 10.331947 13.496380 7.297632 8.827487 31 C 8.191640 11.723458 14.757408 8.524309 10.067765 32 H 2.767164 2.330547 6.076499 3.305045 4.107696 33 H 3.271001 3.895893 7.443248 2.596929 2.072904 34 H 3.416339 2.313920 6.347230 3.356059 2.059650 35 H 4.384973 4.944200 6.934370 2.537868 5.198579 36 H 4.784383 3.888631 5.443983 3.110519 5.176052 37 H 3.821404 4.585685 7.064963 3.851810 5.940625 38 H 5.208260 4.606876 6.390208 0.977354 2.436890 39 H 6.469724 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453892 42 H 5.866814 3.475230 6.139368 4.881655 2.131617 43 H 2.446111 6.819353 11.113541 6.186084 6.699464 44 H 8.005968 6.396877 7.120180 4.610760 3.131548 45 H 4.433124 8.677442 12.667094 7.032792 7.909964 46 H 4.909745 7.483954 10.182887 4.049913 6.147633 47 H 6.775522 10.845032 14.532570 8.508639 9.613478 48 H 7.118557 9.938780 12.446145 6.288766 8.243761 6 7 8 9 10 6 N 0.000000 7 N 5.089214 0.000000 8 N 6.961678 2.254286 0.000000 9 N 7.613555 10.717729 12.704448 0.000000 10 C 3.235819 2.974531 4.501510 10.399017 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588002 2.428959 3.609080 10.453611 1.547259 13 C 4.676162 3.424825 4.416700 11.841522 1.535095 14 C 3.026060 5.383568 7.029999 10.099507 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525227 4.317758 4.702994 12.939786 2.577683 17 C 5.504728 3.703605 4.731830 12.236993 2.548759 18 C 1.377612 5.989424 7.754258 6.865815 4.444628 19 C 6.855700 5.240294 5.255677 14.236504 3.867899 20 C 6.839809 4.733159 5.278850 13.590107 3.844845 21 C 6.058141 2.198942 1.324473 12.296471 3.606688 22 C 2.315172 6.471049 7.940654 7.774611 4.816448 23 C 7.399808 5.388298 5.502417 14.509303 4.332995 24 C 2.454826 6.710387 8.605248 5.395751 5.557497 25 C 6.398162 1.323693 1.353545 11.752686 4.127464 26 C 3.746104 7.844119 9.620899 4.833157 6.830052 27 C 2.830774 6.578264 8.656178 4.833733 5.641946 28 C 4.880664 8.714310 10.557625 3.511189 7.934393 29 C 4.216428 7.589451 9.682747 3.511438 6.933380 30 C 5.073957 8.604829 10.590763 2.591975 7.984584 31 C 6.468516 9.740771 11.732016 1.163403 9.303483 32 H 3.329300 4.966680 6.102428 10.940452 2.143384 33 H 2.968727 2.734496 4.159890 9.481103 2.160950 34 H 4.073030 3.303543 3.919835 11.137648 2.194401 35 H 2.799428 5.293301 7.178514 9.319620 2.833969 36 H 4.064473 5.510478 6.986910 11.066663 2.768336 37 H 3.257089 6.387253 7.988587 10.134666 3.502392 38 H 3.793038 1.917693 4.052204 9.744818 1.934180 39 H 5.279634 3.545858 4.959924 11.538302 2.710562 40 H 7.586498 6.078243 5.814405 15.074199 4.730544 41 H 7.581766 5.306426 5.862095 14.000436 4.714285 42 H 6.411696 3.228129 2.153186 12.902519 4.016873 43 H 3.359291 7.332830 8.684261 7.746476 5.836376 44 H 7.099466 2.103222 2.150451 11.912602 4.961053 45 H 4.111195 8.215005 9.827283 5.633539 7.107934 46 H 2.449448 5.890229 8.050020 5.652385 4.881747 47 H 5.847228 9.636963 11.397950 3.494361 8.904539 48 H 4.844671 7.767269 9.924214 3.495017 7.272330 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910764 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815232 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457008 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909983 2.534010 3.634319 6.129026 5.439159 22 C 3.914231 4.585998 6.197332 4.757834 2.438782 23 C 5.074091 5.089159 2.798008 5.178686 6.532380 24 C 4.942847 5.583396 7.054600 5.333737 3.585148 25 C 5.644441 3.478974 4.239383 6.575095 6.147342 26 C 6.174339 6.689002 8.337947 6.626001 4.732208 27 C 5.223898 5.877158 7.086930 5.359108 4.123814 28 C 7.366372 7.826527 9.445903 7.698087 5.979929 29 C 6.586787 7.142379 8.357133 6.633838 5.509511 30 C 7.548997 8.030333 9.460026 7.706649 6.310261 31 C 8.923410 9.354743 10.760554 9.011848 7.720641 32 H 1.094147 2.815006 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190904 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703085 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787250 3.751534 39 H 3.766806 3.870740 2.131098 3.653952 4.951716 40 H 5.147911 5.092850 3.427756 5.608225 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103224 2.873558 3.943603 6.408221 5.626191 43 H 4.947977 5.465545 7.199428 5.796791 3.498554 44 H 6.490814 4.462021 5.036968 7.289507 6.982586 45 H 6.362579 6.835337 8.594933 6.947795 4.863973 46 H 4.570996 5.313847 6.256687 4.578305 3.716736 47 H 8.305868 8.710995 10.422562 8.681282 6.876334 48 H 7.049163 7.596695 8.616367 6.950462 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647961 6.826229 0.000000 19 C 1.385340 2.783679 8.007072 0.000000 20 C 2.759382 1.391800 8.160948 2.425644 0.000000 21 C 3.782012 4.309088 6.827791 4.543890 4.997728 22 C 6.662683 7.301189 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925289 7.809831 1.470284 9.276087 9.178012 25 C 4.912314 4.342186 7.250770 5.585273 5.076638 26 C 9.127109 9.158263 2.511239 10.494066 10.524947 27 C 8.141643 7.607441 2.482774 9.440366 8.975639 28 C 10.326688 10.156571 3.780616 11.685561 11.535631 29 C 9.463121 8.776813 3.762801 10.745045 10.134834 30 C 10.483374 9.991459 4.273867 11.805607 11.364480 31 C 11.830067 11.210597 5.702421 13.137774 12.573771 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492553 3.632058 5.471891 5.749144 34 H 2.893270 4.122076 4.798575 4.169403 5.116594 35 H 4.550986 3.846259 4.098336 5.569163 4.994360 36 H 3.348042 3.009737 5.347772 4.130041 3.849012 37 H 4.528148 4.636827 4.296966 5.490143 5.579955 38 H 4.022974 2.899903 4.938864 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657358 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715229 4.803176 7.102691 4.405641 5.371490 43 H 7.581470 8.341009 2.220580 8.923393 9.593667 44 H 5.798613 4.892380 7.953319 6.368241 5.533439 45 H 9.240208 9.540842 2.745885 10.611505 10.883346 46 H 7.392120 6.661552 2.670899 8.643573 8.015153 47 H 11.250889 11.180225 4.655769 12.619486 12.558927 48 H 9.811371 8.868649 4.630109 11.037408 10.191852 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078048 8.854813 0.000000 24 C 7.823613 2.538609 9.812086 0.000000 25 C 2.091004 7.662918 5.632884 7.947026 0.000000 26 C 8.830092 3.025597 11.106155 1.403782 9.024618 27 C 8.033525 3.778126 9.784105 1.403217 7.808540 28 C 9.876279 4.409581 12.213756 2.425957 9.857694 29 C 9.168134 4.960033 11.019553 2.426841 8.752746 30 C 10.034829 5.219181 12.180248 2.803777 9.738249 31 C 11.263742 6.624105 13.452005 4.232348 10.818129 32 H 4.950268 4.211275 4.844381 5.688427 6.038171 33 H 3.198200 3.824875 6.132031 4.664003 3.871290 34 H 2.646796 4.614962 5.108078 6.065500 4.137734 35 H 6.410641 4.871328 5.727627 4.901479 6.527759 36 H 6.153628 5.781522 4.316187 6.398552 6.582316 37 H 7.009716 4.634087 5.932932 5.355605 7.593207 38 H 3.677140 5.671153 5.124484 5.635212 3.138935 39 H 4.687770 7.285971 3.372922 7.434890 4.276763 40 H 5.058227 8.515226 2.162735 9.990023 6.336396 41 H 5.779353 9.439993 2.145526 9.850677 5.539500 42 H 1.081145 6.945170 5.175814 8.213247 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471461 44 H 3.136753 8.480568 6.223361 8.508579 1.081491 45 H 8.948321 2.727845 11.342779 2.165836 9.368884 46 H 7.467736 4.044524 8.888540 2.147345 7.142343 47 H 10.706144 5.068221 13.198770 3.408811 10.746334 48 H 9.523073 5.902198 11.179700 3.409988 8.887943 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141275 8.078496 7.520847 8.394519 33 H 5.708909 5.020559 6.821947 6.255209 7.063155 34 H 7.066280 6.558249 8.293722 7.864098 8.652183 35 H 6.255143 4.669643 7.192830 5.859475 7.028256 36 H 7.706668 6.350831 8.763921 7.593304 8.719449 37 H 6.541367 5.516148 7.632990 6.771020 7.737953 38 H 6.935045 5.329276 7.797763 6.404589 7.571071 39 H 8.812808 7.054079 9.703379 8.131119 9.404820 40 H 11.149472 10.261996 12.389701 11.594120 12.599186 41 H 11.223882 9.516792 12.161597 10.598425 11.881926 42 H 9.152450 8.580823 10.278425 9.771140 10.565833 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583593 8.222330 10.304552 9.046066 10.061657 45 H 1.084870 3.405098 2.129862 3.874980 3.388649 46 H 3.393644 1.084037 3.872977 2.146716 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382956 3.251868 0.000000 34 H 10.015374 2.606354 1.778875 0.000000 35 H 8.269197 3.059450 4.266354 4.749416 0.000000 36 H 9.998158 2.496823 4.716714 4.527015 1.776029 37 H 9.045580 2.473855 4.854831 4.877628 1.774130 38 H 8.740963 4.034336 2.601023 3.460933 3.492712 39 H 10.555315 4.319343 4.530199 4.581150 3.546233 40 H 13.958034 4.494155 6.149627 4.650794 6.438179 41 H 13.028370 5.806304 6.602088 6.116052 5.556434 42 H 11.840566 4.914943 3.580305 2.546705 6.846374 43 H 6.634977 5.143112 4.667224 5.397811 5.926896 44 H 11.044992 6.969110 4.766343 5.189957 7.122294 45 H 4.580832 6.844874 5.867867 7.052038 6.736307 46 H 4.596554 5.573833 4.583382 6.086168 3.783292 47 H 2.676188 8.956406 7.685651 9.113517 8.221646 48 H 2.676179 8.048937 6.776227 8.410532 6.060092 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990217 4.822129 0.000000 39 H 3.171460 4.712192 2.412100 0.000000 40 H 4.931222 6.132755 6.056463 4.951067 0.000000 41 H 4.521624 6.288713 4.768498 2.498557 4.300578 42 H 6.420183 7.187042 4.508447 5.357781 4.701723 43 H 6.815414 5.592392 6.667612 8.347277 9.354872 44 H 7.266353 8.338938 3.662965 4.661075 7.154616 45 H 8.031775 6.782159 7.433355 9.307408 11.178188 46 H 5.501043 4.869604 4.466190 6.052929 9.516950 47 H 9.758057 8.562465 8.810661 10.753767 13.285688 48 H 7.826483 7.161998 6.521015 8.117796 11.943923 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485520 7.610395 0.000000 44 H 5.807099 4.167826 9.291380 0.000000 45 H 11.654819 9.148523 2.249663 10.009592 0.000000 46 H 8.508373 8.075539 4.798839 7.532924 4.298456 47 H 13.207280 11.061230 4.700575 11.198733 2.451503 48 H 10.550646 10.212708 6.348172 9.066492 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741274 0.0622985 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3014314138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2473 885. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3444 3140. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000003168 -0.000002018 2 9 0.000000283 -0.000002317 -0.000000839 3 9 -0.000000165 0.000001415 -0.000000220 4 8 -0.000000183 0.000001451 0.000000598 5 7 -0.000000006 -0.000001132 0.000003001 6 7 0.000000189 -0.000000174 -0.000001423 7 7 -0.000000164 0.000000421 0.000003755 8 7 -0.000000041 -0.000001154 0.000005224 9 7 -0.000000243 0.000002441 -0.000000044 10 6 -0.000000035 0.000000125 0.000000020 11 6 0.000000098 -0.000000404 -0.000001695 12 6 0.000000111 -0.000001389 0.000001326 13 6 -0.000000030 0.000000406 0.000000093 14 6 -0.000000015 0.000001111 -0.000002849 15 6 0.000000156 -0.000001083 -0.000001650 16 6 0.000000126 -0.000000782 -0.000000333 17 6 -0.000000274 0.000001988 0.000000294 18 6 0.000000231 -0.000001256 -0.000001441 19 6 0.000000115 -0.000000491 -0.000000459 20 6 -0.000000267 0.000002367 0.000000241 21 6 0.000000064 -0.000001787 0.000003812 22 6 0.000000360 -0.000002766 -0.000001914 23 6 -0.000000155 0.000001087 -0.000000148 24 6 0.000000052 -0.000000448 -0.000001148 25 6 -0.000000305 0.000000346 0.000005142 26 6 0.000000156 -0.000001362 -0.000001256 27 6 -0.000000103 0.000001216 -0.000000698 28 6 0.000000152 -0.000000607 -0.000000975 29 6 -0.000000213 0.000001978 -0.000000498 30 6 -0.000000121 0.000001047 -0.000000581 31 6 -0.000000244 0.000001803 -0.000000244 32 1 0.000000218 -0.000001334 -0.000002129 33 1 0.000000166 -0.000001507 0.000001439 34 1 0.000000273 -0.000002517 0.000000890 35 1 -0.000000151 0.000002071 -0.000002452 36 1 -0.000000083 0.000001579 -0.000002906 37 1 0.000000071 0.000000721 -0.000004088 38 1 -0.000000280 0.000001516 0.000001839 39 1 -0.000000378 0.000002957 0.000000633 40 1 0.000000195 -0.000001454 -0.000000831 41 1 -0.000000447 0.000003569 0.000000543 42 1 0.000000259 -0.000003054 0.000003416 43 1 0.000000474 -0.000003819 -0.000002034 44 1 -0.000000360 0.000001168 0.000006095 45 1 0.000000407 -0.000002614 -0.000001641 46 1 -0.000000225 0.000001915 -0.000000656 47 1 0.000000202 -0.000001330 -0.000001089 48 1 -0.000000384 0.000003251 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000028 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 3.32D-11 DEPred=-2.60D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.08934249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18834 0.81166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 -0.00000 0.00000 3.30693 R2 3.23520 -0.00000 -0.00000 0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 -0.00000 0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 -0.00000 0.00000 2.53606 R10 2.45481 0.00000 0.00000 -0.00000 0.00000 2.45481 R11 2.60331 -0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50289 -0.00000 -0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04865 0.00000 0.00000 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1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 -0.00000 -0.00000 0.00000 0.00000 2.19320 A39 2.08305 0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 0.00000 2.06647 A52 2.12111 0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09561 0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 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0.00000 0.00000 0.00314 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D86 3.13895 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D87 -3.14071 0.00000 0.00000 -0.00000 0.00000 -3.14071 D88 -0.00177 -0.00000 -0.00000 -0.00000 -0.00000 -0.00177 D89 -3.11815 -0.00000 -0.00003 -0.00000 -0.00003 -3.11818 D90 0.02379 -0.00000 -0.00003 -0.00000 -0.00003 0.02376 D91 0.02253 -0.00000 -0.00004 -0.00000 -0.00004 0.02250 D92 -3.11871 -0.00000 -0.00004 -0.00000 -0.00004 -3.11875 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D102 0.00233 -0.00000 -0.00001 0.00000 -0.00000 0.00232 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D105 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D106 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00055 D107 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00013 D108 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D110 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D112 -0.00115 0.00000 0.00000 0.00000 0.00000 -0.00115 D113 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D114 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D115 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.369615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714524 2.562694 2 9 0 -3.569186 -1.142761 1.731909 3 9 0 -7.010347 -1.112173 -1.438196 4 8 0 -0.873559 0.290268 -1.258485 5 7 0 -2.130709 2.040709 0.730747 6 7 0 1.550275 -1.017725 0.229857 7 7 0 -1.823374 2.743138 -0.382146 8 7 0 -3.484774 3.761558 0.751157 9 7 0 8.660958 0.929682 -1.670671 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562268 0.256170 12 6 0 -1.438141 0.801589 1.025627 13 6 0 -3.038211 -0.457603 -0.476237 14 6 0 -0.805312 -2.513699 -0.940741 15 6 0 0.478422 -1.383341 0.866203 16 6 0 -3.968980 -0.907488 0.461857 17 6 0 -3.519365 -0.242481 -1.770089 18 6 0 2.652167 -0.968562 1.055224 19 6 0 -5.304171 -1.134878 0.170778 20 6 0 -4.851006 -0.456604 -2.113589 21 6 0 -3.122137 2.659645 1.390306 22 6 0 2.404217 -1.316049 2.361009 23 6 0 -5.722420 -0.899778 -1.130724 24 6 0 3.948875 -0.565544 0.491435 25 6 0 -2.665695 3.762723 -0.326429 26 6 0 5.113805 -0.522467 1.273539 27 6 0 4.033865 -0.212316 -0.863934 28 6 0 6.325758 -0.139198 0.723652 29 6 0 5.240872 0.172582 -1.425717 30 6 0 6.396816 0.211582 -0.633209 31 6 0 7.644689 0.607351 -1.205046 32 1 0 -1.527032 -2.012009 1.020948 33 1 0 -0.380149 1.026611 1.182495 34 1 0 -1.859320 0.401277 1.947616 35 1 0 -0.152187 -2.100516 -1.710755 36 1 0 -1.796843 -2.677962 -1.370251 37 1 0 -0.403923 -3.479714 -0.623566 38 1 0 -1.072262 1.245530 -1.315179 39 1 0 -2.815626 0.095720 -2.522177 40 1 0 -5.989074 -1.482680 0.934837 41 1 0 -5.210881 -0.286114 -3.121962 42 1 0 -3.535526 2.282942 2.315551 43 1 0 3.087328 -1.361064 3.197082 44 1 0 -2.680001 4.529053 -1.089422 45 1 0 5.080891 -0.791475 2.324013 46 1 0 3.135428 -0.244021 -1.469691 47 1 0 7.219369 -0.110098 1.337857 48 1 0 5.294584 0.443783 -2.474765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611012 4.273456 6.297563 0.000000 5 N 5.075919 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811917 7 N 5.930668 4.755765 6.548539 2.772488 1.351441 8 N 7.156479 5.002134 6.401264 4.786121 2.189802 9 N 9.352683 12.862698 15.805475 9.564820 11.111313 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090217 6.369641 2.392957 3.841117 12 C 3.672594 2.969963 6.386109 2.407773 1.449835 13 C 5.017657 2.372190 4.139045 2.420111 2.919235 14 C 3.916173 4.081853 6.380767 2.822738 5.029233 15 C 1.749953 4.146137 7.839991 3.023760 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400983 5.660115 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959274 3.843806 6.111073 4.205490 1.342025 22 C 1.711993 6.008938 10.154286 5.140507 5.872915 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641544 11.141222 5.201011 6.619000 25 C 7.072801 5.396001 6.623945 4.017265 2.090255 26 C 4.702403 8.717178 12.437697 6.551352 7.703731 27 C 4.977178 8.087676 11.095681 4.948846 6.754339 28 C 6.077503 9.996681 13.545183 7.479538 8.732919 29 C 6.294682 9.450812 12.318406 6.117850 7.904457 30 C 6.767070 10.331951 13.496383 7.297638 8.827500 31 C 8.191640 11.723463 14.757412 8.524315 10.067781 32 H 2.767164 2.330547 6.076499 3.305045 4.107695 33 H 3.270995 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347231 3.356059 2.059650 35 H 4.384975 4.944199 6.934369 2.537869 5.198579 36 H 4.784385 3.888629 5.443982 3.110520 5.176052 37 H 3.821408 4.585684 7.064963 3.851811 5.940625 38 H 5.208256 4.606876 6.390207 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866808 3.475229 6.139365 4.881654 2.131617 43 H 2.446111 6.819352 11.113541 6.186082 6.699461 44 H 8.005962 6.396877 7.120180 4.610760 3.131548 45 H 4.433124 8.677432 12.667087 7.032776 7.909926 46 H 4.909746 7.483971 10.182899 4.049945 6.147692 47 H 6.775522 10.845026 14.532565 8.508630 9.613455 48 H 7.118557 9.938795 12.446156 6.288791 8.243813 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613555 10.717748 12.704471 0.000000 10 C 3.235821 2.974532 4.501510 10.399024 0.000000 11 C 2.497226 4.452111 5.944581 10.053885 1.562112 12 C 3.588006 2.428959 3.609080 10.453623 1.547259 13 C 4.676164 3.424825 4.416700 11.841528 1.535095 14 C 3.026058 5.383569 7.029999 10.099503 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317759 4.702993 12.939792 2.577683 17 C 5.504729 3.703606 4.731829 12.236999 2.548759 18 C 1.377612 5.989425 7.754259 6.865815 4.444628 19 C 6.855701 5.240294 5.255676 14.236509 3.867899 20 C 6.839809 4.733159 5.278849 13.590112 3.844845 21 C 6.058146 2.198941 1.324473 12.296491 3.606687 22 C 2.315172 6.471045 7.940650 7.774611 4.816446 23 C 7.399809 5.388299 5.502416 14.509308 4.332995 24 C 2.454827 6.710393 8.605255 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752709 4.127464 26 C 3.746104 7.844101 9.620879 4.833157 6.830045 27 C 2.830774 6.578303 8.656219 4.833733 5.641961 28 C 4.880665 8.714299 10.557613 3.511189 7.934390 29 C 4.216428 7.589490 9.682790 3.511438 6.933394 30 C 5.073957 8.604843 10.590780 2.591975 7.984589 31 C 6.468516 9.740788 11.732037 1.163403 9.303489 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968731 2.734496 4.159890 9.481117 2.160950 34 H 4.073033 3.303543 3.919835 11.137660 2.194402 35 H 2.799426 5.293303 7.178514 9.319616 2.833969 36 H 4.064471 5.510479 6.986909 11.066659 2.768336 37 H 3.257087 6.387254 7.988587 10.134658 3.502392 38 H 3.793041 1.917694 4.052204 9.744830 1.934180 39 H 5.279635 3.545859 4.959923 11.538308 2.710563 40 H 7.586499 6.078244 5.814404 15.074204 4.730544 41 H 7.581766 5.306427 5.862093 14.000441 4.714285 42 H 6.411700 3.228129 2.153186 12.902539 4.016872 43 H 3.359291 7.332826 8.684258 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912627 4.961053 45 H 4.111195 8.214965 9.827238 5.633539 7.107920 46 H 2.449448 5.890296 8.050087 5.652385 4.881773 47 H 5.847229 9.636938 11.397922 3.494361 8.904531 48 H 4.844671 7.767329 9.924280 3.495017 7.272351 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457009 5.914968 4.280828 2.221021 19 C 4.438904 4.407591 2.451919 4.834910 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634318 6.129025 5.439159 22 C 3.914231 4.585995 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583400 7.054602 5.333736 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147342 26 C 6.174340 6.688990 8.337942 6.626009 4.732209 27 C 5.223898 5.877185 7.086941 5.359095 4.123814 28 C 7.366373 7.826519 9.445900 7.698093 5.979929 29 C 6.586788 7.142405 8.357144 6.633826 5.509512 30 C 7.548998 8.030343 9.460031 7.706646 6.310261 31 C 8.923410 9.354755 10.760559 9.011844 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608225 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873557 3.943601 6.408219 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036968 7.289508 6.982586 45 H 6.362580 6.835309 8.594922 6.947810 4.863973 46 H 4.570996 5.313892 6.256707 4.578281 3.716737 47 H 8.305869 8.710979 10.422555 8.681291 6.876334 48 H 7.049163 7.596733 8.616384 6.950443 6.139696 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782011 4.309087 6.827793 4.543889 4.997727 22 C 6.662682 7.301188 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809832 1.470284 9.276089 9.178013 25 C 4.912314 4.342185 7.250771 5.585273 5.076637 26 C 9.127105 9.158258 2.511239 10.494062 10.524943 27 C 8.141653 7.607451 2.482774 9.440374 8.975647 28 C 10.326686 10.156568 3.780616 11.685559 11.535629 29 C 9.463131 8.776823 3.762801 10.745054 10.134843 30 C 10.483378 9.991463 4.273868 11.805611 11.364484 31 C 11.830072 11.210602 5.702421 13.137779 12.573776 32 H 2.737820 3.858822 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632059 5.471891 5.749144 34 H 2.893270 4.122076 4.798576 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348041 3.009738 5.347772 4.130040 3.849012 37 H 4.528147 4.636827 4.296965 5.490142 5.579956 38 H 4.022974 2.899903 4.938865 5.077742 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715227 4.803174 7.102693 4.405638 5.371488 43 H 7.581469 8.341008 2.220580 8.923392 9.593666 44 H 5.798613 4.892380 7.953320 6.368241 5.533440 45 H 9.240198 9.540832 2.745885 10.611497 10.883337 46 H 7.392136 6.661570 2.670899 8.643587 8.015168 47 H 11.250883 11.180218 4.655769 12.619481 12.558921 48 H 9.811386 8.868665 4.630109 11.037421 10.191866 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078046 8.854812 0.000000 24 C 7.823620 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632883 7.947033 0.000000 26 C 8.830075 3.025596 11.106152 1.403782 9.024598 27 C 8.033562 3.778126 9.784113 1.403217 7.808582 28 C 9.876268 4.409581 12.213754 2.425957 9.857681 29 C 9.168172 4.960033 11.019562 2.426841 8.752790 30 C 10.034844 5.219181 12.180251 2.803777 9.738266 31 C 11.263761 6.624105 13.452009 4.232348 10.818149 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198200 3.824872 6.132031 4.664008 3.871290 34 H 2.646796 4.614959 5.108078 6.065504 4.137734 35 H 6.410641 4.871329 5.727626 4.901478 6.527761 36 H 6.153627 5.781523 4.316187 6.398551 6.582317 37 H 7.009715 4.634090 5.932932 5.355602 7.593207 38 H 3.677140 5.671150 5.124484 5.635216 3.138936 39 H 4.687769 7.285970 3.372922 7.434891 4.276763 40 H 5.058225 8.515225 2.162735 9.990024 6.336395 41 H 5.779352 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945167 5.175811 8.213253 3.150622 43 H 7.614985 1.080595 9.826207 2.948837 8.471458 44 H 3.136753 8.480564 6.223361 8.508585 1.081491 45 H 8.948280 2.727844 11.342771 2.165836 9.368840 46 H 7.467796 4.044525 8.888553 2.147345 7.142413 47 H 10.706119 5.068220 13.198765 3.408811 10.746306 48 H 9.523130 5.902198 11.179712 3.409988 8.888011 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810525 6.141274 8.078497 7.520846 8.394519 33 H 5.708894 5.020591 6.821938 6.255239 7.063166 34 H 7.066269 6.558273 8.293715 7.864121 8.652192 35 H 6.255151 4.669629 7.192835 5.859463 7.028253 36 H 7.706674 6.350820 8.763926 7.593293 8.719446 37 H 6.541379 5.516125 7.632998 6.770999 7.737947 38 H 6.935034 5.329303 7.797756 6.404615 7.571080 39 H 8.812803 7.054090 9.703376 8.131131 9.404824 40 H 11.149469 10.262003 12.389699 11.594128 12.599189 41 H 11.223878 9.516800 12.161595 10.598434 11.881929 42 H 9.152433 8.580858 10.278416 9.771175 10.565848 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583572 8.222374 10.304538 9.046113 10.061675 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794721 0.000000 33 H 8.382969 3.251868 0.000000 34 H 10.015385 2.606353 1.778875 0.000000 35 H 8.269193 3.059450 4.266355 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045573 2.473855 4.854831 4.877628 1.774130 38 H 8.740974 4.034335 2.601023 3.460933 3.492713 39 H 10.555320 4.319344 4.530199 4.581150 3.546233 40 H 13.958038 4.494155 6.149627 4.650794 6.438178 41 H 13.028374 5.806304 6.602088 6.116052 5.556434 42 H 11.840583 4.914941 3.580305 2.546705 6.846374 43 H 6.634977 5.143112 4.667221 5.397808 5.926897 44 H 11.045014 6.969110 4.766343 5.189957 7.122295 45 H 4.580832 6.844876 5.867833 7.052011 6.736323 46 H 4.596554 5.573831 4.583436 6.086206 3.783265 47 H 2.676188 8.956407 7.685632 9.113502 8.221657 48 H 2.676179 8.048935 6.776270 8.410565 6.060073 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171461 4.712193 2.412100 0.000000 40 H 4.931220 6.132754 6.056463 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420181 7.187040 4.508447 5.357780 4.701721 43 H 6.815414 5.592394 6.667609 8.347275 9.354872 44 H 7.266354 8.338939 3.662966 4.661075 7.154616 45 H 8.031789 6.782186 7.433330 9.307398 11.178180 46 H 5.501023 4.869563 4.466239 6.052949 9.516962 47 H 9.758066 8.562481 8.810645 10.753760 13.285684 48 H 7.826466 7.161966 6.521055 8.117814 11.943935 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485519 7.610392 0.000000 44 H 5.807099 4.167826 9.291376 0.000000 45 H 11.654811 9.148484 2.249661 10.009546 0.000000 46 H 8.508387 8.075594 4.798840 7.532998 4.298456 47 H 13.207275 11.061207 4.700574 11.198703 2.451503 48 H 10.550660 10.212760 6.348173 9.066566 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011812722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2256 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2723 1900. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000445 -0.000003115 -0.000002055 2 9 0.000000315 -0.000002333 -0.000000727 3 9 -0.000000115 0.000001424 -0.000000204 4 8 -0.000000189 0.000001468 0.000000596 5 7 0.000000148 -0.000001141 0.000002870 6 7 0.000000082 -0.000000204 -0.000001351 7 7 -0.000000239 0.000000428 0.000003714 8 7 -0.000000002 -0.000001093 0.000005108 9 7 -0.000000231 0.000002456 -0.000000049 10 6 0.000000031 0.000000101 0.000000058 11 6 0.000000149 -0.000000407 -0.000001656 12 6 0.000000124 -0.000001372 0.000001310 13 6 0.000000019 0.000000437 0.000000042 14 6 -0.000000022 0.000001107 -0.000002848 15 6 0.000000222 -0.000001090 -0.000001700 16 6 0.000000025 -0.000000798 -0.000000371 17 6 -0.000000339 0.000001993 0.000000222 18 6 0.000000182 -0.000001208 -0.000001494 19 6 0.000000046 -0.000000477 -0.000000541 20 6 -0.000000307 0.000002335 0.000000313 21 6 -0.000000029 -0.000001757 0.000003873 22 6 0.000000417 -0.000002820 -0.000001873 23 6 -0.000000106 0.000001102 -0.000000159 24 6 0.000000075 -0.000000446 -0.000001158 25 6 -0.000000276 0.000000264 0.000005253 26 6 0.000000250 -0.000001354 -0.000001281 27 6 -0.000000114 0.000001234 -0.000000732 28 6 0.000000143 -0.000000593 -0.000001116 29 6 -0.000000120 0.000001997 -0.000000405 30 6 -0.000000021 0.000001067 -0.000000572 31 6 -0.000000447 0.000001732 -0.000000160 32 1 0.000000221 -0.000001349 -0.000002128 33 1 0.000000144 -0.000001498 0.000001435 34 1 0.000000253 -0.000002525 0.000000912 35 1 -0.000000152 0.000002074 -0.000002450 36 1 -0.000000097 0.000001575 -0.000002916 37 1 0.000000068 0.000000723 -0.000004095 38 1 -0.000000271 0.000001537 0.000001835 39 1 -0.000000365 0.000002950 0.000000649 40 1 0.000000215 -0.000001450 -0.000000823 41 1 -0.000000435 0.000003567 0.000000553 42 1 0.000000223 -0.000003075 0.000003491 43 1 0.000000526 -0.000003814 -0.000002014 44 1 -0.000000364 0.000001156 0.000006103 45 1 0.000000372 -0.000002662 -0.000001613 46 1 -0.000000223 0.000001940 -0.000000649 47 1 0.000000174 -0.000001353 -0.000001096 48 1 -0.000000405 0.000003270 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006103 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000032 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -3.14D-11 DEPred=-8.37D-12 R= 3.75D+00 Trust test= 3.75D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.44686451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40523 0.59477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 -0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 -0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 -0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 -0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 0.00000 -0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 -0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 -0.00000 0.00000 -0.00000 -0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 -0.00000 0.00000 0.00000 2.09795 A4 1.91028 -0.00000 0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 -0.00000 0.00000 0.00000 1.79361 A8 1.79181 0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 -0.00000 -0.00000 0.00000 0.00000 1.90848 A14 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A15 1.94259 -0.00000 -0.00000 0.00000 -0.00000 1.94259 A16 1.97255 0.00000 0.00000 -0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 -0.00000 -0.00000 1.85447 A18 1.92016 -0.00000 -0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 -0.00000 -0.00000 0.00000 0.00000 1.87151 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89192 0.00000 -0.00000 0.00000 0.00000 1.89192 A23 1.87695 0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A25 1.94530 0.00000 -0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 -0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 -0.00000 0.00000 0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92647 0.00000 -0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 -0.00000 -0.00000 1.89617 A35 1.89054 0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 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0.00000 -3.14133 D115 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 -0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 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 0.000013 0.000004 NO Predicted change in Energy=-7.155447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714518 2.562699 2 9 0 -3.569187 -1.142760 1.731909 3 9 0 -7.010345 -1.112178 -1.438200 4 8 0 -0.873558 0.290266 -1.258483 5 7 0 -2.130710 2.040710 0.730744 6 7 0 1.550275 -1.017724 0.229861 7 7 0 -1.823371 2.743138 -0.382149 8 7 0 -3.484776 3.761559 0.751147 9 7 0 8.660956 0.929683 -1.670675 10 6 0 -1.561302 -0.209817 -0.138802 11 6 0 -0.886715 -1.562267 0.256175 12 6 0 -1.438143 0.801591 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940734 15 6 0 0.478423 -1.383338 0.866207 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519363 -0.242484 -1.770090 18 6 0 2.652167 -0.968561 1.055227 19 6 0 -5.304170 -1.134880 0.170777 20 6 0 -4.851003 -0.456608 -2.113591 21 6 0 -3.122141 2.659647 1.390298 22 6 0 2.404217 -1.316044 2.361013 23 6 0 -5.722418 -0.899781 -1.130726 24 6 0 3.948875 -0.565543 0.491436 25 6 0 -2.665693 3.762724 -0.326436 26 6 0 5.113811 -0.522490 1.273533 27 6 0 4.033859 -0.212293 -0.863927 28 6 0 6.325763 -0.139220 0.723645 29 6 0 5.240865 0.172606 -1.425712 30 6 0 6.396815 0.211582 -0.633211 31 6 0 7.644687 0.607352 -1.205049 32 1 0 -1.527032 -2.012006 1.020954 33 1 0 -0.380151 1.026613 1.182497 34 1 0 -1.859323 0.401281 1.947617 35 1 0 -0.152187 -2.100520 -1.710749 36 1 0 -1.796842 -2.677965 -1.370243 37 1 0 -0.403923 -3.479715 -0.623557 38 1 0 -1.072260 1.245528 -1.315178 39 1 0 -2.815623 0.095717 -2.522177 40 1 0 -5.989075 -1.482682 0.934835 41 1 0 -5.210878 -0.286119 -3.121964 42 1 0 -3.535532 2.282945 2.315543 43 1 0 3.087329 -1.361055 3.197085 44 1 0 -2.679997 4.529052 -1.089429 45 1 0 5.080902 -0.791518 2.324001 46 1 0 3.135417 -0.243980 -1.469679 47 1 0 7.219379 -0.110139 1.337843 48 1 0 5.294572 0.443824 -2.474755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753074 4.678898 0.000000 4 O 4.611011 4.273457 6.297563 0.000000 5 N 5.075919 3.634011 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722130 3.130651 4.811918 7 N 5.930667 4.755768 6.548542 2.772488 1.351441 8 N 7.156480 5.002136 6.401264 4.786120 2.189802 9 N 9.352683 12.862698 15.805470 9.564816 11.111312 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081851 6.380766 2.822739 5.029233 15 C 1.749954 4.146138 7.839991 3.023759 4.306975 16 C 5.229513 1.352117 3.591937 3.738426 3.484741 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400982 5.660116 19 C 6.536702 2.333959 2.345283 4.868691 4.524245 20 C 7.405276 4.111171 2.355564 4.136315 4.661205 21 C 5.959276 3.843807 6.111072 4.205489 1.342025 22 C 1.711993 6.008940 10.154288 5.140505 5.872916 23 C 7.497790 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641545 11.141221 5.201009 6.619001 25 C 7.072801 5.396004 6.623947 4.017265 2.090255 26 C 4.702403 8.717184 12.437699 6.551356 7.703745 27 C 4.977178 8.087673 11.095676 4.948837 6.754325 28 C 6.077503 9.996686 13.545183 7.479540 8.732931 29 C 6.294682 9.450809 12.318399 6.117841 7.904444 30 C 6.767070 10.331952 13.496380 7.297635 8.827500 31 C 8.191640 11.723463 14.757408 8.524312 10.067780 32 H 2.767165 2.330546 6.076500 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416335 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944198 6.934366 2.537869 5.198579 36 H 4.784385 3.888626 5.443980 3.110521 5.176052 37 H 3.821408 4.585682 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436889 39 H 6.469723 4.494322 4.497744 2.325164 3.851441 40 H 6.938234 2.570356 2.609897 5.841447 5.229046 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866811 3.475229 6.139361 4.881653 2.131617 43 H 2.446111 6.819355 11.113542 6.186080 6.699461 44 H 8.005961 6.396880 7.120184 4.610760 3.131548 45 H 4.433124 8.677442 12.667093 7.032784 7.909952 46 H 4.909745 7.483963 10.182890 4.049927 6.147664 47 H 6.775522 10.845034 14.532568 8.508635 9.613474 48 H 7.118557 9.938788 12.446147 6.288778 8.243791 6 7 8 9 10 6 N 0.000000 7 N 5.089217 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717744 12.704470 0.000000 10 C 3.235821 2.974533 4.501509 10.399022 0.000000 11 C 2.497226 4.452111 5.944581 10.053884 1.562112 12 C 3.588007 2.428959 3.609080 10.453624 1.547259 13 C 4.676163 3.424827 4.416699 11.841526 1.535095 14 C 3.026058 5.383570 7.029998 10.099502 2.553918 15 C 1.299030 4.887173 6.495395 8.873539 2.558842 16 C 5.525228 4.317762 4.702994 12.939790 2.577683 17 C 5.504728 3.703608 4.731827 12.236994 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444628 19 C 6.855701 5.240298 5.255677 14.236507 3.867899 20 C 6.839808 4.733161 5.278847 13.590107 3.844845 21 C 6.058147 2.198941 1.324473 12.296491 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388302 5.502416 14.509305 4.332995 24 C 2.454826 6.710392 8.605256 5.395751 5.557499 25 C 6.398166 1.323693 1.353545 11.752705 4.127465 26 C 3.746104 7.844113 9.620897 4.833157 6.830050 27 C 2.830774 6.578285 8.656202 4.833733 5.641954 28 C 4.880664 8.714308 10.557629 3.511189 7.934394 29 C 4.216428 7.589473 9.682774 3.511437 6.933388 30 C 5.073957 8.604840 10.590780 2.591975 7.984588 31 C 6.468516 9.740784 11.732036 1.163403 9.303488 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968733 2.734495 4.159890 9.481118 2.160950 34 H 4.073036 3.303544 3.919835 11.137662 2.194401 35 H 2.799426 5.293303 7.178513 9.319615 2.833969 36 H 4.064471 5.510481 6.986908 11.066658 2.768336 37 H 3.257086 6.387254 7.988587 10.134657 3.502392 38 H 3.793039 1.917693 4.052203 9.744825 1.934180 39 H 5.279633 3.545860 4.959920 11.538302 2.710563 40 H 7.586499 6.078247 5.814405 15.074202 4.730544 41 H 7.581765 5.306429 5.862091 14.000435 4.714285 42 H 6.411702 3.228129 2.153186 12.902541 4.016871 43 H 3.359291 7.332824 8.684259 7.746476 5.836374 44 H 7.099469 2.103222 2.150451 11.912620 4.961054 45 H 4.111195 8.214989 9.827270 5.633538 7.107929 46 H 2.449447 5.890262 8.050055 5.652385 4.881760 47 H 5.847228 9.636955 11.397947 3.494361 8.904537 48 H 4.844671 7.767301 9.924252 3.495017 7.272341 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105468 1.395976 3.815229 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439160 22 C 3.914231 4.585997 6.197332 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583402 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.689002 8.337946 6.626003 4.732208 27 C 5.223898 5.877175 7.086935 5.359100 4.123814 28 C 7.366372 7.826529 9.445903 7.698088 5.979929 29 C 6.586787 7.142397 8.357138 6.633830 5.509511 30 C 7.548997 8.030343 9.460029 7.706645 6.310261 31 C 8.923410 9.354755 10.760557 9.011843 7.720641 32 H 1.094147 2.815005 2.634655 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133587 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011773 1.093114 2.718957 38 H 3.222931 2.410460 2.733028 3.787252 3.751533 39 H 3.766807 3.870739 2.131099 3.653954 4.951716 40 H 5.147911 5.092851 3.427756 5.608222 6.468624 41 H 5.633716 5.711318 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943599 6.408218 5.626192 43 H 4.947976 5.465543 7.199427 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982585 45 H 6.362580 6.835329 8.594930 6.947800 4.863973 46 H 4.570996 5.313871 6.256696 4.578293 3.716736 47 H 8.305868 8.710994 10.422560 8.681284 6.876334 48 H 7.049163 7.596718 8.616375 6.950451 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826228 0.000000 19 C 1.385340 2.783679 8.007074 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309084 6.827796 4.543889 4.997725 22 C 6.662684 7.301188 1.373790 8.015560 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809831 1.470284 9.276089 9.178011 25 C 4.912316 4.342186 7.250771 5.585276 5.076638 26 C 9.127110 9.158260 2.511240 10.494066 10.524945 27 C 8.141648 7.607444 2.482774 9.440369 8.975640 28 C 10.326689 10.156569 3.780616 11.685562 11.535629 29 C 9.463127 8.776816 3.762801 10.745049 10.134835 30 C 10.483377 9.991459 4.273868 11.805609 11.364480 31 C 11.830071 11.210598 5.702420 13.137777 12.573771 32 H 2.737820 3.858824 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122075 4.798580 4.169403 5.116593 35 H 4.550983 3.846257 4.098336 5.569159 4.994357 36 H 3.348038 3.009738 5.347771 4.130037 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899904 4.938863 5.077743 4.220620 39 H 3.352777 1.084096 6.620214 3.867717 2.148203 40 H 2.152983 3.867064 8.657360 1.083441 3.411882 41 H 3.843460 2.165800 8.929845 3.401653 1.084155 42 H 3.715225 4.803170 7.102697 4.405636 5.371484 43 H 7.581470 8.341008 2.220580 8.923394 9.593666 44 H 5.798616 4.892381 7.953319 6.368244 5.533442 45 H 9.240206 9.540838 2.745885 10.611504 10.883342 46 H 7.392127 6.661558 2.670899 8.643578 8.015157 47 H 11.250889 11.180221 4.655769 12.619486 12.558924 48 H 9.811378 8.868655 4.630109 11.037414 10.191855 21 22 23 24 25 21 C 0.000000 22 C 6.876703 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823623 2.538609 9.812086 0.000000 25 C 2.091004 7.662914 5.632886 7.947032 0.000000 26 C 8.830092 3.025597 11.106154 1.403782 9.024613 27 C 8.033549 3.778126 9.784107 1.403217 7.808563 28 C 9.876284 4.409582 12.213755 2.425957 9.857694 29 C 9.168160 4.960033 11.019555 2.426841 8.752772 30 C 10.034846 5.219181 12.180248 2.803777 9.738263 31 C 11.263761 6.624105 13.452006 4.232348 10.818145 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664011 3.871290 34 H 2.646797 4.614962 5.108078 6.065507 4.137735 35 H 6.410641 4.871329 5.727624 4.901478 6.527761 36 H 6.153626 5.781523 4.316184 6.398551 6.582318 37 H 7.009714 4.634089 5.932931 5.355601 7.593208 38 H 3.677138 5.671148 5.124485 5.635213 3.138935 39 H 4.687766 7.285969 3.372922 7.434889 4.276762 40 H 5.058226 8.515228 2.162735 9.990025 6.336399 41 H 5.779349 9.439992 2.145526 9.850676 5.539501 42 H 1.081145 6.945172 5.175808 8.213258 3.150622 43 H 7.614988 1.080595 9.826208 2.948837 8.471456 44 H 3.136753 8.480562 6.223364 8.508583 1.081491 45 H 8.948310 2.727845 11.342777 2.165836 9.368867 46 H 7.467768 4.044524 8.888544 2.147345 7.142378 47 H 10.706143 5.068221 13.198768 3.408811 10.746327 48 H 9.523107 5.902198 11.179703 3.409988 8.887980 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708908 5.020580 6.821950 6.255230 7.063168 34 H 7.066282 6.558266 8.293726 7.864115 8.652194 35 H 6.255145 4.669635 7.192830 5.859467 7.028252 36 H 7.706669 6.350825 8.763921 7.593297 8.719445 37 H 6.541369 5.516134 7.632990 6.771007 7.737946 38 H 6.935040 5.329289 7.797761 6.404602 7.571077 39 H 8.812804 7.054082 9.703376 8.131123 9.404820 40 H 11.149473 10.262000 12.389702 11.594124 12.599189 41 H 11.223879 9.516793 12.161594 10.598426 11.881924 42 H 9.152452 8.580847 10.278433 9.771165 10.565851 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583586 8.222352 10.304549 9.046092 10.061670 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382970 3.251866 0.000000 34 H 10.015387 2.606352 1.778875 0.000000 35 H 8.269192 3.059450 4.266357 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527013 1.776029 37 H 9.045572 2.473855 4.854831 4.877628 1.774130 38 H 8.740970 4.034335 2.601023 3.460932 3.492714 39 H 10.555316 4.319345 4.530198 4.581150 3.546233 40 H 13.958037 4.494155 6.149627 4.650794 6.438175 41 H 13.028369 5.806306 6.602088 6.116051 5.556432 42 H 11.840586 4.914940 3.580306 2.546705 6.846372 43 H 6.634977 5.143113 4.667220 5.397811 5.926897 44 H 11.045008 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867856 7.052033 6.736313 46 H 4.596554 5.573832 4.583412 6.086190 3.783278 47 H 2.676188 8.956406 7.685649 9.113518 8.221649 48 H 2.676179 8.048936 6.776255 8.410553 6.060081 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990220 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931217 6.132752 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508445 5.357776 4.701720 43 H 6.815414 5.592394 6.667606 8.347274 9.354874 44 H 7.266356 8.338939 3.662965 4.661075 7.154620 45 H 8.031781 6.782169 7.433343 9.307403 11.178188 46 H 5.501032 4.869582 4.466212 6.052936 9.516955 47 H 9.758059 8.562468 8.810654 10.753762 13.285689 48 H 7.826473 7.161979 6.521035 8.117801 11.943928 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610397 0.000000 44 H 5.807101 4.167826 9.291374 0.000000 45 H 11.654815 9.148516 2.249663 10.009573 0.000000 46 H 8.508376 8.075570 4.798840 7.532960 4.298456 47 H 13.207276 11.061233 4.700575 11.198723 2.451503 48 H 10.550648 10.212741 6.348172 9.066531 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012192634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 592. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000477 -0.000003143 -0.000002122 2 9 0.000000292 -0.000002304 -0.000000825 3 9 -0.000000195 0.000001409 -0.000000224 4 8 -0.000000202 0.000001484 0.000000595 5 7 -0.000000102 -0.000001000 0.000003073 6 7 0.000000125 -0.000000247 -0.000001396 7 7 -0.000000085 0.000000314 0.000003678 8 7 -0.000000030 -0.000001212 0.000005317 9 7 -0.000000304 0.000002430 -0.000000016 10 6 -0.000000048 0.000000046 0.000000087 11 6 0.000000069 -0.000000376 -0.000001689 12 6 0.000000113 -0.000001357 0.000001312 13 6 -0.000000098 0.000000412 -0.000000015 14 6 -0.000000027 0.000001086 -0.000002861 15 6 0.000000148 -0.000001065 -0.000001607 16 6 0.000000162 -0.000000781 -0.000000377 17 6 -0.000000191 0.000001983 0.000000403 18 6 0.000000192 -0.000001189 -0.000001429 19 6 0.000000122 -0.000000482 -0.000000458 20 6 -0.000000290 0.000002356 0.000000241 21 6 0.000000089 -0.000001852 0.000003818 22 6 0.000000406 -0.000002819 -0.000001863 23 6 -0.000000142 0.000001102 -0.000000147 24 6 0.000000105 -0.000000444 -0.000001160 25 6 -0.000000293 0.000000316 0.000005149 26 6 0.000000193 -0.000001358 -0.000001275 27 6 -0.000000105 0.000001233 -0.000000767 28 6 0.000000101 -0.000000629 -0.000000950 29 6 -0.000000245 0.000001961 -0.000000449 30 6 -0.000000120 0.000001056 -0.000000602 31 6 -0.000000161 0.000001825 -0.000000284 32 1 0.000000254 -0.000001350 -0.000002131 33 1 0.000000128 -0.000001486 0.000001433 34 1 0.000000269 -0.000002495 0.000000879 35 1 -0.000000154 0.000002073 -0.000002446 36 1 -0.000000069 0.000001580 -0.000002905 37 1 0.000000068 0.000000725 -0.000004103 38 1 -0.000000242 0.000001562 0.000001776 39 1 -0.000000382 0.000002943 0.000000648 40 1 0.000000195 -0.000001456 -0.000000825 41 1 -0.000000458 0.000003572 0.000000523 42 1 0.000000258 -0.000003018 0.000003397 43 1 0.000000527 -0.000003813 -0.000002019 44 1 -0.000000363 0.000001189 0.000006065 45 1 0.000000388 -0.000002632 -0.000001607 46 1 -0.000000204 0.000001920 -0.000000644 47 1 0.000000212 -0.000001325 -0.000001077 48 1 -0.000000386 0.000003258 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000019 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= -2.27D-12 DEPred=-7.16D-12 R= 3.18D-01 Trust test= 3.18D-01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.16097547D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67378 0.32622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 -0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 -0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.227839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714519 2.562697 2 9 0 -3.569186 -1.142760 1.731909 3 9 0 -7.010346 -1.112176 -1.438198 4 8 0 -0.873559 0.290267 -1.258485 5 7 0 -2.130710 2.040710 0.730745 6 7 0 1.550275 -1.017724 0.229859 7 7 0 -1.823373 2.743138 -0.382149 8 7 0 -3.484776 3.761558 0.751151 9 7 0 8.660957 0.929683 -1.670673 10 6 0 -1.561302 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256173 12 6 0 -1.438142 0.801591 1.025627 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805312 -2.513700 -0.940737 15 6 0 0.478422 -1.383339 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242483 -1.770090 18 6 0 2.652167 -0.968561 1.055226 19 6 0 -5.304171 -1.134880 0.170778 20 6 0 -4.851004 -0.456607 -2.113590 21 6 0 -3.122139 2.659647 1.390301 22 6 0 2.404217 -1.316045 2.361011 23 6 0 -5.722419 -0.899780 -1.130725 24 6 0 3.948875 -0.565543 0.491436 25 6 0 -2.665694 3.762723 -0.326434 26 6 0 5.113809 -0.522483 1.273535 27 6 0 4.033861 -0.212301 -0.863929 28 6 0 6.325762 -0.139213 0.723647 29 6 0 5.240868 0.172598 -1.425713 30 6 0 6.396816 0.211582 -0.633210 31 6 0 7.644688 0.607351 -1.205047 32 1 0 -1.527032 -2.012007 1.020952 33 1 0 -0.380150 1.026612 1.182496 34 1 0 -1.859322 0.401279 1.947616 35 1 0 -0.152186 -2.100518 -1.710751 36 1 0 -1.796842 -2.677964 -1.370246 37 1 0 -0.403923 -3.479715 -0.623561 38 1 0 -1.072261 1.245529 -1.315179 39 1 0 -2.815625 0.095718 -2.522177 40 1 0 -5.989074 -1.482681 0.934836 41 1 0 -5.210879 -0.286117 -3.121963 42 1 0 -3.535530 2.282944 2.315546 43 1 0 3.087328 -1.361058 3.197084 44 1 0 -2.679999 4.529052 -1.089427 45 1 0 5.080899 -0.791504 2.324005 46 1 0 3.135421 -0.243994 -1.469683 47 1 0 7.219376 -0.110126 1.337848 48 1 0 5.294577 0.443810 -2.474758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611012 4.273457 6.297563 0.000000 5 N 5.075919 3.634010 6.201278 2.932833 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811918 7 N 5.930668 4.755767 6.548540 2.772488 1.351441 8 N 7.156479 5.002135 6.401264 4.786121 2.189802 9 N 9.352683 12.862698 15.805472 9.564818 11.111312 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672594 2.969964 6.386109 2.407773 1.449835 13 C 5.017658 2.372190 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839991 3.023759 4.306975 16 C 5.229512 1.352117 3.591937 3.738426 3.484740 17 C 6.259413 3.616210 3.612958 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400983 5.660116 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405276 4.111171 2.355564 4.136314 4.661205 21 C 5.959275 3.843806 6.111072 4.205489 1.342025 22 C 1.711993 6.008939 10.154287 5.140506 5.872915 23 C 7.497789 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641545 11.141222 5.201010 6.619001 25 C 7.072801 5.396003 6.623946 4.017265 2.090255 26 C 4.702403 8.717182 12.437699 6.551355 7.703741 27 C 4.977178 8.087674 11.095678 4.948840 6.754330 28 C 6.077503 9.996685 13.545183 7.479540 8.732928 29 C 6.294682 9.450810 12.318402 6.117845 7.904448 30 C 6.767070 10.331952 13.496381 7.297637 8.827501 31 C 8.191640 11.723463 14.757410 8.524314 10.067781 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416334 2.313920 6.347230 3.356059 2.059650 35 H 4.384976 4.944199 6.934367 2.537869 5.198579 36 H 4.784385 3.888627 5.443981 3.110520 5.176052 37 H 3.821409 4.585683 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938233 2.570356 2.609897 5.841447 5.229045 41 H 8.360964 5.195101 2.599138 4.755746 5.453891 42 H 5.866809 3.475229 6.139363 4.881654 2.131617 43 H 2.446111 6.819354 11.113541 6.186081 6.699461 44 H 8.005961 6.396878 7.120183 4.610760 3.131548 45 H 4.433124 8.677438 12.667091 7.032782 7.909943 46 H 4.909745 7.483965 10.182893 4.049933 6.147673 47 H 6.775522 10.845031 14.532567 8.508634 9.613468 48 H 7.118557 9.938790 12.446150 6.288783 8.243798 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717746 12.704471 0.000000 10 C 3.235821 2.974532 4.501509 10.399023 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588006 2.428959 3.609080 10.453624 1.547259 13 C 4.676163 3.424826 4.416699 11.841527 1.535095 14 C 3.026058 5.383569 7.029999 10.099502 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317760 4.702993 12.939791 2.577683 17 C 5.504729 3.703607 4.731828 12.236996 2.548759 18 C 1.377612 5.989425 7.754261 6.865815 4.444628 19 C 6.855701 5.240296 5.255676 14.236507 3.867899 20 C 6.839809 4.733161 5.278848 13.590109 3.844845 21 C 6.058147 2.198942 1.324473 12.296491 3.606687 22 C 2.315172 6.471044 7.940651 7.774611 4.816446 23 C 7.399809 5.388300 5.502416 14.509306 4.332995 24 C 2.454827 6.710393 8.605256 5.395751 5.557499 25 C 6.398167 1.323693 1.353545 11.752707 4.127464 26 C 3.746104 7.844110 9.620891 4.833157 6.830049 27 C 2.830774 6.578292 8.656208 4.833733 5.641956 28 C 4.880664 8.714306 10.557624 3.511189 7.934393 29 C 4.216428 7.589479 9.682780 3.511437 6.933390 30 C 5.073957 8.604842 10.590781 2.591975 7.984589 31 C 6.468516 9.740786 11.732037 1.163403 9.303488 32 H 3.329300 4.966680 6.102427 10.940452 2.143384 33 H 2.968732 2.734495 4.159890 9.481118 2.160950 34 H 4.073034 3.303544 3.919835 11.137661 2.194401 35 H 2.799426 5.293303 7.178513 9.319615 2.833969 36 H 4.064471 5.510480 6.986908 11.066659 2.768336 37 H 3.257086 6.387254 7.988587 10.134657 3.502392 38 H 3.793040 1.917694 4.052203 9.744828 1.934180 39 H 5.279634 3.545859 4.959922 11.538305 2.710562 40 H 7.586499 6.078246 5.814405 15.074203 4.730544 41 H 7.581766 5.306428 5.862092 14.000438 4.714285 42 H 6.411701 3.228129 2.153186 12.902540 4.016871 43 H 3.359291 7.332825 8.684258 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912624 4.961054 45 H 4.111195 8.214982 9.827259 5.633538 7.107926 46 H 2.449447 5.890274 8.050066 5.652385 4.881764 47 H 5.847228 9.636950 11.397939 3.494361 8.904535 48 H 4.844671 7.767311 9.924262 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491027 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583401 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688998 8.337945 6.626005 4.732208 27 C 5.223898 5.877178 7.086937 5.359099 4.123814 28 C 7.366372 7.826526 9.445902 7.698089 5.979929 29 C 6.586787 7.142400 8.357140 6.633829 5.509511 30 C 7.548997 8.030343 9.460030 7.706645 6.310261 31 C 8.923410 9.354755 10.760558 9.011843 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103223 2.873558 3.943600 6.408218 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835322 8.594927 6.947804 4.863973 46 H 4.570996 5.313878 6.256700 4.578289 3.716736 47 H 8.305868 8.710989 10.422558 8.681286 6.876334 48 H 7.049163 7.596723 8.616378 6.950448 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782010 4.309085 6.827795 4.543889 4.997726 22 C 6.662683 7.301188 1.373790 8.015559 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809831 1.470284 9.276089 9.178012 25 C 4.912315 4.342186 7.250771 5.585275 5.076638 26 C 9.127108 9.158260 2.511240 10.494065 10.524944 27 C 8.141650 7.607447 2.482774 9.440371 8.975643 28 C 10.326688 10.156569 3.780616 11.685561 11.535630 29 C 9.463129 8.776819 3.762801 10.745051 10.134838 30 C 10.483378 9.991461 4.273868 11.805610 11.364482 31 C 11.830071 11.210600 5.702420 13.137777 12.573773 32 H 2.737820 3.858823 4.307628 3.969752 4.826326 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550984 3.846258 4.098336 5.569161 4.994358 36 H 3.348039 3.009738 5.347772 4.130038 3.849012 37 H 4.528146 4.636827 4.296965 5.490141 5.579955 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620215 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715226 4.803172 7.102695 4.405637 5.371485 43 H 7.581469 8.341008 2.220580 8.923393 9.593666 44 H 5.798615 4.892381 7.953320 6.368243 5.533441 45 H 9.240203 9.540836 2.745885 10.611501 10.883341 46 H 7.392130 6.661562 2.670899 8.643581 8.015161 47 H 11.250887 11.180221 4.655769 12.619484 12.558923 48 H 9.811381 8.868659 4.630109 11.037416 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823622 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632885 7.947033 0.000000 26 C 8.830086 3.025596 11.106153 1.403782 9.024608 27 C 8.033553 3.778126 9.784110 1.403217 7.808570 28 C 9.876279 4.409581 12.213755 2.425957 9.857690 29 C 9.168164 4.960033 11.019558 2.426841 8.752779 30 C 10.034845 5.219181 12.180250 2.803777 9.738265 31 C 11.263761 6.624105 13.452007 4.232348 10.818147 32 H 4.950266 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664010 3.871289 34 H 2.646796 4.614961 5.108078 6.065505 4.137734 35 H 6.410641 4.871329 5.727625 4.901478 6.527761 36 H 6.153627 5.781523 4.316185 6.398551 6.582317 37 H 7.009714 4.634089 5.932931 5.355601 7.593208 38 H 3.677139 5.671149 5.124484 5.635215 3.138935 39 H 4.687768 7.285969 3.372922 7.434890 4.276762 40 H 5.058226 8.515227 2.162735 9.990024 6.336397 41 H 5.779350 9.439992 2.145526 9.850677 5.539500 42 H 1.081145 6.945170 5.175809 8.213256 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471457 44 H 3.136752 8.480563 6.223363 8.508585 1.081491 45 H 8.948300 2.727845 11.342775 2.165836 9.368859 46 H 7.467777 4.044524 8.888547 2.147345 7.142390 47 H 10.706135 5.068220 13.198767 3.408811 10.746321 48 H 9.523115 5.902198 11.179707 3.409988 8.887991 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708903 5.020584 6.821946 6.255233 7.063167 34 H 7.066277 6.558268 8.293722 7.864117 8.652193 35 H 6.255147 4.669633 7.192832 5.859466 7.028252 36 H 7.706671 6.350823 8.763923 7.593296 8.719445 37 H 6.541373 5.516131 7.632993 6.771004 7.737946 38 H 6.935039 5.329294 7.797760 6.404607 7.571079 39 H 8.812804 7.054085 9.703376 8.131126 9.404822 40 H 11.149471 10.262001 12.389701 11.594125 12.599189 41 H 11.223879 9.516796 12.161595 10.598429 11.881927 42 H 9.152446 8.580850 10.278427 9.771168 10.565850 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583582 8.222360 10.304546 9.046100 10.061673 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382969 3.251867 0.000000 34 H 10.015386 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854831 4.877628 1.774130 38 H 8.740972 4.034335 2.601023 3.460932 3.492713 39 H 10.555318 4.319345 4.530198 4.581150 3.546233 40 H 13.958038 4.494155 6.149627 4.650795 6.438176 41 H 13.028372 5.806305 6.602088 6.116052 5.556433 42 H 11.840585 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667220 5.397810 5.926897 44 H 11.045011 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867849 7.052025 6.736316 46 H 4.596554 5.573832 4.583420 6.086195 3.783274 47 H 2.676188 8.956406 7.685643 9.113512 8.221651 48 H 2.676179 8.048936 6.776260 8.410557 6.060078 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171462 4.712193 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187040 4.508446 5.357778 4.701720 43 H 6.815414 5.592394 6.667608 8.347275 9.354873 44 H 7.266355 8.338939 3.662965 4.661075 7.154618 45 H 8.031783 6.782174 7.433339 9.307401 11.178185 46 H 5.501029 4.869576 4.466222 6.052941 9.516957 47 H 9.758061 8.562472 8.810652 10.753762 13.285687 48 H 7.826471 7.161974 6.521043 8.117806 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654814 9.148505 2.249662 10.009564 0.000000 46 H 8.508380 8.075578 4.798840 7.532973 4.298456 47 H 13.207276 11.061224 4.700575 11.198718 2.451503 48 H 10.550653 10.212747 6.348172 9.066543 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741275 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012089338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1634 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1634 995. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000509 -0.000003125 -0.000002111 2 9 0.000000268 -0.000002298 -0.000000884 3 9 -0.000000241 0.000001405 -0.000000240 4 8 -0.000000181 0.000001484 0.000000607 5 7 -0.000000224 -0.000001012 0.000003233 6 7 0.000000145 -0.000000205 -0.000001447 7 7 -0.000000048 0.000000293 0.000003676 8 7 -0.000000019 -0.000001285 0.000005365 9 7 -0.000000279 0.000002436 -0.000000030 10 6 -0.000000109 0.000000058 0.000000066 11 6 0.000000063 -0.000000381 -0.000001716 12 6 0.000000124 -0.000001354 0.000001292 13 6 -0.000000163 0.000000390 0.000000006 14 6 -0.000000032 0.000001092 -0.000002861 15 6 0.000000117 -0.000001103 -0.000001575 16 6 0.000000257 -0.000000753 -0.000000382 17 6 -0.000000136 0.000001982 0.000000471 18 6 0.000000227 -0.000001219 -0.000001371 19 6 0.000000147 -0.000000489 -0.000000411 20 6 -0.000000253 0.000002378 0.000000185 21 6 0.000000164 -0.000001875 0.000003731 22 6 0.000000370 -0.000002820 -0.000001867 23 6 -0.000000164 0.000001082 -0.000000121 24 6 0.000000093 -0.000000442 -0.000001179 25 6 -0.000000343 0.000000448 0.000005092 26 6 0.000000201 -0.000001368 -0.000001254 27 6 -0.000000080 0.000001249 -0.000000775 28 6 0.000000123 -0.000000617 -0.000001020 29 6 -0.000000186 0.000001979 -0.000000415 30 6 -0.000000102 0.000001070 -0.000000641 31 6 -0.000000276 0.000001790 -0.000000224 32 1 0.000000259 -0.000001346 -0.000002131 33 1 0.000000147 -0.000001492 0.000001437 34 1 0.000000281 -0.000002495 0.000000860 35 1 -0.000000156 0.000002070 -0.000002442 36 1 -0.000000061 0.000001580 -0.000002902 37 1 0.000000073 0.000000720 -0.000004101 38 1 -0.000000252 0.000001537 0.000001802 39 1 -0.000000396 0.000002944 0.000000639 40 1 0.000000185 -0.000001457 -0.000000825 41 1 -0.000000468 0.000003571 0.000000515 42 1 0.000000277 -0.000003005 0.000003351 43 1 0.000000520 -0.000003808 -0.000002032 44 1 -0.000000358 0.000001191 0.000006062 45 1 0.000000385 -0.000002652 -0.000001613 46 1 -0.000000218 0.000001934 -0.000000644 47 1 0.000000208 -0.000001345 -0.000001077 48 1 -0.000000397 0.000003266 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000033 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= -3.68D-11 DEPred=-1.23D-12 R= 3.00D+01 Trust test= 3.00D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-8.74847062D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45815 0.54185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 0.00000 2.65691 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 -0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 0.00000 0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 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1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 0.00000 0.00000 0.00000 2.10795 A38 2.19320 0.00000 -0.00000 0.00000 -0.00000 2.19320 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 -0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 0.00000 -0.00000 0.00000 2.20556 A48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09561 0.00000 -0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 0.00000 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0.00000 0.00000 0.00593 D25 -3.14030 0.00000 -0.00000 -0.00000 -0.00000 -3.14030 D26 0.00684 -0.00000 0.00000 -0.00000 0.00000 0.00684 D27 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92419 0.00000 -0.00000 0.00000 0.00000 -0.92419 D31 1.24686 -0.00000 -0.00000 0.00000 0.00000 1.24686 D32 -2.98856 0.00000 -0.00000 0.00000 0.00000 -2.98856 D33 -2.99430 0.00000 -0.00000 0.00000 0.00000 -2.99430 D34 -0.82325 0.00000 -0.00000 0.00000 0.00000 -0.82325 D35 1.22451 0.00000 -0.00000 0.00000 0.00000 1.22451 D36 1.17201 0.00000 -0.00000 0.00000 0.00000 1.17201 D37 -2.94013 0.00000 -0.00000 0.00000 0.00000 -2.94012 D38 -0.89236 0.00000 -0.00000 0.00000 0.00000 -0.89236 D39 1.15754 0.00000 -0.00000 0.00000 0.00000 1.15754 D40 -0.92709 0.00000 -0.00000 0.00000 0.00000 -0.92709 D41 -3.02712 0.00000 -0.00000 0.00000 0.00000 -3.02712 D42 -3.07496 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D102 0.00232 0.00000 0.00000 -0.00000 0.00000 0.00233 D103 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D105 3.14112 0.00000 -0.00000 0.00000 0.00000 3.14112 D106 0.00055 0.00000 -0.00000 0.00000 0.00000 0.00055 D107 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D108 -3.14071 0.00000 -0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D111 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D112 -0.00115 -0.00000 -0.00000 0.00000 -0.00000 -0.00115 D113 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D115 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D120 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 D121 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D122 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.025160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714517 2.562698 2 9 0 -3.569186 -1.142760 1.731909 3 9 0 -7.010346 -1.112178 -1.438197 4 8 0 -0.873559 0.290267 -1.258485 5 7 0 -2.130710 2.040710 0.730744 6 7 0 1.550275 -1.017724 0.229859 7 7 0 -1.823374 2.743139 -0.382149 8 7 0 -3.484778 3.761558 0.751150 9 7 0 8.660958 0.929680 -1.670673 10 6 0 -1.561302 -0.209816 -0.138803 11 6 0 -0.886715 -1.562266 0.256172 12 6 0 -1.438142 0.801591 1.025626 13 6 0 -3.038211 -0.457604 -0.476237 14 6 0 -0.805311 -2.513700 -0.940737 15 6 0 0.478423 -1.383338 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519365 -0.242484 -1.770089 18 6 0 2.652167 -0.968560 1.055227 19 6 0 -5.304170 -1.134880 0.170779 20 6 0 -4.851005 -0.456608 -2.113590 21 6 0 -3.122141 2.659646 1.390300 22 6 0 2.404217 -1.316043 2.361012 23 6 0 -5.722419 -0.899782 -1.130724 24 6 0 3.948876 -0.565543 0.491437 25 6 0 -2.665696 3.762724 -0.326435 26 6 0 5.113810 -0.522487 1.273535 27 6 0 4.033861 -0.212297 -0.863928 28 6 0 6.325763 -0.139218 0.723647 29 6 0 5.240868 0.172601 -1.425712 30 6 0 6.396816 0.211581 -0.633209 31 6 0 7.644689 0.607349 -1.205047 32 1 0 -1.527031 -2.012006 1.020952 33 1 0 -0.380151 1.026614 1.182495 34 1 0 -1.859321 0.401280 1.947616 35 1 0 -0.152186 -2.100518 -1.710751 36 1 0 -1.796841 -2.677964 -1.370246 37 1 0 -0.403922 -3.479714 -0.623560 38 1 0 -1.072262 1.245529 -1.315180 39 1 0 -2.815625 0.095717 -2.522177 40 1 0 -5.989074 -1.482682 0.934837 41 1 0 -5.210880 -0.286119 -3.121963 42 1 0 -3.535531 2.282943 2.315545 43 1 0 3.087328 -1.361055 3.197085 44 1 0 -2.680001 4.529053 -1.089428 45 1 0 5.080900 -0.791511 2.324004 46 1 0 3.135420 -0.243986 -1.469681 47 1 0 7.219378 -0.110134 1.337847 48 1 0 5.294576 0.443816 -2.474756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611012 4.273456 6.297563 0.000000 5 N 5.075918 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130653 4.811919 7 N 5.930667 4.755766 6.548541 2.772488 1.351442 8 N 7.156478 5.002134 6.401263 4.786121 2.189802 9 N 9.352683 12.862698 15.805474 9.564819 11.111314 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672593 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372189 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839990 3.023760 4.306975 16 C 5.229511 1.352117 3.591937 3.738425 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260470 9.980077 4.400984 5.660116 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661205 21 C 5.959274 3.843806 6.111072 4.205489 1.342024 22 C 1.711993 6.008938 10.154287 5.140507 5.872915 23 C 7.497788 3.590282 1.341047 4.994394 5.001192 24 C 3.979127 7.641544 11.141222 5.201011 6.619002 25 C 7.072800 5.396003 6.623947 4.017266 2.090255 26 C 4.702403 8.717182 12.437700 6.551358 7.703744 27 C 4.977178 8.087673 11.095678 4.948840 6.754329 28 C 6.077503 9.996685 13.545184 7.479542 8.732931 29 C 6.294682 9.450809 12.318403 6.117845 7.904448 30 C 6.767070 10.331952 13.496382 7.297638 8.827502 31 C 8.191640 11.723463 14.757411 8.524315 10.067782 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944199 6.934368 2.537869 5.198580 36 H 4.784385 3.888628 5.443981 3.110520 5.176052 37 H 3.821409 4.585683 7.064962 3.851811 5.940625 38 H 5.208255 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866808 3.475227 6.139362 4.881653 2.131617 43 H 2.446111 6.819352 11.113541 6.186081 6.699460 44 H 8.005961 6.396878 7.120183 4.610761 3.131548 45 H 4.433124 8.677438 12.667092 7.032785 7.909948 46 H 4.909745 7.483964 10.182893 4.049932 6.147670 47 H 6.775522 10.845031 14.532568 8.508637 9.613473 48 H 7.118557 9.938789 12.446151 6.288783 8.243797 6 7 8 9 10 6 N 0.000000 7 N 5.089219 0.000000 8 N 6.961683 2.254286 0.000000 9 N 7.613555 10.717749 12.704474 0.000000 10 C 3.235822 2.974532 4.501509 10.399024 0.000000 11 C 2.497226 4.452112 5.944580 10.053884 1.562112 12 C 3.588007 2.428959 3.609080 10.453624 1.547259 13 C 4.676164 3.424827 4.416699 11.841528 1.535095 14 C 3.026058 5.383570 7.029998 10.099501 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939791 2.577683 17 C 5.504729 3.703607 4.731828 12.236998 2.548759 18 C 1.377612 5.989426 7.754262 6.865815 4.444629 19 C 6.855701 5.240297 5.255676 14.236508 3.867899 20 C 6.839809 4.733161 5.278847 13.590111 3.844845 21 C 6.058147 2.198941 1.324472 12.296494 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502415 14.509307 4.332995 24 C 2.454827 6.710394 8.605257 5.395751 5.557500 25 C 6.398168 1.323693 1.353545 11.752710 4.127465 26 C 3.746104 7.844113 9.620896 4.833157 6.830050 27 C 2.830774 6.578291 8.656207 4.833733 5.641956 28 C 4.880664 8.714310 10.557628 3.511189 7.934394 29 C 4.216428 7.589479 9.682780 3.511437 6.933390 30 C 5.073957 8.604844 10.590783 2.591975 7.984589 31 C 6.468516 9.740789 11.732040 1.163403 9.303489 32 H 3.329300 4.966681 6.102426 10.940452 2.143384 33 H 2.968733 2.734495 4.159890 9.481119 2.160950 34 H 4.073034 3.303543 3.919835 11.137661 2.194401 35 H 2.799426 5.293304 7.178513 9.319614 2.833969 36 H 4.064471 5.510480 6.986908 11.066658 2.768336 37 H 3.257086 6.387254 7.988587 10.134656 3.502392 38 H 3.793041 1.917694 4.052203 9.744829 1.934180 39 H 5.279635 3.545860 4.959921 11.538307 2.710562 40 H 7.586499 6.078246 5.814404 15.074203 4.730544 41 H 7.581767 5.306429 5.862092 14.000440 4.714285 42 H 6.411701 3.228129 2.153186 12.902542 4.016871 43 H 3.359291 7.332825 8.684258 7.746476 5.836374 44 H 7.099471 2.103222 2.150451 11.912627 4.961054 45 H 4.111195 8.214987 9.827265 5.633539 7.107928 46 H 2.449448 5.890270 8.050062 5.652385 4.881763 47 H 5.847228 9.636955 11.397945 3.494361 8.904537 48 H 4.844671 7.767309 9.924260 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457011 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634316 6.129025 5.439159 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942848 5.583402 7.054602 5.333735 3.585148 25 C 5.644441 3.478974 4.239384 6.575096 6.147343 26 C 6.174339 6.689000 8.337946 6.626003 4.732208 27 C 5.223898 5.877177 7.086937 5.359099 4.123814 28 C 7.366372 7.826528 9.445904 7.698088 5.979929 29 C 6.586787 7.142399 8.357141 6.633829 5.509511 30 C 7.548997 8.030344 9.460031 7.706644 6.310261 31 C 8.923410 9.354756 10.760559 9.011843 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408218 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289508 6.982586 45 H 6.362580 6.835326 8.594929 6.947802 4.863973 46 H 4.570996 5.313875 6.256699 4.578291 3.716736 47 H 8.305868 8.710992 10.422560 8.681285 6.876334 48 H 7.049163 7.596722 8.616378 6.950449 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782010 4.309085 6.827795 4.543888 4.997725 22 C 6.662682 7.301188 1.373790 8.015558 8.567318 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912315 4.342186 7.250772 5.585275 5.076638 26 C 9.127109 9.158261 2.511240 10.494065 10.524946 27 C 8.141650 7.607448 2.482774 9.440371 8.975644 28 C 10.326689 10.156571 3.780616 11.685562 11.535631 29 C 9.463128 8.776820 3.762801 10.745051 10.134839 30 C 10.483378 9.991462 4.273868 11.805610 11.364483 31 C 11.830072 11.210601 5.702420 13.137778 12.573775 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632061 5.471891 5.749144 34 H 2.893270 4.122076 4.798578 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569161 4.994359 36 H 3.348040 3.009738 5.347771 4.130039 3.849012 37 H 4.528146 4.636828 4.296964 5.490141 5.579956 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102696 4.405636 5.371484 43 H 7.581469 8.341008 2.220580 8.923392 9.593665 44 H 5.798615 4.892381 7.953321 6.368243 5.533441 45 H 9.240204 9.540838 2.745885 10.611502 10.883342 46 H 7.392129 6.661562 2.670899 8.643581 8.015161 47 H 11.250888 11.180223 4.655769 12.619485 12.558925 48 H 9.811381 8.868659 4.630109 11.037416 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876701 0.000000 23 C 5.078045 8.854812 0.000000 24 C 7.823623 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632885 7.947035 0.000000 26 C 8.830090 3.025596 11.106154 1.403782 9.024613 27 C 8.033552 3.778126 9.784110 1.403217 7.808569 28 C 9.876282 4.409581 12.213756 2.425957 9.857695 29 C 9.168164 4.960033 11.019559 2.426841 8.752779 30 C 10.034847 5.219181 12.180251 2.803777 9.738267 31 C 11.263763 6.624105 13.452008 4.232348 10.818150 32 H 4.950266 4.211275 4.844381 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664010 3.871289 34 H 2.646796 4.614960 5.108078 6.065505 4.137734 35 H 6.410641 4.871329 5.727625 4.901477 6.527761 36 H 6.153626 5.781523 4.316186 6.398550 6.582317 37 H 7.009714 4.634089 5.932931 5.355600 7.593208 38 H 3.677139 5.671150 5.124485 5.635216 3.138936 39 H 4.687767 7.285970 3.372922 7.434891 4.276763 40 H 5.058225 8.515226 2.162735 9.990024 6.336397 41 H 5.779350 9.439993 2.145526 9.850678 5.539501 42 H 1.081145 6.945169 5.175808 8.213257 3.150622 43 H 7.614986 1.080595 9.826207 2.948837 8.471457 44 H 3.136753 8.480564 6.223363 8.508587 1.081491 45 H 8.948306 2.727845 11.342776 2.165836 9.368865 46 H 7.467774 4.044524 8.888547 2.147345 7.142387 47 H 10.706140 5.068221 13.198768 3.408811 10.746327 48 H 9.523113 5.902198 11.179707 3.409988 8.887990 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078496 7.520846 8.394519 33 H 5.708906 5.020582 6.821949 6.255232 7.063168 34 H 7.066278 6.558266 8.293723 7.864116 8.652193 35 H 6.255146 4.669633 7.192831 5.859466 7.028252 36 H 7.706670 6.350824 8.763922 7.593296 8.719445 37 H 6.541370 5.516132 7.632990 6.771004 7.737945 38 H 6.935042 5.329294 7.797763 6.404607 7.571080 39 H 8.812806 7.054086 9.703378 8.131127 9.404824 40 H 11.149472 10.262001 12.389702 11.594125 12.599189 41 H 11.223881 9.516796 12.161597 10.598430 11.881928 42 H 9.152449 8.580849 10.278430 9.771168 10.565851 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583587 8.222359 10.304552 9.046100 10.061676 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382970 3.251867 0.000000 34 H 10.015386 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266356 4.749416 0.000000 36 H 9.998153 2.496823 4.716714 4.527014 1.776029 37 H 9.045571 2.473855 4.854831 4.877627 1.774130 38 H 8.740974 4.034335 2.601022 3.460932 3.492713 39 H 10.555320 4.319344 4.530198 4.581150 3.546234 40 H 13.958038 4.494154 6.149627 4.650795 6.438177 41 H 13.028373 5.806304 6.602088 6.116052 5.556433 42 H 11.840587 4.914940 3.580306 2.546705 6.846372 43 H 6.634977 5.143112 4.667220 5.397808 5.926897 44 H 11.045015 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867853 7.052028 6.736315 46 H 4.596554 5.573832 4.583416 6.086192 3.783276 47 H 2.676188 8.956406 7.685647 9.113514 8.221650 48 H 2.676179 8.048936 6.776257 8.410555 6.060079 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931219 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357777 4.701719 43 H 6.815414 5.592394 6.667608 8.347275 9.354872 44 H 7.266355 8.338940 3.662966 4.661076 7.154618 45 H 8.031782 6.782171 7.433343 9.307404 11.178185 46 H 5.501031 4.869579 4.466219 6.052941 9.516957 47 H 9.758060 8.562469 8.810656 10.753764 13.285688 48 H 7.826471 7.161976 6.521042 8.117807 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610394 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654815 9.148510 2.249663 10.009571 0.000000 46 H 8.508381 8.075574 4.798840 7.532969 4.298456 47 H 13.207278 11.061229 4.700575 11.198725 2.451503 48 H 10.550654 10.212745 6.348172 9.066542 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011934275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1346 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2716 1530. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000499 -0.000003134 -0.000002110 2 9 0.000000292 -0.000002319 -0.000000784 3 9 -0.000000179 0.000001423 -0.000000224 4 8 -0.000000179 0.000001485 0.000000604 5 7 -0.000000027 -0.000001089 0.000003040 6 7 0.000000067 -0.000000199 -0.000001409 7 7 -0.000000168 0.000000319 0.000003730 8 7 -0.000000008 -0.000001115 0.000005226 9 7 -0.000000251 0.000002462 -0.000000043 10 6 -0.000000053 0.000000072 0.000000087 11 6 0.000000094 -0.000000374 -0.000001674 12 6 0.000000112 -0.000001346 0.000001308 13 6 -0.000000084 0.000000403 -0.000000000 14 6 -0.000000026 0.000001094 -0.000002854 15 6 0.000000161 -0.000001101 -0.000001634 16 6 0.000000152 -0.000000765 -0.000000420 17 6 -0.000000221 0.000001983 0.000000378 18 6 0.000000231 -0.000001211 -0.000001390 19 6 0.000000088 -0.000000481 -0.000000478 20 6 -0.000000273 0.000002360 0.000000246 21 6 0.000000123 -0.000001862 0.000003784 22 6 0.000000372 -0.000002832 -0.000001870 23 6 -0.000000135 0.000001087 -0.000000128 24 6 0.000000082 -0.000000448 -0.000001180 25 6 -0.000000319 0.000000355 0.000005164 26 6 0.000000245 -0.000001309 -0.000001263 27 6 -0.000000089 0.000001198 -0.000000794 28 6 0.000000124 -0.000000551 -0.000001081 29 6 -0.000000124 0.000001940 -0.000000402 30 6 -0.000000036 0.000001073 -0.000000600 31 6 -0.000000408 0.000001740 -0.000000171 32 1 0.000000253 -0.000001348 -0.000002135 33 1 0.000000130 -0.000001500 0.000001434 34 1 0.000000274 -0.000002502 0.000000876 35 1 -0.000000153 0.000002070 -0.000002449 36 1 -0.000000075 0.000001578 -0.000002910 37 1 0.000000070 0.000000721 -0.000004103 38 1 -0.000000254 0.000001539 0.000001806 39 1 -0.000000389 0.000002943 0.000000645 40 1 0.000000197 -0.000001452 -0.000000825 41 1 -0.000000456 0.000003571 0.000000529 42 1 0.000000236 -0.000003041 0.000003450 43 1 0.000000529 -0.000003814 -0.000002022 44 1 -0.000000362 0.000001176 0.000006079 45 1 0.000000378 -0.000002621 -0.000001592 46 1 -0.000000214 0.000001898 -0.000000650 47 1 0.000000170 -0.000001311 -0.000001079 48 1 -0.000000399 0.000003235 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000049 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 5.59D-11 DEPred=-1.03D-12 R=-5.46D+01 Trust test=-5.46D+01 RLast= 8.67D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-6.12445120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20159 0.79841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 -0.00000 -0.00000 3.23520 R3 2.55513 -0.00000 0.00000 -0.00000 -0.00000 2.55513 R4 2.53421 0.00000 -0.00000 0.00000 0.00000 2.53421 R5 2.65691 0.00000 -0.00000 0.00000 -0.00000 2.65691 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73979 -0.00000 0.00000 -0.00000 0.00000 2.73979 R9 2.53606 -0.00000 0.00000 -0.00000 -0.00000 2.53606 R10 2.45481 0.00000 -0.00000 0.00000 0.00000 2.45481 R11 2.60331 0.00000 -0.00000 0.00000 0.00000 2.60331 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 -0.00000 -0.00000 0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 0.00000 0.00000 2.84575 R21 2.06764 -0.00000 0.00000 -0.00000 -0.00000 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63801 -0.00000 0.00000 -0.00000 -0.00000 2.63801 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69961 -0.00000 -0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 -0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 -0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 -0.00000 -0.00000 -0.00000 -0.00000 1.91028 A5 2.27457 0.00000 -0.00000 0.00000 0.00000 2.27457 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 0.00000 1.79361 A8 1.79181 0.00000 -0.00000 0.00000 0.00000 1.79181 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A14 1.92572 0.00000 -0.00000 0.00000 0.00000 1.92572 A15 1.94259 0.00000 -0.00000 0.00000 0.00000 1.94259 A16 1.97255 -0.00000 -0.00000 0.00000 -0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 -0.00000 -0.00000 1.92016 A19 1.89873 -0.00000 -0.00000 0.00000 0.00000 1.89873 A20 1.87151 0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 -0.00000 -0.00000 1.89192 A23 1.87695 -0.00000 0.00000 -0.00000 -0.00000 1.87695 A24 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A25 1.94530 -0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 -0.00000 -0.00000 1.90530 A27 2.14812 0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 -0.00000 0.00000 -0.00000 -0.00000 2.10605 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 0.00000 0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91967 A33 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A34 1.89617 -0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 -0.00000 -0.00000 0.00000 0.00000 1.89054 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10795 0.00000 -0.00000 0.00000 0.00000 2.10795 A38 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05664 0.00000 -0.00000 0.00000 0.00000 2.05664 A44 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 0.00000 -0.00000 0.00000 -0.00000 2.20556 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06647 -0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09561 0.00000 0.00000 -0.00000 -0.00000 2.09561 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21202 -0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10532 -0.00000 -0.00000 0.00000 0.00000 2.10532 A59 2.25474 -0.00000 0.00000 -0.00000 0.00000 2.25474 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08492 -0.00000 -0.00000 0.00000 0.00000 2.08492 A62 2.12925 -0.00000 0.00000 -0.00000 -0.00000 2.12925 A63 2.12546 0.00000 0.00000 -0.00000 -0.00000 2.12546 A64 2.08610 -0.00000 -0.00000 0.00000 0.00000 2.08610 A65 2.07163 -0.00000 -0.00000 -0.00000 -0.00000 2.07163 A66 2.00195 -0.00000 0.00000 -0.00000 -0.00000 2.00195 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 0.00000 -0.00000 0.00000 0.00000 2.15828 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 -0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 0.00000 0.00000 2.11088 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D115 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D120 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D121 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D123 3.14134 0.00000 -0.00000 -0.00000 -0.00000 3.14134 D124 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.613148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751503 -1.714519 2.562697 2 9 0 -3.569186 -1.142760 1.731909 3 9 0 -7.010346 -1.112177 -1.438196 4 8 0 -0.873559 0.290267 -1.258486 5 7 0 -2.130709 2.040710 0.730744 6 7 0 1.550275 -1.017724 0.229859 7 7 0 -1.823372 2.743139 -0.382149 8 7 0 -3.484775 3.761558 0.751151 9 7 0 8.660957 0.929683 -1.670672 10 6 0 -1.561303 -0.209817 -0.138803 11 6 0 -0.886715 -1.562267 0.256172 12 6 0 -1.438142 0.801591 1.025626 13 6 0 -3.038211 -0.457604 -0.476237 14 6 0 -0.805312 -2.513701 -0.940738 15 6 0 0.478422 -1.383339 0.866205 16 6 0 -3.968980 -0.907489 0.461858 17 6 0 -3.519365 -0.242484 -1.770089 18 6 0 2.652167 -0.968561 1.055226 19 6 0 -5.304170 -1.134880 0.170779 20 6 0 -4.851005 -0.456607 -2.113590 21 6 0 -3.122139 2.659647 1.390300 22 6 0 2.404217 -1.316045 2.361011 23 6 0 -5.722419 -0.899781 -1.130724 24 6 0 3.948875 -0.565543 0.491436 25 6 0 -2.665694 3.762724 -0.326434 26 6 0 5.113809 -0.522483 1.273535 27 6 0 4.033861 -0.212300 -0.863929 28 6 0 6.325762 -0.139214 0.723648 29 6 0 5.240868 0.172599 -1.425712 30 6 0 6.396816 0.211582 -0.633209 31 6 0 7.644688 0.607351 -1.205046 32 1 0 -1.527032 -2.012007 1.020951 33 1 0 -0.380150 1.026612 1.182494 34 1 0 -1.859320 0.401280 1.947615 35 1 0 -0.152186 -2.100519 -1.710752 36 1 0 -1.796842 -2.677964 -1.370247 37 1 0 -0.403923 -3.479715 -0.623561 38 1 0 -1.072261 1.245528 -1.315180 39 1 0 -2.815626 0.095717 -2.522177 40 1 0 -5.989074 -1.482681 0.934838 41 1 0 -5.210881 -0.286118 -3.121962 42 1 0 -3.535529 2.282944 2.315545 43 1 0 3.087328 -1.361057 3.197084 44 1 0 -2.679999 4.529053 -1.089427 45 1 0 5.080898 -0.791505 2.324005 46 1 0 3.135421 -0.243992 -1.469683 47 1 0 7.219376 -0.110128 1.337849 48 1 0 5.294577 0.443812 -2.474757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753072 4.678898 0.000000 4 O 4.611012 4.273456 6.297563 0.000000 5 N 5.075918 3.634010 6.201278 2.932834 0.000000 6 N 2.562360 5.336728 8.722131 3.130652 4.811918 7 N 5.930667 4.755767 6.548541 2.772488 1.351442 8 N 7.156478 5.002135 6.401264 4.786121 2.189801 9 N 9.352683 12.862697 15.805473 9.564819 11.111312 10 C 3.861516 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369641 2.392957 3.841117 12 C 3.672593 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372189 4.139045 2.420111 2.919235 14 C 3.916174 4.081852 6.380767 2.822739 5.029233 15 C 1.749953 4.146137 7.839991 3.023760 4.306974 16 C 5.229511 1.352117 3.591937 3.738425 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260469 9.980077 4.400984 5.660115 19 C 6.536699 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136314 4.661205 21 C 5.959274 3.843806 6.111072 4.205489 1.342024 22 C 1.711993 6.008938 10.154286 5.140507 5.872915 23 C 7.497788 3.590282 1.341047 4.994394 5.001193 24 C 3.979127 7.641544 11.141222 5.201011 6.619001 25 C 7.072800 5.396003 6.623947 4.017266 2.090255 26 C 4.702403 8.717181 12.437699 6.551356 7.703741 27 C 4.977178 8.087673 11.095679 4.948841 6.754329 28 C 6.077503 9.996684 13.545184 7.479541 8.732927 29 C 6.294682 9.450809 12.318403 6.117845 7.904448 30 C 6.767070 10.331951 13.496382 7.297638 8.827500 31 C 8.191640 11.723462 14.757411 8.524315 10.067780 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270994 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944199 6.934369 2.537869 5.198580 36 H 4.784385 3.888628 5.443982 3.110520 5.176052 37 H 3.821409 4.585683 7.064963 3.851811 5.940625 38 H 5.208256 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453892 42 H 5.866808 3.475228 6.139362 4.881653 2.131617 43 H 2.446111 6.819352 11.113541 6.186081 6.699460 44 H 8.005961 6.396879 7.120184 4.610761 3.131548 45 H 4.433124 8.677437 12.667091 7.032783 7.909944 46 H 4.909745 7.483965 10.182894 4.049934 6.147672 47 H 6.775522 10.845030 14.532568 8.508635 9.613468 48 H 7.118557 9.938790 12.446152 6.288784 8.243797 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.961682 2.254286 0.000000 9 N 7.613555 10.717746 12.704470 0.000000 10 C 3.235822 2.974533 4.501509 10.399023 0.000000 11 C 2.497227 4.452112 5.944580 10.053884 1.562112 12 C 3.588006 2.428959 3.609079 10.453623 1.547259 13 C 4.676164 3.424827 4.416699 11.841527 1.535095 14 C 3.026058 5.383570 7.029999 10.099502 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525228 4.317761 4.702993 12.939791 2.577683 17 C 5.504729 3.703608 4.731829 12.236997 2.548758 18 C 1.377612 5.989425 7.754260 6.865815 4.444629 19 C 6.855701 5.240297 5.255677 14.236508 3.867899 20 C 6.839809 4.733162 5.278848 13.590110 3.844844 21 C 6.058146 2.198941 1.324472 12.296490 3.606687 22 C 2.315172 6.471044 7.940651 7.774610 4.816446 23 C 7.399809 5.388301 5.502416 14.509307 4.332995 24 C 2.454827 6.710392 8.605255 5.395751 5.557500 25 C 6.398167 1.323693 1.353545 11.752707 4.127465 26 C 3.746104 7.844110 9.620891 4.833157 6.830049 27 C 2.830774 6.578291 8.656207 4.833733 5.641956 28 C 4.880664 8.714306 10.557624 3.511188 7.934393 29 C 4.216428 7.589479 9.682779 3.511437 6.933390 30 C 5.073957 8.604842 10.590780 2.591975 7.984589 31 C 6.468516 9.740786 11.732036 1.163403 9.303489 32 H 3.329300 4.966681 6.102427 10.940452 2.143384 33 H 2.968731 2.734495 4.159890 9.481116 2.160950 34 H 4.073033 3.303543 3.919835 11.137659 2.194401 35 H 2.799426 5.293304 7.178514 9.319615 2.833970 36 H 4.064471 5.510480 6.986909 11.066659 2.768336 37 H 3.257086 6.387255 7.988587 10.134657 3.502392 38 H 3.793040 1.917694 4.052203 9.744828 1.934180 39 H 5.279635 3.545860 4.959922 11.538306 2.710562 40 H 7.586499 6.078246 5.814405 15.074203 4.730544 41 H 7.581767 5.306429 5.862093 14.000440 4.714285 42 H 6.411700 3.228129 2.153186 12.902539 4.016871 43 H 3.359291 7.332824 8.684257 7.746476 5.836374 44 H 7.099470 2.103222 2.150451 11.912623 4.961054 45 H 4.111195 8.214982 9.827259 5.633538 7.107927 46 H 2.449448 5.890272 8.050064 5.652385 4.881764 47 H 5.847228 9.636950 11.397939 3.494361 8.904536 48 H 4.844671 7.767310 9.924260 3.495017 7.272344 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070689 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815231 4.491026 17 C 3.574690 3.638352 1.397083 3.634878 4.922794 18 C 3.676229 4.457010 5.914969 4.280828 2.221021 19 C 4.438903 4.407591 2.451919 4.834909 5.829556 20 C 4.749089 4.804724 2.442775 4.687734 6.175824 21 C 4.909982 2.534010 3.634317 6.129025 5.439159 22 C 3.914231 4.585995 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178685 6.532380 24 C 4.942848 5.583401 7.054602 5.333735 3.585148 25 C 5.644442 3.478974 4.239384 6.575096 6.147342 26 C 6.174339 6.688997 8.337945 6.626005 4.732209 27 C 5.223898 5.877177 7.086937 5.359099 4.123814 28 C 7.366372 7.826525 9.445903 7.698089 5.979929 29 C 6.586787 7.142399 8.357141 6.633829 5.509512 30 C 7.548997 8.030342 9.460030 7.706645 6.310261 31 C 8.923410 9.354754 10.760559 9.011843 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133585 35 H 2.167495 4.190905 3.542927 1.090969 2.748221 36 H 2.172176 4.239832 2.696340 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751534 39 H 3.766806 3.870740 2.131098 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608224 6.468623 41 H 5.633716 5.711319 3.427793 5.397120 7.034028 42 H 5.103222 2.873557 3.943599 6.408218 5.626191 43 H 4.947976 5.465542 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036970 7.289509 6.982586 45 H 6.362580 6.835322 8.594928 6.947803 4.863973 46 H 4.570996 5.313877 6.256700 4.578290 3.716736 47 H 8.305868 8.710989 10.422559 8.681286 6.876334 48 H 7.049163 7.596722 8.616379 6.950449 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647962 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160949 2.425645 0.000000 21 C 3.782010 4.309085 6.827794 4.543889 4.997726 22 C 6.662682 7.301188 1.373790 8.015558 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925290 7.809832 1.470284 9.276088 9.178013 25 C 4.912316 4.342187 7.250771 5.585275 5.076639 26 C 9.127108 9.158261 2.511240 10.494064 10.524945 27 C 8.141650 7.607448 2.482774 9.440371 8.975644 28 C 10.326688 10.156570 3.780616 11.685561 11.535631 29 C 9.463129 8.776820 3.762801 10.745051 10.134840 30 C 10.483377 9.991462 4.273868 11.805610 11.364483 31 C 11.830071 11.210601 5.702420 13.137778 12.573775 32 H 2.737820 3.858823 4.307628 3.969751 4.826325 33 H 4.140020 4.492552 3.632060 5.471891 5.749144 34 H 2.893270 4.122076 4.798577 4.169403 5.116594 35 H 4.550985 3.846259 4.098336 5.569162 4.994359 36 H 3.348040 3.009738 5.347772 4.130039 3.849013 37 H 4.528146 4.636828 4.296965 5.490142 5.579956 38 H 4.022974 2.899903 4.938864 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715225 4.803171 7.102694 4.405636 5.371485 43 H 7.581468 8.341008 2.220580 8.923392 9.593665 44 H 5.798616 4.892382 7.953319 6.368244 5.533442 45 H 9.240202 9.540837 2.745885 10.611501 10.883341 46 H 7.392130 6.661563 2.670899 8.643582 8.015162 47 H 11.250886 11.180222 4.655769 12.619484 12.558924 48 H 9.811381 8.868660 4.630109 11.037417 10.191861 21 22 23 24 25 21 C 0.000000 22 C 6.876700 0.000000 23 C 5.078045 8.854812 0.000000 24 C 7.823621 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632886 7.947033 0.000000 26 C 8.830086 3.025596 11.106154 1.403782 9.024609 27 C 8.033552 3.778126 9.784111 1.403217 7.808569 28 C 9.876278 4.409581 12.213755 2.425957 9.857690 29 C 9.168163 4.960033 11.019559 2.426841 8.752778 30 C 10.034844 5.219181 12.180250 2.803777 9.738264 31 C 11.263760 6.624105 13.452008 4.232348 10.818147 32 H 4.950266 4.211275 4.844381 5.688427 6.038172 33 H 3.198201 3.824872 6.132031 4.664009 3.871289 34 H 2.646797 4.614959 5.108078 6.065504 4.137735 35 H 6.410641 4.871329 5.727626 4.901478 6.527761 36 H 6.153627 5.781523 4.316186 6.398551 6.582318 37 H 7.009714 4.634089 5.932932 5.355601 7.593208 38 H 3.677139 5.671150 5.124485 5.635215 3.138936 39 H 4.687768 7.285970 3.372922 7.434891 4.276763 40 H 5.058225 8.515225 2.162735 9.990024 6.336398 41 H 5.779350 9.439993 2.145526 9.850678 5.539502 42 H 1.081145 6.945168 5.175808 8.213255 3.150622 43 H 7.614985 1.080595 9.826207 2.948837 8.471456 44 H 3.136753 8.480563 6.223364 8.508585 1.081491 45 H 8.948300 2.727845 11.342775 2.165836 9.368859 46 H 7.467776 4.044524 8.888548 2.147345 7.142389 47 H 10.706135 5.068221 13.198767 3.408811 10.746321 48 H 9.523114 5.902198 11.179708 3.409988 8.887990 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427750 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718231 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708902 5.020582 6.821946 6.255231 7.063166 34 H 7.066276 6.558266 8.293721 7.864115 8.652192 35 H 6.255147 4.669633 7.192832 5.859466 7.028252 36 H 7.706671 6.350824 8.763923 7.593296 8.719445 37 H 6.541372 5.516132 7.632993 6.771005 7.737946 38 H 6.935040 5.329294 7.797761 6.404607 7.571079 39 H 8.812805 7.054086 9.703378 8.131128 9.404823 40 H 11.149471 10.262001 12.389701 11.594125 12.599189 41 H 11.223880 9.516797 12.161596 10.598431 11.881928 42 H 9.152445 8.580849 10.278426 9.771167 10.565849 43 H 2.917168 4.325205 4.254203 5.325419 5.300665 44 H 9.583582 8.222359 10.304547 9.046099 10.061673 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382968 3.251867 0.000000 34 H 10.015384 2.606353 1.778875 0.000000 35 H 8.269192 3.059450 4.266355 4.749416 0.000000 36 H 9.998154 2.496823 4.716714 4.527014 1.776029 37 H 9.045572 2.473855 4.854831 4.877627 1.774130 38 H 8.740973 4.034335 2.601022 3.460932 3.492713 39 H 10.555319 4.319344 4.530198 4.581150 3.546234 40 H 13.958037 4.494154 6.149627 4.650795 6.438177 41 H 13.028373 5.806304 6.602088 6.116052 5.556434 42 H 11.840584 4.914940 3.580306 2.546705 6.846373 43 H 6.634977 5.143112 4.667220 5.397808 5.926897 44 H 11.045011 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867849 7.052024 6.736316 46 H 4.596554 5.573832 4.583418 6.086193 3.783275 47 H 2.676188 8.956406 7.685643 9.113511 8.221651 48 H 2.676179 8.048936 6.776258 8.410555 6.060078 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990218 4.822130 0.000000 39 H 3.171462 4.712194 2.412100 0.000000 40 H 4.931220 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420179 7.187039 4.508446 5.357777 4.701719 43 H 6.815414 5.592394 6.667608 8.347275 9.354871 44 H 7.266356 8.338940 3.662966 4.661077 7.154619 45 H 8.031783 6.782174 7.433340 9.307403 11.178184 46 H 5.501030 4.869577 4.466221 6.052942 9.516958 47 H 9.758061 8.562472 8.810653 10.753764 13.285687 48 H 7.826471 7.161975 6.521042 8.117808 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610393 0.000000 44 H 5.807102 4.167826 9.291374 0.000000 45 H 11.654815 9.148504 2.249662 10.009565 0.000000 46 H 8.508382 8.075576 4.798840 7.532972 4.298456 47 H 13.207277 11.061223 4.700575 11.198718 2.451503 48 H 10.550655 10.212745 6.348172 9.066543 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3012214453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3044 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3375 2810. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 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 0.000000445 -0.000003153 -0.000002078 2 9 0.000000324 -0.000002327 -0.000000711 3 9 -0.000000117 0.000001422 -0.000000204 4 8 -0.000000195 0.000001488 0.000000596 5 7 0.000000111 -0.000001059 0.000002835 6 7 0.000000057 -0.000000253 -0.000001322 7 7 -0.000000221 0.000000399 0.000003776 8 7 -0.000000083 -0.000001025 0.000005182 9 7 -0.000000324 0.000002416 -0.000000003 10 6 0.000000022 0.000000090 0.000000095 11 6 0.000000125 -0.000000388 -0.000001655 12 6 0.000000113 -0.000001348 0.000001330 13 6 0.000000002 0.000000426 0.000000010 14 6 -0.000000020 0.000001098 -0.000002850 15 6 0.000000235 -0.000001037 -0.000001705 16 6 0.000000054 -0.000000790 -0.000000414 17 6 -0.000000314 0.000001993 0.000000265 18 6 0.000000213 -0.000001193 -0.000001499 19 6 0.000000030 -0.000000480 -0.000000551 20 6 -0.000000302 0.000002337 0.000000306 21 6 0.000000057 -0.000001873 0.000003877 22 6 0.000000402 -0.000002805 -0.000001885 23 6 -0.000000109 0.000001102 -0.000000142 24 6 0.000000087 -0.000000451 -0.000001158 25 6 -0.000000205 0.000000178 0.000005174 26 6 0.000000183 -0.000001355 -0.000001303 27 6 -0.000000162 0.000001216 -0.000000703 28 6 0.000000093 -0.000000662 -0.000000869 29 6 -0.000000335 0.000001969 -0.000000509 30 6 -0.000000155 0.000001026 -0.000000511 31 6 0.000000007 0.000001888 -0.000000370 32 1 0.000000235 -0.000001354 -0.000002132 33 1 0.000000110 -0.000001501 0.000001426 34 1 0.000000263 -0.000002511 0.000000903 35 1 -0.000000154 0.000002072 -0.000002448 36 1 -0.000000088 0.000001573 -0.000002916 37 1 0.000000068 0.000000726 -0.000004105 38 1 -0.000000254 0.000001545 0.000001801 39 1 -0.000000378 0.000002946 0.000000651 40 1 0.000000216 -0.000001452 -0.000000822 41 1 -0.000000442 0.000003569 0.000000546 42 1 0.000000204 -0.000003063 0.000003509 43 1 0.000000533 -0.000003813 -0.000002006 44 1 -0.000000375 0.000001182 0.000006087 45 1 0.000000396 -0.000002641 -0.000001615 46 1 -0.000000193 0.000001929 -0.000000643 47 1 0.000000217 -0.000001331 -0.000001091 48 1 -0.000000374 0.000003275 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000024 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= 0.00D+00 DEPred=-2.61D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.82D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.78781439D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93656 0.06344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00000 0.00000 0.00000 0.00000 3.30693 R2 3.23520 0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 -0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55385 R8 2.73979 -0.00000 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 -0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 -0.00000 -0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 0.00000 0.00000 2.50289 R14 2.55783 -0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84575 -0.00000 -0.00000 -0.00000 -0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04865 -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 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.583305D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714516 2.562698 2 9 0 -3.569186 -1.142761 1.731909 3 9 0 -7.010345 -1.112179 -1.438199 4 8 0 -0.873559 0.290269 -1.258484 5 7 0 -2.130712 2.040710 0.730746 6 7 0 1.550276 -1.017723 0.229860 7 7 0 -1.823375 2.743140 -0.382147 8 7 0 -3.484780 3.761557 0.751152 9 7 0 8.660959 0.929677 -1.670675 10 6 0 -1.561303 -0.209816 -0.138802 11 6 0 -0.886715 -1.562265 0.256173 12 6 0 -1.438143 0.801591 1.025628 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513698 -0.940737 15 6 0 0.478423 -1.383337 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242483 -1.770090 18 6 0 2.652168 -0.968559 1.055227 19 6 0 -5.304170 -1.134881 0.170777 20 6 0 -4.851004 -0.456607 -2.113591 21 6 0 -3.122143 2.659646 1.390302 22 6 0 2.404217 -1.316042 2.361012 23 6 0 -5.722418 -0.899782 -1.130726 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665698 3.762724 -0.326432 26 6 0 5.113810 -0.522484 1.273535 27 6 0 4.033862 -0.212301 -0.863929 28 6 0 6.325763 -0.139216 0.723647 29 6 0 5.240869 0.172596 -1.425714 30 6 0 6.396817 0.211579 -0.633211 31 6 0 7.644690 0.607347 -1.205049 32 1 0 -1.527031 -2.012006 1.020952 33 1 0 -0.380152 1.026614 1.182497 34 1 0 -1.859322 0.401280 1.947617 35 1 0 -0.152186 -2.100516 -1.710751 36 1 0 -1.796841 -2.677963 -1.370246 37 1 0 -0.403921 -3.479713 -0.623561 38 1 0 -1.072262 1.245531 -1.315178 39 1 0 -2.815624 0.095719 -2.522177 40 1 0 -5.989074 -1.482684 0.934835 41 1 0 -5.210879 -0.286118 -3.121964 42 1 0 -3.535533 2.282942 2.315546 43 1 0 3.087328 -1.361054 3.197085 44 1 0 -2.680003 4.529053 -1.089425 45 1 0 5.080900 -0.791505 2.324005 46 1 0 3.135422 -0.243993 -1.469683 47 1 0 7.219378 -0.110130 1.337847 48 1 0 5.294578 0.443808 -2.474759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075917 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811920 7 N 5.930666 4.755766 6.548541 2.772488 1.351442 8 N 7.156478 5.002134 6.401263 4.786120 2.189802 9 N 9.352683 12.862699 15.805473 9.564820 11.111318 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372189 4.139045 2.420112 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839990 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400983 5.660117 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959273 3.843805 6.111071 4.205489 1.342024 22 C 1.711993 6.008939 10.154287 5.140506 5.872915 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641545 11.141222 5.201011 6.619004 25 C 7.072799 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717183 12.437699 6.551356 7.703744 27 C 4.977178 8.087674 11.095678 4.948841 6.754333 28 C 6.077503 9.996686 13.545184 7.479541 8.732932 29 C 6.294682 9.450810 12.318402 6.117846 7.904453 30 C 6.767070 10.331953 13.496382 7.297638 8.827505 31 C 8.191640 11.723464 14.757410 8.524315 10.067786 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944198 6.934367 2.537869 5.198580 36 H 4.784385 3.888627 5.443980 3.110521 5.176052 37 H 3.821410 4.585682 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866808 3.475227 6.139362 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699460 44 H 8.005960 6.396878 7.120183 4.610760 3.131548 45 H 4.433124 8.677439 12.667091 7.032783 7.909947 46 H 4.909745 7.483966 10.182893 4.049934 6.147676 47 H 6.775522 10.845032 14.532568 8.508635 9.613473 48 H 7.118557 9.938791 12.446151 6.288784 8.243803 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717752 12.704478 0.000000 10 C 3.235822 2.974532 4.501509 10.399024 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588008 2.428959 3.609080 10.453627 1.547259 13 C 4.676164 3.424826 4.416698 11.841528 1.535095 14 C 3.026058 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317760 4.702992 12.939792 2.577683 17 C 5.504729 3.703607 4.731827 12.236998 2.548759 18 C 1.377612 5.989427 7.754263 6.865815 4.444629 19 C 6.855701 5.240296 5.255675 14.236508 3.867899 20 C 6.839809 4.733161 5.278847 13.590110 3.844845 21 C 6.058148 2.198941 1.324473 12.296498 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502415 14.509307 4.332995 24 C 2.454826 6.710396 8.605259 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752714 4.127464 26 C 3.746104 7.844113 9.620896 4.833157 6.830050 27 C 2.830774 6.578295 8.656212 4.833733 5.641957 28 C 4.880664 8.714310 10.557630 3.511189 7.934394 29 C 4.216428 7.589484 9.682785 3.511438 6.933391 30 C 5.073957 8.604847 10.590787 2.591975 7.984590 31 C 6.468516 9.740792 11.732044 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481122 2.160950 34 H 4.073036 3.303544 3.919835 11.137664 2.194402 35 H 2.799426 5.293303 7.178513 9.319613 2.833969 36 H 4.064471 5.510480 6.986908 11.066657 2.768336 37 H 3.257085 6.387254 7.988586 10.134654 3.502392 38 H 3.793041 1.917694 4.052203 9.744831 1.934180 39 H 5.279635 3.545860 4.959921 11.538306 2.710563 40 H 7.586499 6.078246 5.814404 15.074204 4.730544 41 H 7.581766 5.306428 5.862091 14.000439 4.714285 42 H 6.411703 3.228129 2.153186 12.902547 4.016871 43 H 3.359291 7.332824 8.684258 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912631 4.961053 45 H 4.111195 8.214985 9.827264 5.633539 7.107927 46 H 2.449447 5.890277 8.050069 5.652385 4.881765 47 H 5.847228 9.636955 11.397945 3.494361 8.904537 48 H 4.844671 7.767316 9.924267 3.495017 7.272346 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583404 7.054603 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689000 8.337946 6.626004 4.732209 27 C 5.223898 5.877180 7.086938 5.359097 4.123814 28 C 7.366372 7.826529 9.445903 7.698088 5.979929 29 C 6.586787 7.142402 8.357141 6.633828 5.509511 30 C 7.548997 8.030346 9.460031 7.706643 6.310261 31 C 8.923410 9.354758 10.760559 9.011842 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034028 42 H 5.103222 2.873558 3.943599 6.408217 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835325 8.594928 6.947803 4.863973 46 H 4.570996 5.313880 6.256700 4.578288 3.716736 47 H 8.305868 8.710992 10.422560 8.681285 6.876334 48 H 7.049163 7.596726 8.616379 6.950447 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827797 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912315 4.342185 7.250773 5.585274 5.076638 26 C 9.127109 9.158261 2.511240 10.494065 10.524945 27 C 8.141650 7.607448 2.482774 9.440372 8.975644 28 C 10.326689 10.156570 3.780616 11.685562 11.535631 29 C 9.463129 8.776820 3.762801 10.745051 10.134839 30 C 10.483378 9.991462 4.273868 11.805611 11.364483 31 C 11.830073 11.210601 5.702421 13.137778 12.573774 32 H 2.737820 3.858823 4.307628 3.969751 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893271 4.122076 4.798579 4.169404 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579955 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102697 4.405635 5.371484 43 H 7.581469 8.341008 2.220580 8.923393 9.593665 44 H 5.798615 4.892381 7.953321 6.368243 5.533441 45 H 9.240204 9.540837 2.745885 10.611502 10.883341 46 H 7.392130 6.661563 2.670899 8.643581 8.015161 47 H 11.250888 11.180222 4.655769 12.619485 12.558924 48 H 9.811382 8.868659 4.630109 11.037417 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823625 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632884 7.947036 0.000000 26 C 8.830090 3.025597 11.106154 1.403782 9.024613 27 C 8.033557 3.778126 9.784110 1.403217 7.808574 28 C 9.876284 4.409582 12.213756 2.425957 9.857696 29 C 9.168169 4.960033 11.019558 2.426841 8.752784 30 C 10.034851 5.219181 12.180250 2.803777 9.738270 31 C 11.263767 6.624105 13.452008 4.232348 10.818154 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664012 3.871289 34 H 2.646797 4.614960 5.108078 6.065507 4.137735 35 H 6.410641 4.871329 5.727624 4.901477 6.527761 36 H 6.153626 5.781523 4.316185 6.398550 6.582317 37 H 7.009714 4.634089 5.932931 5.355599 7.593208 38 H 3.677139 5.671149 5.124485 5.635216 3.138936 39 H 4.687767 7.285969 3.372922 7.434891 4.276762 40 H 5.058225 8.515226 2.162735 9.990025 6.336397 41 H 5.779349 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945170 5.175808 8.213259 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471457 44 H 3.136753 8.480563 6.223363 8.508588 1.081491 45 H 8.948304 2.727845 11.342776 2.165836 9.368862 46 H 7.467780 4.044524 8.888547 2.147345 7.142393 47 H 10.706141 5.068221 13.198768 3.408811 10.746326 48 H 9.523120 5.902198 11.179707 3.409988 8.887997 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708906 5.020586 6.821950 6.255236 7.063171 34 H 7.066279 6.558269 8.293724 7.864119 8.652196 35 H 6.255146 4.669631 7.192831 5.859464 7.028251 36 H 7.706670 6.350822 8.763922 7.593294 8.719444 37 H 6.541370 5.516129 7.632990 6.771001 7.737943 38 H 6.935041 5.329296 7.797762 6.404609 7.571081 39 H 8.812805 7.054086 9.703377 8.131127 9.404823 40 H 11.149472 10.262001 12.389702 11.594126 12.599190 41 H 11.223880 9.516796 12.161596 10.598430 11.881927 42 H 9.152450 8.580853 10.278432 9.771173 10.565855 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583586 8.222364 10.304552 9.046105 10.061679 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382973 3.251867 0.000000 34 H 10.015389 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266356 4.749416 0.000000 36 H 9.998152 2.496823 4.716714 4.527014 1.776029 37 H 9.045569 2.473855 4.854831 4.877627 1.774130 38 H 8.740975 4.034335 2.601022 3.460932 3.492713 39 H 10.555319 4.319345 4.530198 4.581150 3.546233 40 H 13.958038 4.494155 6.149627 4.650795 6.438176 41 H 13.028372 5.806305 6.602088 6.116052 5.556432 42 H 11.840591 4.914940 3.580306 2.546705 6.846372 43 H 6.634978 5.143112 4.667220 5.397809 5.926897 44 H 11.045019 6.969110 4.766343 5.189957 7.122296 45 H 4.580832 6.844875 5.867852 7.052027 6.736316 46 H 4.596554 5.573831 4.583422 6.086196 3.783273 47 H 2.676188 8.956406 7.685647 9.113515 8.221650 48 H 2.676179 8.048935 6.776263 8.410559 6.060076 36 37 38 39 40 36 H 0.000000 37 H 1.772165 0.000000 38 H 3.990219 4.822130 0.000000 39 H 3.171463 4.712194 2.412100 0.000000 40 H 4.931218 6.132753 6.056464 4.951067 0.000000 41 H 4.521625 6.288713 4.768498 2.498557 4.300578 42 H 6.420178 7.187039 4.508446 5.357777 4.701719 43 H 6.815414 5.592394 6.667607 8.347275 9.354873 44 H 7.266355 8.338939 3.662966 4.661075 7.154618 45 H 8.031783 6.782172 7.433341 9.307402 11.178186 46 H 5.501028 4.869574 4.466223 6.052941 9.516958 47 H 9.758060 8.562470 8.810655 10.753763 13.285688 48 H 7.826469 7.161972 6.521045 8.117807 11.943931 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610395 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654814 9.148509 2.249663 10.009568 0.000000 46 H 8.508381 8.075580 4.798840 7.532976 4.298456 47 H 13.207277 11.061229 4.700575 11.198724 2.451503 48 H 10.550653 10.212751 6.348172 9.066549 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3011484362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-8169.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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1627 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1477 486. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20944266 A.U. after 1 cycles NFock= 1 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000003174 -0.000002125 2 9 0.000000359 -0.000002327 -0.000000666 3 9 -0.000000088 0.000001454 -0.000000164 4 8 -0.000000239 0.000001439 0.000000598 5 7 0.000000215 -0.000001009 0.000002640 6 7 -0.000000017 -0.000000220 -0.000001274 7 7 -0.000000387 0.000000399 0.000003754 8 7 -0.000000052 -0.000000894 0.000005220 9 7 -0.000000274 0.000002521 -0.000000006 10 6 0.000000111 0.000000091 0.000000095 11 6 0.000000167 -0.000000373 -0.000001628 12 6 0.000000118 -0.000001365 0.000001319 13 6 0.000000082 0.000000449 -0.000000016 14 6 -0.000000008 0.000001090 -0.000002851 15 6 0.000000273 -0.000001074 -0.000001738 16 6 -0.000000069 -0.000000824 -0.000000383 17 6 -0.000000372 0.000001969 0.000000178 18 6 0.000000151 -0.000001172 -0.000001584 19 6 0.000000014 -0.000000441 -0.000000570 20 6 -0.000000361 0.000002302 0.000000367 21 6 -0.000000034 -0.000001868 0.000004001 22 6 0.000000456 -0.000002841 -0.000001825 23 6 -0.000000078 0.000001122 -0.000000204 24 6 0.000000116 -0.000000459 -0.000001136 25 6 -0.000000062 0.000000021 0.000005164 26 6 0.000000253 -0.000001360 -0.000001311 27 6 -0.000000117 0.000001217 -0.000000758 28 6 0.000000120 -0.000000575 -0.000001101 29 6 -0.000000116 0.000001997 -0.000000397 30 6 -0.000000049 0.000001066 -0.000000551 31 6 -0.000000388 0.000001704 -0.000000206 32 1 0.000000224 -0.000001353 -0.000002132 33 1 0.000000106 -0.000001507 0.000001428 34 1 0.000000251 -0.000002518 0.000000917 35 1 -0.000000156 0.000002066 -0.000002441 36 1 -0.000000099 0.000001578 -0.000002922 37 1 0.000000056 0.000000728 -0.000004101 38 1 -0.000000263 0.000001550 0.000001822 39 1 -0.000000352 0.000002931 0.000000656 40 1 0.000000224 -0.000001435 -0.000000817 41 1 -0.000000427 0.000003566 0.000000561 42 1 0.000000205 -0.000003059 0.000003529 43 1 0.000000559 -0.000003819 -0.000001982 44 1 -0.000000383 0.000001200 0.000006088 45 1 0.000000369 -0.000002657 -0.000001597 46 1 -0.000000213 0.000001922 -0.000000650 47 1 0.000000172 -0.000001329 -0.000001094 48 1 -0.000000398 0.000003270 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000075 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 Trust test= 0.00D+00 RLast= 5.18D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00030 0.00275 0.00312 0.00362 0.00513 Eigenvalues --- 0.00557 0.01001 0.01130 0.01412 0.01504 Eigenvalues --- 0.01796 0.01874 0.01987 0.02043 0.02067 Eigenvalues --- 0.02129 0.02146 0.02153 0.02166 0.02175 Eigenvalues --- 0.02190 0.02197 0.02205 0.02230 0.02235 Eigenvalues --- 0.02239 0.02261 0.02268 0.02288 0.02449 Eigenvalues --- 0.02505 0.02683 0.02988 0.03220 0.03891 Eigenvalues --- 0.04860 0.04934 0.05409 0.05594 0.05651 Eigenvalues --- 0.05696 0.05945 0.06106 0.06467 0.06885 Eigenvalues --- 0.07393 0.08127 0.09151 0.09328 0.12449 Eigenvalues --- 0.13739 0.14571 0.15361 0.15960 0.15986 Eigenvalues --- 0.16003 0.16004 0.16017 0.16023 0.16066 Eigenvalues --- 0.16088 0.16114 0.16530 0.16927 0.17368 Eigenvalues --- 0.18095 0.18920 0.20180 0.21103 0.22194 Eigenvalues --- 0.22661 0.22768 0.23176 0.23855 0.24154 Eigenvalues --- 0.24162 0.24349 0.24745 0.24969 0.25122 Eigenvalues --- 0.25139 0.25907 0.25986 0.26703 0.27315 Eigenvalues --- 0.28215 0.28728 0.29427 0.31003 0.31588 Eigenvalues --- 0.32469 0.33195 0.34201 0.34452 0.34520 Eigenvalues --- 0.34549 0.34676 0.34915 0.35106 0.35364 Eigenvalues --- 0.35430 0.35481 0.35494 0.35530 0.35560 Eigenvalues --- 0.35583 0.35664 0.36048 0.36197 0.36461 Eigenvalues --- 0.37733 0.41337 0.41551 0.42506 0.42934 Eigenvalues --- 0.43018 0.44027 0.44744 0.45536 0.46458 Eigenvalues --- 0.46860 0.47013 0.47297 0.47608 0.48137 Eigenvalues --- 0.48290 0.49083 0.49889 0.50460 0.51903 Eigenvalues --- 0.53423 0.54142 0.55919 0.56741 0.61418 Eigenvalues --- 0.63443 0.67815 1.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.33171326D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96930377D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00013871 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 3.30693 -0.00000 0.00000 -0.00000 -0.00000 3.30693 R2 3.23520 -0.00000 0.00000 0.00000 0.00000 3.23520 R3 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 R4 2.53421 -0.00000 0.00000 -0.00000 -0.00000 2.53421 R5 2.65691 -0.00000 0.00000 0.00000 0.00000 2.65691 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R9 2.53606 0.00000 0.00000 0.00000 0.00000 2.53606 R10 2.45481 -0.00000 0.00000 -0.00000 -0.00000 2.45481 R11 2.60331 0.00000 0.00000 -0.00000 -0.00000 2.60331 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50289 0.00000 0.00000 -0.00000 -0.00000 2.50289 R14 2.55783 0.00000 0.00000 -0.00000 -0.00000 2.55783 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84575 -0.00000 0.00000 0.00000 0.00000 2.84575 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63801 0.00000 0.00000 0.00000 0.00000 2.63801 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00000 0.00000 -0.00000 -0.00000 2.65276 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R47 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64953 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69961 -0.00000 0.00000 -0.00000 -0.00000 2.69961 A1 1.56319 0.00000 0.00000 0.00000 0.00000 1.56319 A2 1.86962 -0.00000 0.00000 -0.00000 -0.00000 1.86962 A3 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A4 1.91028 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27457 0.00000 0.00000 0.00000 0.00000 2.27458 A6 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95684 A7 1.79361 0.00000 0.00000 -0.00000 -0.00000 1.79361 A8 1.79181 -0.00000 0.00000 0.00000 0.00000 1.79181 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90848 0.00000 0.00000 -0.00000 -0.00000 1.90848 A14 1.92572 -0.00000 0.00000 0.00000 0.00000 1.92572 A15 1.94259 -0.00000 0.00000 -0.00000 -0.00000 1.94259 A16 1.97255 -0.00000 0.00000 0.00000 0.00000 1.97255 A17 1.85447 0.00000 0.00000 0.00000 0.00000 1.85447 A18 1.92016 0.00000 0.00000 0.00000 0.00000 1.92016 A19 1.89873 -0.00000 0.00000 -0.00000 -0.00000 1.89873 A20 1.87151 -0.00000 0.00000 -0.00000 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89192 -0.00000 0.00000 0.00000 0.00000 1.89192 A23 1.87695 -0.00000 0.00000 0.00000 0.00000 1.87695 A24 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A25 1.94530 0.00000 0.00000 -0.00000 -0.00000 1.94530 A26 1.90530 0.00000 0.00000 0.00000 0.00000 1.90530 A27 2.14812 -0.00000 0.00000 -0.00000 -0.00000 2.14812 A28 2.10605 0.00000 0.00000 0.00000 0.00000 2.10605 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92647 0.00000 0.00000 -0.00000 -0.00000 1.92647 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91967 -0.00000 0.00000 0.00000 0.00000 1.91967 A33 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89933 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89617 A35 1.89054 0.00000 0.00000 0.00000 0.00000 1.89054 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10795 -0.00000 0.00000 -0.00000 -0.00000 2.10795 A38 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 A44 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A47 2.20556 -0.00000 0.00000 0.00000 0.00000 2.20556 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06647 0.00000 0.00000 -0.00000 -0.00000 2.06647 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09561 -0.00000 0.00000 0.00000 0.00000 2.09561 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21202 0.00000 0.00000 -0.00000 -0.00000 2.21202 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A59 2.25474 0.00000 0.00000 -0.00000 -0.00000 2.25474 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A62 2.12925 0.00000 0.00000 0.00000 0.00000 2.12925 A63 2.12546 -0.00000 0.00000 0.00000 0.00000 2.12546 A64 2.08610 0.00000 0.00000 -0.00000 -0.00000 2.08610 A65 2.07163 -0.00000 0.00000 0.00000 0.00000 2.07163 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00195 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15828 -0.00000 0.00000 0.00000 0.00000 2.15828 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A71 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 A72 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11088 A73 2.07394 0.00000 0.00000 -0.00000 -0.00000 2.07394 A74 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09845 -0.00000 0.00000 0.00000 0.00000 2.09845 A77 2.09333 0.00000 0.00000 -0.00000 -0.00000 2.09333 A78 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09302 0.00000 0.00000 -0.00000 -0.00000 2.09302 A81 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09627 0.00000 0.00000 -0.00000 -0.00000 2.09627 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00708 D2 3.12091 0.00000 0.00000 -0.00000 -0.00000 3.12091 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14025 -0.00000 0.00000 -0.00002 -0.00002 3.14023 D5 -2.80458 0.00000 0.00000 0.00000 0.00000 -2.80458 D6 -0.72532 -0.00000 0.00000 0.00000 0.00000 -0.72532 D7 1.39714 -0.00000 0.00000 0.00000 0.00000 1.39714 D8 3.11390 0.00000 0.00000 0.00001 0.00001 3.11391 D9 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D10 -0.98135 0.00000 0.00000 0.00001 0.00001 -0.98133 D11 1.10579 0.00000 0.00000 0.00001 0.00001 1.10580 D12 -3.11957 0.00000 0.00000 0.00001 0.00001 -3.11956 D13 2.12754 0.00000 0.00000 0.00002 0.00002 2.12756 D14 -2.06851 0.00000 0.00000 0.00002 0.00002 -2.06849 D15 -0.01069 0.00000 0.00000 0.00002 0.00002 -0.01066 D16 -0.00375 -0.00000 0.00000 -0.00000 -0.00000 -0.00375 D17 -3.13850 0.00000 0.00000 0.00000 0.00000 -3.13850 D18 -3.11536 -0.00000 0.00000 -0.00001 -0.00001 -3.11537 D19 0.03307 -0.00000 0.00000 -0.00001 -0.00001 0.03306 D20 -0.00831 -0.00000 0.00000 0.00000 0.00000 -0.00830 D21 -3.12054 -0.00000 0.00000 -0.00000 -0.00000 -3.12054 D22 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D23 -3.13698 0.00000 0.00000 0.00002 0.00002 -3.13696 D24 0.00593 -0.00000 0.00000 0.00000 0.00000 0.00593 D25 -3.14030 -0.00000 0.00000 0.00000 0.00000 -3.14030 D26 0.00684 0.00000 0.00000 0.00000 0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92419 0.00000 0.00000 0.00003 0.00003 -0.92417 D31 1.24686 0.00000 0.00000 0.00003 0.00003 1.24688 D32 -2.98856 0.00000 0.00000 0.00003 0.00003 -2.98854 D33 -2.99430 0.00000 0.00000 0.00002 0.00002 -2.99428 D34 -0.82325 0.00000 0.00000 0.00003 0.00003 -0.82323 D35 1.22451 0.00000 0.00000 0.00002 0.00002 1.22454 D36 1.17201 0.00000 0.00000 0.00002 0.00002 1.17204 D37 -2.94013 0.00000 0.00000 0.00003 0.00003 -2.94010 D38 -0.89236 0.00000 0.00000 0.00003 0.00003 -0.89234 D39 1.15754 -0.00000 0.00000 -0.00001 -0.00001 1.15754 D40 -0.92709 0.00000 0.00000 -0.00001 -0.00001 -0.92709 D41 -3.02712 0.00000 0.00000 -0.00001 -0.00001 -3.02712 D42 -3.07496 -0.00000 0.00000 -0.00000 -0.00000 -3.07496 D43 1.12360 -0.00000 0.00000 -0.00001 -0.00001 1.12359 D44 -0.97643 -0.00000 0.00000 -0.00000 -0.00000 -0.97644 D45 -0.96844 -0.00000 0.00000 -0.00001 -0.00001 -0.96845 D46 -3.05307 0.00000 0.00000 -0.00001 -0.00001 -3.05308 D47 1.13008 0.00000 0.00000 -0.00000 -0.00000 1.13008 D48 -3.09928 0.00000 0.00000 0.00001 0.00001 -3.09927 D49 0.04732 0.00000 0.00000 0.00000 0.00000 0.04732 D50 1.12370 0.00000 0.00000 0.00001 0.00001 1.12370 D51 -2.01290 0.00000 0.00000 0.00000 0.00000 -2.01289 D52 -0.98915 0.00000 0.00000 0.00001 0.00001 -0.98914 D53 2.15745 0.00000 0.00000 0.00000 0.00000 2.15745 D54 1.12784 -0.00000 0.00000 0.00001 0.00001 1.12785 D55 -0.97540 -0.00000 0.00000 0.00001 0.00001 -0.97539 D56 -3.06328 -0.00000 0.00000 0.00001 0.00001 -3.06327 D57 -1.07246 0.00000 0.00000 0.00001 0.00001 -1.07246 D58 3.10748 0.00000 0.00000 0.00001 0.00001 3.10749 D59 1.01961 0.00000 0.00000 0.00001 0.00001 1.01961 D60 -3.11781 0.00000 0.00000 0.00001 0.00001 -3.11780 D61 1.06214 0.00000 0.00000 0.00001 0.00001 1.06215 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92770 0.00000 0.00000 0.00006 0.00006 1.92777 D64 -1.24522 0.00000 0.00000 0.00007 0.00007 -1.24516 D65 -2.17224 0.00000 0.00000 0.00006 0.00006 -2.17217 D66 0.93802 0.00000 0.00000 0.00007 0.00007 0.93809 D67 -0.11002 0.00000 0.00000 0.00006 0.00006 -0.10996 D68 3.00024 0.00000 0.00000 0.00007 0.00007 3.00031 D69 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D74 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D86 3.13895 0.00000 0.00000 0.00002 0.00002 3.13896 D87 -3.14071 -0.00000 0.00000 -0.00002 -0.00002 -3.14073 D88 -0.00177 -0.00000 0.00000 0.00000 0.00000 -0.00177 D89 -3.11817 -0.00000 0.00000 0.00012 0.00012 -3.11804 D90 0.02377 0.00000 0.00000 0.00013 0.00013 0.02390 D91 0.02251 0.00000 0.00000 0.00014 0.00014 0.02265 D92 -3.11873 0.00000 0.00000 0.00015 0.00015 -3.11859 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14086 0.00000 0.00000 0.00002 0.00002 -3.14085 D102 0.00232 0.00000 0.00000 0.00002 0.00002 0.00235 D103 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D104 -3.13961 -0.00000 0.00000 0.00002 0.00002 -3.13959 D105 3.14112 -0.00000 0.00000 -0.00001 -0.00001 3.14111 D106 0.00055 -0.00000 0.00000 -0.00001 -0.00001 0.00054 D107 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00014 D108 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D109 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D110 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D111 3.13965 0.00000 0.00000 -0.00001 -0.00001 3.13964 D112 -0.00115 0.00000 0.00000 -0.00001 -0.00001 -0.00116 D113 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D114 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 D115 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D116 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D119 3.14092 0.00000 0.00000 -0.00001 -0.00001 3.14091 D120 -0.00059 -0.00000 0.00000 -0.00001 -0.00001 -0.00059 D121 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D122 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D123 3.14134 -0.00000 0.00000 0.00000 0.00000 3.14134 D124 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000855 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-6.257618D-11 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) 1.75 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,23) 1.341 -DE/DX = 0.0 ! ! R5 R(4,10) 1.406 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9774 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3514 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4498 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.299 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3776 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3245 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3535 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5621 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5473 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5059 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0941 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.396 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3738 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3871 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0842 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0811 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -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) 1.084 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4021 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.564 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1211 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.2038 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4512 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3236 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1189 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7664 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6629 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3416 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.141 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6694 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9549 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3479 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3358 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3023 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0188 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2533 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.017 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7892 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2296 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5667 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.399 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5412 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6413 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4574 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1656 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0783 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6679 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2532 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3786 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6308 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9888 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8236 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6425 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3201 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5408 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7767 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6611 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3501 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9863 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6637 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3026 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8368 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8589 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5875 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0433 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3692 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3827 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9165 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7008 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4001 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5304 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0694 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.414 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8455 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7392 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1869 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6259 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.187 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5457 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4572 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9971 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7797 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5246 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6956 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7034 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6356 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6604 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8954 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4436 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6609 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9445 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.828 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2274 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8282 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2326 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9392 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7786 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3004 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9211 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8577 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0352 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1072 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9966 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9977 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4058 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.815 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.214 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9219 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.6905 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.5577 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.0503 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4141 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0714 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.2263 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.3576 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.7377 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9005 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.5156 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.6109 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2147 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8227 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.4978 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.8941 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4758 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7935 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3108 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7347 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3395 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9259 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3917 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9808 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4643 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8072 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9508 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.4412 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.2306 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5595 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.1675 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1607 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1527 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4553 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1271 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.322 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.1186 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.4414 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.1823 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.3772 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.9457 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4879 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.9285 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.7487 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.5751 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7112 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3834 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3303 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.6735 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6128 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6208 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.886 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5123 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4473 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0459 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4196 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6368 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8564 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7699 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.4528 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3423 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.4563 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7486 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.3 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.9049 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0684 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.991 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.657 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2836 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9762 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4523 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2437 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2802 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8211 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1796 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1207 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8785 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0483 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9664 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4663 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4519 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0002 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8493 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9504 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1013 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.6507 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.3696 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.298 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.6818 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9913 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0958 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0079 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.905 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9576 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1302 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.123 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7891 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9572 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1346 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0227 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8855 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9721 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0307 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0082 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9497 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0218 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9764 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8881 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0666 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0069 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9845 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9337 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0439 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0062 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9888 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.961 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.034 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.008 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.997 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9857 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751504 -1.714516 2.562698 2 9 0 -3.569186 -1.142761 1.731909 3 9 0 -7.010345 -1.112179 -1.438199 4 8 0 -0.873559 0.290269 -1.258484 5 7 0 -2.130712 2.040710 0.730746 6 7 0 1.550276 -1.017723 0.229860 7 7 0 -1.823375 2.743140 -0.382147 8 7 0 -3.484780 3.761557 0.751152 9 7 0 8.660959 0.929677 -1.670675 10 6 0 -1.561303 -0.209816 -0.138802 11 6 0 -0.886715 -1.562265 0.256173 12 6 0 -1.438143 0.801591 1.025628 13 6 0 -3.038210 -0.457604 -0.476237 14 6 0 -0.805311 -2.513698 -0.940737 15 6 0 0.478423 -1.383337 0.866206 16 6 0 -3.968980 -0.907489 0.461857 17 6 0 -3.519364 -0.242483 -1.770090 18 6 0 2.652168 -0.968559 1.055227 19 6 0 -5.304170 -1.134881 0.170777 20 6 0 -4.851004 -0.456607 -2.113591 21 6 0 -3.122143 2.659646 1.390302 22 6 0 2.404217 -1.316042 2.361012 23 6 0 -5.722418 -0.899782 -1.130726 24 6 0 3.948876 -0.565543 0.491436 25 6 0 -2.665698 3.762724 -0.326432 26 6 0 5.113810 -0.522484 1.273535 27 6 0 4.033862 -0.212301 -0.863929 28 6 0 6.325763 -0.139216 0.723647 29 6 0 5.240869 0.172596 -1.425714 30 6 0 6.396817 0.211579 -0.633211 31 6 0 7.644690 0.607347 -1.205049 32 1 0 -1.527031 -2.012006 1.020952 33 1 0 -0.380152 1.026614 1.182497 34 1 0 -1.859322 0.401280 1.947617 35 1 0 -0.152186 -2.100516 -1.710751 36 1 0 -1.796841 -2.677963 -1.370246 37 1 0 -0.403921 -3.479713 -0.623561 38 1 0 -1.072262 1.245531 -1.315178 39 1 0 -2.815624 0.095719 -2.522177 40 1 0 -5.989074 -1.482684 0.934835 41 1 0 -5.210879 -0.286118 -3.121964 42 1 0 -3.535533 2.282942 2.315546 43 1 0 3.087328 -1.361054 3.197085 44 1 0 -2.680003 4.529053 -1.089425 45 1 0 5.080900 -0.791505 2.324005 46 1 0 3.135422 -0.243993 -1.469683 47 1 0 7.219378 -0.110130 1.337847 48 1 0 5.294578 0.443808 -2.474759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753073 4.678898 0.000000 4 O 4.611011 4.273456 6.297563 0.000000 5 N 5.075917 3.634009 6.201278 2.932834 0.000000 6 N 2.562360 5.336729 8.722131 3.130652 4.811920 7 N 5.930666 4.755766 6.548541 2.772488 1.351442 8 N 7.156478 5.002134 6.401263 4.786120 2.189802 9 N 9.352683 12.862699 15.805473 9.564820 11.111318 10 C 3.861515 2.898542 5.674042 1.405974 2.478953 11 C 2.833196 3.090216 6.369640 2.392957 3.841117 12 C 3.672592 2.969964 6.386109 2.407773 1.449835 13 C 5.017657 2.372189 4.139045 2.420112 2.919235 14 C 3.916174 4.081852 6.380766 2.822739 5.029233 15 C 1.749953 4.146138 7.839990 3.023759 4.306975 16 C 5.229511 1.352117 3.591937 3.738426 3.484740 17 C 6.259412 3.616210 3.612959 2.746971 3.659987 18 C 2.538000 6.260471 9.980077 4.400983 5.660117 19 C 6.536700 2.333959 2.345283 4.868691 4.524244 20 C 7.405275 4.111171 2.355564 4.136315 4.661205 21 C 5.959273 3.843805 6.111071 4.205489 1.342024 22 C 1.711993 6.008939 10.154287 5.140506 5.872915 23 C 7.497789 3.590282 1.341047 4.994395 5.001192 24 C 3.979127 7.641545 11.141222 5.201011 6.619004 25 C 7.072799 5.396002 6.623946 4.017265 2.090255 26 C 4.702403 8.717183 12.437699 6.551356 7.703744 27 C 4.977178 8.087674 11.095678 4.948841 6.754333 28 C 6.077503 9.996686 13.545184 7.479541 8.732932 29 C 6.294682 9.450810 12.318402 6.117846 7.904453 30 C 6.767070 10.331953 13.496382 7.297638 8.827505 31 C 8.191640 11.723464 14.757410 8.524315 10.067786 32 H 2.767165 2.330546 6.076499 3.305045 4.107695 33 H 3.270993 3.895893 7.443248 2.596929 2.072904 34 H 3.416333 2.313920 6.347231 3.356059 2.059650 35 H 4.384976 4.944198 6.934367 2.537869 5.198580 36 H 4.784385 3.888627 5.443980 3.110521 5.176052 37 H 3.821410 4.585682 7.064962 3.851811 5.940625 38 H 5.208254 4.606876 6.390208 0.977354 2.436890 39 H 6.469722 4.494322 4.497744 2.325164 3.851442 40 H 6.938232 2.570356 2.609897 5.841447 5.229045 41 H 8.360963 5.195101 2.599138 4.755746 5.453891 42 H 5.866808 3.475227 6.139362 4.881653 2.131617 43 H 2.446111 6.819353 11.113541 6.186080 6.699460 44 H 8.005960 6.396878 7.120183 4.610760 3.131548 45 H 4.433124 8.677439 12.667091 7.032783 7.909947 46 H 4.909745 7.483966 10.182893 4.049934 6.147676 47 H 6.775522 10.845032 14.532568 8.508635 9.613473 48 H 7.118557 9.938791 12.446151 6.288784 8.243803 6 7 8 9 10 6 N 0.000000 7 N 5.089220 0.000000 8 N 6.961685 2.254286 0.000000 9 N 7.613555 10.717752 12.704478 0.000000 10 C 3.235822 2.974532 4.501509 10.399024 0.000000 11 C 2.497226 4.452111 5.944580 10.053884 1.562112 12 C 3.588008 2.428959 3.609080 10.453627 1.547259 13 C 4.676164 3.424826 4.416698 11.841528 1.535095 14 C 3.026058 5.383570 7.029998 10.099500 2.553918 15 C 1.299030 4.887174 6.495394 8.873539 2.558842 16 C 5.525229 4.317760 4.702992 12.939792 2.577683 17 C 5.504729 3.703607 4.731827 12.236998 2.548759 18 C 1.377612 5.989427 7.754263 6.865815 4.444629 19 C 6.855701 5.240296 5.255675 14.236508 3.867899 20 C 6.839809 4.733161 5.278847 13.590110 3.844845 21 C 6.058148 2.198941 1.324473 12.296498 3.606687 22 C 2.315172 6.471044 7.940652 7.774611 4.816446 23 C 7.399809 5.388301 5.502415 14.509307 4.332995 24 C 2.454826 6.710396 8.605259 5.395751 5.557500 25 C 6.398169 1.323693 1.353545 11.752714 4.127464 26 C 3.746104 7.844113 9.620896 4.833157 6.830050 27 C 2.830774 6.578295 8.656212 4.833733 5.641957 28 C 4.880664 8.714310 10.557630 3.511189 7.934394 29 C 4.216428 7.589484 9.682785 3.511438 6.933391 30 C 5.073957 8.604847 10.590787 2.591975 7.984590 31 C 6.468516 9.740792 11.732044 1.163403 9.303490 32 H 3.329300 4.966680 6.102426 10.940452 2.143384 33 H 2.968734 2.734495 4.159890 9.481122 2.160950 34 H 4.073036 3.303544 3.919835 11.137664 2.194402 35 H 2.799426 5.293303 7.178513 9.319613 2.833969 36 H 4.064471 5.510480 6.986908 11.066657 2.768336 37 H 3.257085 6.387254 7.988586 10.134654 3.502392 38 H 3.793041 1.917694 4.052203 9.744831 1.934180 39 H 5.279635 3.545860 4.959921 11.538306 2.710563 40 H 7.586499 6.078246 5.814404 15.074204 4.730544 41 H 7.581766 5.306428 5.862091 14.000439 4.714285 42 H 6.411703 3.228129 2.153186 12.902547 4.016871 43 H 3.359291 7.332824 8.684258 7.746476 5.836374 44 H 7.099472 2.103222 2.150451 11.912631 4.961053 45 H 4.111195 8.214985 9.827264 5.633539 7.107927 46 H 2.449447 5.890277 8.050069 5.652385 4.881765 47 H 5.847228 9.636955 11.397945 3.494361 8.904537 48 H 4.844671 7.767316 9.924267 3.495017 7.272346 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526981 2.530096 0.000000 14 C 1.531158 3.906176 3.070688 0.000000 15 C 1.505907 2.910765 3.876318 2.488118 0.000000 16 C 3.157752 3.105467 1.395976 3.815230 4.491026 17 C 3.574690 3.638352 1.397083 3.634877 4.922794 18 C 3.676229 4.457012 5.914969 4.280827 2.221021 19 C 4.438903 4.407591 2.451919 4.834908 5.829557 20 C 4.749089 4.804724 2.442775 4.687733 6.175824 21 C 4.909982 2.534010 3.634316 6.129024 5.439160 22 C 3.914231 4.585996 6.197331 4.757835 2.438782 23 C 5.074091 5.089159 2.798008 5.178684 6.532380 24 C 4.942847 5.583404 7.054603 5.333734 3.585148 25 C 5.644441 3.478974 4.239383 6.575096 6.147343 26 C 6.174339 6.689000 8.337946 6.626004 4.732209 27 C 5.223898 5.877180 7.086938 5.359097 4.123814 28 C 7.366372 7.826529 9.445903 7.698088 5.979929 29 C 6.586787 7.142402 8.357141 6.633828 5.509511 30 C 7.548997 8.030346 9.460031 7.706643 6.310261 31 C 8.923410 9.354758 10.760559 9.011842 7.720641 32 H 1.094147 2.815005 2.634654 2.149604 2.107372 33 H 2.795886 1.092973 3.466926 4.150023 2.577800 34 H 2.768115 1.089819 2.828873 4.236818 3.133586 35 H 2.167495 4.190905 3.542926 1.090969 2.748221 36 H 2.172176 4.239832 2.696339 1.092975 3.443051 37 H 2.164168 4.703084 4.011774 1.093114 2.718957 38 H 3.222932 2.410461 2.733028 3.787251 3.751533 39 H 3.766807 3.870740 2.131099 3.653953 4.951716 40 H 5.147911 5.092850 3.427756 5.608223 6.468624 41 H 5.633716 5.711319 3.427793 5.397119 7.034028 42 H 5.103222 2.873558 3.943599 6.408217 5.626191 43 H 4.947976 5.465543 7.199426 5.796792 3.498554 44 H 6.490815 4.462021 5.036969 7.289508 6.982586 45 H 6.362580 6.835325 8.594928 6.947803 4.863973 46 H 4.570996 5.313880 6.256700 4.578288 3.716736 47 H 8.305868 8.710992 10.422560 8.681285 6.876334 48 H 7.049163 7.596726 8.616379 6.950447 6.139695 16 17 18 19 20 16 C 0.000000 17 C 2.371913 0.000000 18 C 6.647963 6.826229 0.000000 19 C 1.385340 2.783679 8.007073 0.000000 20 C 2.759382 1.391800 8.160948 2.425645 0.000000 21 C 3.782009 4.309084 6.827797 4.543888 4.997725 22 C 6.662683 7.301188 1.373790 8.015559 8.567317 23 C 2.368739 2.386268 8.655449 1.387124 1.386286 24 C 7.925291 7.809832 1.470284 9.276089 9.178013 25 C 4.912315 4.342185 7.250773 5.585274 5.076638 26 C 9.127109 9.158261 2.511240 10.494065 10.524945 27 C 8.141650 7.607448 2.482774 9.440372 8.975644 28 C 10.326689 10.156570 3.780616 11.685562 11.535631 29 C 9.463129 8.776820 3.762801 10.745051 10.134839 30 C 10.483378 9.991462 4.273868 11.805611 11.364483 31 C 11.830073 11.210601 5.702421 13.137778 12.573774 32 H 2.737820 3.858823 4.307628 3.969751 4.826326 33 H 4.140020 4.492552 3.632062 5.471891 5.749144 34 H 2.893271 4.122076 4.798579 4.169404 5.116594 35 H 4.550984 3.846258 4.098336 5.569160 4.994358 36 H 3.348039 3.009738 5.347771 4.130038 3.849012 37 H 4.528146 4.636828 4.296963 5.490141 5.579955 38 H 4.022974 2.899903 4.938865 5.077743 4.220619 39 H 3.352777 1.084096 6.620216 3.867717 2.148203 40 H 2.152983 3.867064 8.657359 1.083441 3.411882 41 H 3.843460 2.165800 8.929846 3.401653 1.084155 42 H 3.715224 4.803171 7.102697 4.405635 5.371484 43 H 7.581469 8.341008 2.220580 8.923393 9.593665 44 H 5.798615 4.892381 7.953321 6.368243 5.533441 45 H 9.240204 9.540837 2.745885 10.611502 10.883341 46 H 7.392130 6.661563 2.670899 8.643581 8.015161 47 H 11.250888 11.180222 4.655769 12.619485 12.558924 48 H 9.811382 8.868659 4.630109 11.037417 10.191860 21 22 23 24 25 21 C 0.000000 22 C 6.876702 0.000000 23 C 5.078045 8.854813 0.000000 24 C 7.823625 2.538609 9.812087 0.000000 25 C 2.091004 7.662914 5.632884 7.947036 0.000000 26 C 8.830090 3.025597 11.106154 1.403782 9.024613 27 C 8.033557 3.778126 9.784110 1.403217 7.808574 28 C 9.876284 4.409582 12.213756 2.425957 9.857696 29 C 9.168169 4.960033 11.019558 2.426841 8.752784 30 C 10.034851 5.219181 12.180250 2.803777 9.738270 31 C 11.263767 6.624105 13.452008 4.232348 10.818154 32 H 4.950265 4.211275 4.844382 5.688427 6.038171 33 H 3.198201 3.824872 6.132031 4.664012 3.871289 34 H 2.646797 4.614960 5.108078 6.065507 4.137735 35 H 6.410641 4.871329 5.727624 4.901477 6.527761 36 H 6.153626 5.781523 4.316185 6.398550 6.582317 37 H 7.009714 4.634089 5.932931 5.355599 7.593208 38 H 3.677139 5.671149 5.124485 5.635216 3.138936 39 H 4.687767 7.285969 3.372922 7.434891 4.276762 40 H 5.058225 8.515226 2.162735 9.990025 6.336397 41 H 5.779349 9.439992 2.145526 9.850678 5.539500 42 H 1.081145 6.945170 5.175808 8.213259 3.150622 43 H 7.614987 1.080595 9.826207 2.948837 8.471457 44 H 3.136753 8.480563 6.223363 8.508588 1.081491 45 H 8.948304 2.727845 11.342776 2.165836 9.368862 46 H 7.467780 4.044524 8.888547 2.147345 7.142393 47 H 10.706141 5.068221 13.198768 3.408811 10.746326 48 H 9.523120 5.902198 11.179707 3.409988 8.887997 26 27 28 29 30 26 C 0.000000 27 C 2.414799 0.000000 28 C 1.384956 2.789005 0.000000 29 C 2.790201 1.385862 2.427751 0.000000 30 C 2.412599 2.411734 1.403270 1.402069 0.000000 31 C 3.718232 3.718368 2.452914 2.452765 1.428572 32 H 6.810524 6.141274 8.078497 7.520846 8.394519 33 H 5.708906 5.020586 6.821950 6.255236 7.063171 34 H 7.066279 6.558269 8.293724 7.864119 8.652196 35 H 6.255146 4.669631 7.192831 5.859464 7.028251 36 H 7.706670 6.350822 8.763922 7.593294 8.719444 37 H 6.541370 5.516129 7.632990 6.771001 7.737943 38 H 6.935041 5.329296 7.797762 6.404609 7.571081 39 H 8.812805 7.054086 9.703377 8.131127 9.404823 40 H 11.149472 10.262001 12.389702 11.594126 12.599190 41 H 11.223880 9.516796 12.161596 10.598430 11.881927 42 H 9.152450 8.580853 10.278432 9.771173 10.565855 43 H 2.917169 4.325205 4.254203 5.325419 5.300665 44 H 9.583586 8.222364 10.304552 9.046105 10.061679 45 H 1.084870 3.405098 2.129862 3.874980 3.388648 46 H 3.393644 1.084037 3.872977 2.146715 3.397636 47 H 2.146529 3.873728 1.084728 3.410528 2.159901 48 H 3.875062 2.148175 3.410727 1.084867 2.158741 31 32 33 34 35 31 C 0.000000 32 H 9.794720 0.000000 33 H 8.382973 3.251867 0.000000 34 H 10.015389 2.606352 1.778875 0.000000 35 H 8.269191 3.059450 4.266356 4.749416 0.000000 36 H 9.998152 2.496823 4.716714 4.527014 1.776029 37 H 9.045569 2.473855 4.854831 4.877627 1.774130 38 H 8.740975 4.034335 2.601022 3.460932 3.492713 39 H 10.555319 4.319345 4.530198 4.581150 3.546233 40 H 13.958038 4.494155 6.149627 4.650795 6.438176 41 H 13.028372 5.806305 6.602088 6.116052 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10.485519 7.610395 0.000000 44 H 5.807101 4.167826 9.291375 0.000000 45 H 11.654814 9.148509 2.249663 10.009568 0.000000 46 H 8.508381 8.075580 4.798840 7.532976 4.298456 47 H 13.207277 11.061229 4.700575 11.198724 2.451503 48 H 10.550653 10.212751 6.348172 9.066549 4.959818 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.478952 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741276 0.0622984 0.0594970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01060 -24.77496 -24.76528 -19.19437 -14.47625 Alpha occ. eigenvalues -- -14.41235 -14.38109 -14.37881 -14.37443 -10.31483 Alpha occ. eigenvalues -- -10.31104 -10.30091 -10.29085 -10.28834 -10.27085 Alpha occ. eigenvalues -- -10.26859 -10.26485 -10.26425 -10.26394 -10.25512 Alpha occ. eigenvalues -- -10.25017 -10.24341 -10.24225 -10.24145 -10.23731 Alpha occ. eigenvalues -- -10.23451 -10.23340 -10.23187 -10.23028 -10.22656 Alpha occ. eigenvalues -- -10.20323 -8.02705 -5.97346 -5.96981 -5.96721 Alpha occ. eigenvalues -- -1.26027 -1.25389 -1.12089 -1.05865 -0.99927 Alpha occ. eigenvalues -- -0.93846 -0.93385 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0.52822 0.53404 0.54198 Alpha virt. eigenvalues -- 0.54401 0.54565 0.54900 0.55104 0.56322 Alpha virt. eigenvalues -- 0.57136 0.57448 0.57688 0.58463 0.58559 Alpha virt. eigenvalues -- 0.59009 0.59235 0.59426 0.59884 0.60327 Alpha virt. eigenvalues -- 0.60859 0.61193 0.62036 0.62228 0.62945 Alpha virt. eigenvalues -- 0.63728 0.64850 0.65057 0.65701 0.65788 Alpha virt. eigenvalues -- 0.65890 0.66080 0.66505 0.66643 0.67814 Alpha virt. eigenvalues -- 0.68731 0.70014 0.71219 0.71450 0.72680 Alpha virt. eigenvalues -- 0.72854 0.73945 0.74592 0.74879 0.75998 Alpha virt. eigenvalues -- 0.77045 0.77651 0.78403 0.78581 0.79135 Alpha virt. eigenvalues -- 0.79382 0.80057 0.80165 0.80832 0.80910 Alpha virt. eigenvalues -- 0.81980 0.82252 0.82848 0.83188 0.83932 Alpha virt. eigenvalues -- 0.84166 0.84415 0.84736 0.85823 0.86464 Alpha virt. eigenvalues -- 0.87140 0.87303 0.87953 0.88161 0.88793 Alpha virt. eigenvalues -- 0.89196 0.89877 0.90432 0.90790 0.91738 Alpha virt. eigenvalues -- 0.92669 0.93437 0.94337 0.95169 0.95527 Alpha virt. eigenvalues -- 0.95786 0.96174 0.97610 0.98130 0.99007 Alpha virt. eigenvalues -- 0.99479 1.00001 1.00630 1.01867 1.02814 Alpha virt. eigenvalues -- 1.03963 1.05037 1.05553 1.07359 1.09469 Alpha virt. eigenvalues -- 1.10590 1.11883 1.12855 1.13574 1.14187 Alpha virt. eigenvalues -- 1.15078 1.15840 1.16769 1.17298 1.17906 Alpha virt. eigenvalues -- 1.18706 1.19261 1.21119 1.22144 1.22200 Alpha virt. eigenvalues -- 1.22836 1.23289 1.25418 1.26244 1.27890 Alpha virt. eigenvalues -- 1.28263 1.28695 1.30338 1.30918 1.31372 Alpha virt. eigenvalues -- 1.32830 1.33414 1.34118 1.35059 1.35898 Alpha virt. eigenvalues -- 1.36259 1.37082 1.37278 1.37552 1.37795 Alpha virt. eigenvalues -- 1.38110 1.39076 1.39380 1.40163 1.41406 Alpha virt. eigenvalues -- 1.42788 1.43120 1.43581 1.44459 1.45504 Alpha virt. eigenvalues -- 1.46807 1.47436 1.48570 1.49326 1.49844 Alpha virt. eigenvalues -- 1.51464 1.51850 1.52018 1.53295 1.54353 Alpha virt. eigenvalues -- 1.56853 1.58277 1.60010 1.62519 1.63270 Alpha virt. eigenvalues -- 1.64633 1.65938 1.67965 1.68813 1.70530 Alpha virt. eigenvalues -- 1.71941 1.73427 1.74808 1.74987 1.75565 Alpha virt. eigenvalues -- 1.76324 1.76864 1.77202 1.78011 1.79740 Alpha virt. eigenvalues -- 1.80088 1.80490 1.80982 1.81456 1.81719 Alpha virt. eigenvalues -- 1.81926 1.83072 1.84768 1.85534 1.86104 Alpha virt. eigenvalues -- 1.87068 1.88296 1.89384 1.89989 1.90907 Alpha virt. eigenvalues -- 1.91530 1.91938 1.92421 1.92971 1.93325 Alpha virt. eigenvalues -- 1.93399 1.94074 1.95126 1.95765 1.96534 Alpha virt. eigenvalues -- 1.96591 1.97658 1.97967 1.98169 2.00086 Alpha virt. eigenvalues -- 2.00506 2.00915 2.02881 2.03752 2.05172 Alpha virt. eigenvalues -- 2.05248 2.06088 2.06253 2.06547 2.08228 Alpha virt. eigenvalues -- 2.08328 2.09819 2.10692 2.11493 2.12319 Alpha virt. eigenvalues -- 2.12552 2.12962 2.14407 2.15260 2.16311 Alpha virt. eigenvalues -- 2.17545 2.18337 2.19993 2.21324 2.22158 Alpha virt. eigenvalues -- 2.22857 2.24099 2.24582 2.26053 2.26152 Alpha virt. eigenvalues -- 2.26678 2.27405 2.27955 2.28433 2.29681 Alpha virt. eigenvalues -- 2.30028 2.30957 2.31064 2.32090 2.33327 Alpha virt. eigenvalues -- 2.34673 2.35165 2.36186 2.37131 2.38147 Alpha virt. eigenvalues -- 2.38795 2.40029 2.40092 2.40941 2.41323 Alpha virt. eigenvalues -- 2.42114 2.43931 2.45383 2.45792 2.47061 Alpha virt. eigenvalues -- 2.47960 2.49085 2.49249 2.50043 2.50356 Alpha virt. eigenvalues -- 2.50924 2.52791 2.53781 2.54404 2.55905 Alpha virt. eigenvalues -- 2.57129 2.57304 2.57992 2.58490 2.58897 Alpha virt. eigenvalues -- 2.59261 2.59382 2.60325 2.61236 2.61390 Alpha virt. eigenvalues -- 2.61763 2.64191 2.64774 2.65873 2.66388 Alpha virt. eigenvalues -- 2.68021 2.68408 2.68771 2.69153 2.70348 Alpha virt. eigenvalues -- 2.71986 2.73199 2.75254 2.76076 2.76433 Alpha virt. eigenvalues -- 2.77474 2.78730 2.79592 2.80629 2.82487 Alpha virt. eigenvalues -- 2.83422 2.83641 2.84463 2.87198 2.89050 Alpha virt. eigenvalues -- 2.90186 2.91619 2.91799 2.94208 2.94501 Alpha virt. eigenvalues -- 2.96755 2.98416 3.01672 3.04538 3.05562 Alpha virt. eigenvalues -- 3.06040 3.07307 3.09160 3.10940 3.13351 Alpha virt. eigenvalues -- 3.14311 3.18585 3.19206 3.20011 3.20360 Alpha virt. eigenvalues -- 3.24445 3.26310 3.27008 3.31361 3.32515 Alpha virt. eigenvalues -- 3.36281 3.37003 3.39647 3.40973 3.46205 Alpha virt. eigenvalues -- 3.47515 3.48309 3.48686 3.50570 3.52660 Alpha virt. eigenvalues -- 3.55043 3.56761 3.57775 3.78829 3.80008 Alpha virt. eigenvalues -- 3.84429 3.97543 4.03337 4.06581 4.07952 Alpha virt. eigenvalues -- 4.09313 4.11001 4.14879 4.15589 4.16435 Alpha virt. eigenvalues -- 4.18069 4.19622 4.23259 4.29389 4.32862 Alpha virt. eigenvalues -- 4.36735 4.37989 4.42191 4.43552 4.43949 Alpha virt. eigenvalues -- 4.44779 4.49131 4.53487 4.59935 4.64817 Alpha virt. eigenvalues -- 4.65078 4.76623 4.87495 4.91792 5.31893 Alpha virt. eigenvalues -- 5.71273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.334488 -0.000068 -0.000000 0.000009 0.000014 -0.083170 2 F -0.000068 9.098935 -0.000001 0.000014 -0.000387 -0.000000 3 F -0.000000 -0.000001 9.085737 0.000000 -0.000000 -0.000000 4 O 0.000009 0.000014 0.000000 8.235008 -0.005571 0.003555 5 N 0.000014 -0.000387 -0.000000 -0.005571 6.757985 0.000007 6 N -0.083170 -0.000000 -0.000000 0.003555 0.000007 6.906063 7 N -0.000001 -0.000002 -0.000000 -0.019428 0.257651 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.074950 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001932 0.001076 0.000000 0.223464 -0.035553 -0.003300 11 C -0.064592 -0.006686 -0.000000 -0.064256 0.003732 -0.062891 12 C 0.002537 -0.003805 -0.000000 -0.043947 0.227063 -0.003304 13 C -0.000194 -0.059147 0.000023 -0.055258 -0.008954 0.000028 14 C 0.003280 0.000091 -0.000000 -0.003088 -0.000080 -0.006215 15 C 0.294496 -0.000001 0.000000 -0.003293 0.000306 0.437443 16 C -0.000062 0.273239 0.003348 0.003075 -0.000205 -0.000001 17 C 0.000004 0.002958 0.003239 -0.007430 0.001094 0.000001 18 C -0.087392 0.000000 -0.000000 0.000318 -0.000004 0.428314 19 C -0.000001 -0.037034 -0.037134 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041055 0.000950 -0.000002 0.000000 21 C -0.000001 0.000023 0.000000 -0.000235 0.385453 -0.000000 22 C 0.317707 0.000000 0.000000 -0.000010 -0.000000 -0.112658 23 C -0.000000 0.002565 0.286475 -0.000016 0.000014 0.000000 24 C 0.003136 0.000000 -0.000000 0.000011 -0.000000 -0.066156 25 C 0.000000 -0.000000 0.000000 0.000313 -0.108015 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.004915 27 C 0.000151 -0.000000 0.000000 -0.000045 0.000000 -0.008786 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 0.000804 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001127 0.014496 0.000000 0.003168 -0.000012 0.003727 33 H -0.001628 0.000139 0.000000 -0.000412 -0.037239 0.001837 34 H 0.001224 0.012570 0.000000 0.003413 -0.033161 0.000138 35 H 0.000226 -0.000002 -0.000000 0.007519 -0.000002 0.007119 36 H -0.000181 0.000010 0.000000 -0.000331 -0.000001 0.000255 37 H 0.001098 -0.000000 0.000000 0.000185 0.000001 -0.000315 38 H 0.000012 0.000002 0.000000 0.285643 -0.008839 0.000027 39 H 0.000000 -0.000019 -0.000022 0.020410 0.000058 -0.000000 40 H 0.000000 -0.000444 -0.001611 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000970 0.000004 -0.000001 0.000000 42 H -0.000000 0.000219 0.000000 0.000001 -0.040260 -0.000000 43 H -0.029109 0.000000 -0.000000 -0.000000 0.000000 0.003883 44 H 0.000000 -0.000000 0.000000 0.000006 0.004922 -0.000000 45 H -0.000023 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000125 -0.000000 -0.000000 0.000197 -0.000000 0.017672 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 -0.000001 0.000000 -0.000000 -0.001932 -0.064592 0.002537 2 F -0.000002 0.000001 0.000000 0.001076 -0.006686 -0.003805 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019428 -0.000018 -0.000000 0.223464 -0.064256 -0.043947 5 N 0.257651 -0.074950 0.000000 -0.035553 0.003732 0.227063 6 N 0.000003 0.000000 -0.000000 -0.003300 -0.062891 -0.003304 7 N 6.843648 -0.063941 0.000000 -0.000268 -0.000014 -0.056814 8 N -0.063941 6.765077 0.000000 -0.000184 0.000001 0.005309 9 N 0.000000 0.000000 6.747996 -0.000000 0.000000 0.000000 10 C -0.000268 -0.000184 -0.000000 4.954624 0.346491 0.335907 11 C -0.000014 0.000001 0.000000 0.346491 5.158814 -0.054202 12 C -0.056814 0.005309 0.000000 0.335907 -0.054202 5.067831 13 C -0.001133 -0.000349 0.000000 0.280362 -0.066416 -0.069273 14 C -0.000001 -0.000000 -0.000000 -0.045341 0.354078 0.005285 15 C -0.000021 -0.000000 0.000000 -0.039271 0.320824 -0.008020 16 C -0.000031 -0.000040 0.000000 -0.050619 -0.000401 -0.004445 17 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0.000276 -0.000191 -0.000000 -0.037992 -0.009630 0.379747 34 H 0.003832 0.000224 0.000000 -0.025991 -0.002141 0.370343 35 H 0.000001 0.000000 -0.000000 -0.007634 -0.032730 0.000205 36 H 0.000000 -0.000000 0.000000 -0.006997 -0.032228 0.000077 37 H 0.000000 0.000000 0.000000 0.004678 -0.031297 -0.000063 38 H 0.058050 0.000342 -0.000000 -0.028646 0.006126 -0.008700 39 H 0.000071 -0.000001 -0.000000 -0.012789 -0.000004 0.000534 40 H 0.000000 0.000000 0.000000 -0.000078 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000090 0.000001 0.000001 42 H 0.002802 -0.029041 0.000000 -0.000024 0.000007 0.001499 43 H 0.000000 -0.000000 0.000000 0.000001 -0.000032 0.000000 44 H -0.046846 -0.039806 -0.000000 0.000002 0.000000 -0.000126 45 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000002 -0.000061 -0.000000 47 H -0.000000 -0.000000 0.000529 -0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000520 -0.000000 0.000000 -0.000000 13 14 15 16 17 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0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000194 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 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 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 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461221 -0.000000 0.002290 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495149 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002290 -0.000000 0.531262 -0.000129 -0.004218 0.000014 46 H -0.000009 -0.000000 -0.000129 0.520369 0.000014 -0.004219 47 H -0.000001 -0.000000 -0.004218 0.000014 0.515654 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004219 -0.000128 0.517334 Mulliken charges: 1 1 S 0.310682 2 F -0.298724 3 F -0.298031 4 O -0.583875 5 N -0.285019 6 N -0.468879 7 N -0.329195 8 N -0.517321 9 N -0.540951 10 C 0.215053 11 C -0.149270 12 C -0.113495 13 C -0.008468 14 C -0.381929 15 C 0.035204 16 C 0.338999 17 C -0.153903 18 C 0.256249 19 C -0.241258 20 C -0.191566 21 C 0.277524 22 C -0.392193 23 C 0.360708 24 C 0.054535 25 C 0.209685 26 C -0.158522 27 C -0.148626 28 C -0.118036 29 C -0.111497 30 C 0.037500 31 C 0.281009 32 H 0.164438 33 H 0.198012 34 H 0.185347 35 H 0.160475 36 H 0.145100 37 H 0.146340 38 H 0.351290 39 H 0.161603 40 H 0.179996 41 H 0.166416 42 H 0.200914 43 H 0.204541 44 H 0.176780 45 H 0.160229 46 H 0.166355 47 H 0.173469 48 H 0.172302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310682 2 F -0.298724 3 F -0.298031 4 O -0.232584 5 N -0.285019 6 N -0.468879 7 N -0.329195 8 N -0.517321 9 N -0.540951 10 C 0.215053 11 C 0.015168 12 C 0.269864 13 C -0.008468 14 C 0.069986 15 C 0.035204 16 C 0.338999 17 C 0.007700 18 C 0.256249 19 C -0.061262 20 C -0.025150 21 C 0.478439 22 C -0.187653 23 C 0.360708 24 C 0.054535 25 C 0.386466 26 C 0.001708 27 C 0.017730 28 C 0.055433 29 C 0.060806 30 C 0.037500 31 C 0.281009 Electronic spatial extent (au): = 17454.8282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4642 Y= -3.3349 Z= 5.5924 Tot= 8.5002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6575 YY= -190.2763 ZZ= -164.7005 XY= -4.4433 XZ= 26.1040 YZ= -5.9891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4461 YY= 11.9352 ZZ= 37.5109 XY= -4.4433 XZ= 26.1040 YZ= -5.9891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -634.9745 YYY= 9.0290 ZZZ= -34.3971 XYY= 11.5162 XXY= -136.6448 XXZ= 231.4041 XZZ= -26.5961 YZZ= 14.9016 YYZ= -36.9310 XYZ= 26.9408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25743.4054 YYYY= -2996.3094 ZZZZ= -1930.7111 XXXY= -646.0573 XXXZ= 1709.5195 YYYX= 377.0844 YYYZ= 13.5701 ZZZX= 48.0095 ZZZY= 127.7092 XXYY= -3897.5964 XXZZ= -3372.4366 YYZZ= -815.0899 XXYZ= 86.6162 YYXZ= 61.3749 ZZXY= -46.2619 N-N= 3.090301148436D+03 E-N=-1.038057854936D+04 KE= 1.781230606246D+03 NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 8 20:35:17 2023. Job cpu time: 1 days 14 hours 54 minutes 0.6 seconds. Elapsed time: 0 days 9 hours 44 minutes 12.9 seconds. File lengths (MBytes): RWF= 401 Int= 0 D2E= 0 Chk= 29 Scr= 1